Gaussian 09 GINC-KIMIK2078 CBGUSER 000259253 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:20,19,16,17,15,12,13,11,14,6,8,7,10,5,9,18,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s4s5;s7;s6;s8;s10;s11s14;s12;s13s16;s2s3s4;s2;s19;s11;s12;s13;s14;s15;s16;s4;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25818.inp" -scrdir="/scratch/" chk=000259253.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259253 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 11 11 12 12 13 13 14 14 15 16 16 17 19 19 19 20 20 20 9 18 19 18 10 18 27 6 7 10 8 12 9 11 9 13 14 15 21 16 22 17 23 15 24 25 17 26 28 20 29 30 31 32 33 1.2028 1.3807 1.4775 1.2117 1.4244 1.4014 1.0325 1.4762 1.4307 1.3963 1.4313 1.3847 1.5128 1.375 1.4999 1.3802 1.4243 1.4159 1.09 1.4115 1.0896 1.4115 1.0912 1.3834 1.0984 1.0916 1.391 1.091 1.089 1.5115 1.1038 1.1038 1.0975 1.0992 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 10 10 18 6 6 7 5 5 8 5 5 9 6 6 9 1 1 7 4 4 5 7 7 15 6 6 16 8 8 17 10 10 15 11 11 14 12 12 17 13 13 16 2 2 3 2 2 2 20 20 29 19 19 19 31 31 32 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 18 27 27 7 10 10 8 12 12 9 11 11 9 13 13 7 8 8 5 14 14 15 21 21 16 22 22 17 23 23 15 24 24 14 25 25 17 26 26 16 28 28 3 4 4 20 29 30 29 30 30 31 32 33 32 33 33 115.2832 125.028 117.4734 117.4986 108.3397 132.7318 118.9285 108.6044 131.5483 119.8473 109.1579 122.4159 128.4262 109.3423 121.4374 129.2202 127.3111 128.1331 104.5557 119.5235 121.6137 118.8628 117.9078 121.2664 120.8258 118.5956 121.7991 119.6053 118.3343 120.8702 120.7955 120.7055 119.3154 119.9792 121.1795 119.0692 119.7513 121.2864 118.8536 119.86 120.499 119.3112 120.1898 123.863 106.8498 129.2872 103.2193 107.5009 107.5364 113.8779 113.8774 110.2056 111.1028 111.5726 111.5726 107.8414 107.842 106.693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 18 18 18 27 27 10 10 27 27 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 4 4 5 5 7 7 21 21 6 6 22 22 8 8 23 23 10 10 24 24 12 12 26 26 2 2 2 29 29 29 30 30 30 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 19 19 19 10 10 10 10 18 18 18 18 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 20 3 4 20 29 30 5 14 5 14 2 3 2 3 8 12 8 12 9 11 9 11 4 14 4 14 9 13 9 13 16 22 16 22 1 8 1 8 15 21 15 21 1 7 1 7 17 23 17 23 15 24 15 24 14 25 14 25 17 26 17 26 16 28 16 28 11 25 11 25 13 28 13 28 31 32 33 31 32 33 31 32 33 -0.0372 179.972 179.7351 -59.5974 59.0517 179.9892 -0.0097 -0.0139 179.9872 179.9783 -0.0119 -0.0186 179.9912 -0.0003 179.9953 -179.9918 0.0038 0.0064 -179.9876 179.9993 0.0053 -0.0033 179.9956 -179.9941 0.0049 -0.0059 179.9932 179.9979 -0.003 -179.9933 0.0071 0.0019 -179.9977 179.9937 -0.0097 -0.0128 179.9838 -0.0054 179.9998 -179.9981 0.0071 -179.994 0.0095 0.007 -179.9895 0.0018 179.9997 -179.9993 -0.0014 179.9839 -0.0167 -0.015 179.9843 -0.0049 179.9903 179.9899 -0.0149 0.0004 -179.9995 179.9999 0.0001 0.0005 -179.9992 -179.9974 0.0029 0.0152 -179.9799 -179.9841 0.0207 -0.0016 179.9981 179.9983 -0.002 179.9719 -59.6485 59.5914 63.7527 -175.8676 -56.6278 -63.7667 56.6129 175.8528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9333 LenP2D= 30270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.18D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00614 0.00645 0.00732 0.01256 0.01368 0.01453 0.01517 0.01592 0.01673 0.01680 0.01691 0.01757 0.01829 0.01947 0.01952 0.02019 0.02025 0.02072 0.02083 0.02092 0.02132 0.02169 0.02181 0.02204 0.02223 0.04859 0.05460 0.05599 0.05688 0.05855 0.10403 0.11268 0.13486 0.15222 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16010 0.16018 0.16264 0.20528 0.21950 0.22033 0.22157 0.22692 0.23458 0.23822 0.24263 0.24862 0.24951 0.25000 0.25058 0.25249 0.26723 0.27900 0.30887 0.31300 0.32144 0.33263 0.33273 0.33770 0.33781 0.33949 0.34012 0.34282 0.34636 0.34689 0.34714 0.34794 0.34881 0.35047 0.35736 0.36220 0.38584 0.40694 0.41212 0.41376 0.42386 0.42854 0.43120 0.45746 0.46717 0.47004 0.47557 0.48602 0.49369 0.49860 0.53026 0.80687 0.98914 RFO step: Lambda=-9.38774518D-07. 1 2 3 0.00187967 0.00000256 0.00000000 0.00000099 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.38630 2.65672 2.82012 2.37198 2.67653 2.62562 1.92598 2.82822 2.69933 2.67988 2.70608 2.66711 2.83642 2.64669 2.83581 2.64750 2.70238 2.67899 2.06759 2.68597 2.07013 2.67972 2.06933 2.66267 2.06377 2.06920 2.67073 2.07049 2.06893 2.88150 2.08808 2.08806 2.08836 2.08497 2.08496 2.01202 2.23641 2.05449 1.99229 1.88910 2.31940 2.07468 1.88492 2.33173 2.06653 1.90648 2.14437 2.23233 1.90642 2.13962 2.23714 2.22378 2.22155 1.83785 2.08791 2.12383 2.07144 2.05367 2.09901 2.13051 2.08211 2.15553 2.04555 2.06835 2.09124 2.12360 2.11006 2.06951 2.10361 2.11215 2.09724 2.07380 2.11965 2.07784 2.08570 2.09012 2.10081 2.09225 2.17216 1.87360 2.23741 1.86207 1.89120 1.89125 1.96370 1.96380 1.88929 1.91302 1.93767 1.93750 1.89008 1.89008 1.89422 0.00112 3.13906 -3.13960 -1.02122 1.02505 -3.14103 0.00075 0.00103 -3.14037 -3.13879 -0.00104 0.00234 3.14009 0.00002 3.14147 -3.14149 -0.00004 0.00049 -3.14152 -3.14117 0.00000 0.00011 3.14152 -3.14139 0.00002 -0.00051 3.14139 3.14119 -0.00009 -3.14136 0.00023 0.00008 -3.14151 -3.14010 -0.00078 0.00194 3.14126 -0.00004 -3.14149 3.14105 -0.00040 3.14011 0.00079 -0.00181 -3.14113 0.00006 3.14149 -3.14117 0.00026 3.14141 -0.00002 0.00000 -3.14143 0.00006 -3.14158 3.14151 -0.00014 -0.00004 3.14149 3.14155 -0.00011 -0.00001 3.14153 -3.14144 0.00010 -0.00005 -3.14159 3.14138 -0.00016 0.00001 -3.14154 -3.14152 0.00012 3.14135 -1.05452 1.05414 1.06970 -3.12618 -1.01751 -1.07007 1.01724 3.12591 -0.00015 0.00003 -0.00001 -0.00010 0.00005 0.00027 -0.00007 -0.00001 -0.00002 -0.00002 -0.00003 0.00004 0.00011 -0.00002 0.00009 0.00002 0.00005 0.00012 0.00002 0.00006 0.00004 0.00007 0.00003 0.00005 -0.00004 0.00000 0.00005 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00005 0.00005 -0.00002 0.00019 -0.00008 -0.00011 0.00000 -0.00002 0.00002 0.00003 -0.00004 0.00001 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00006 -0.00010 0.00009 0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00005 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00004 -0.00005 0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00010 0.00013 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00014 0.00011 -0.00013 0.00012 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00005 -0.00006 0.00003 0.00001 0.00000 0.00002 0.00001 0.00004 -0.00005 0.00006 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00018 0.00025 0.00037 0.00007 -0.00034 0.00033 -0.00002 -0.00011 -0.00024 0.00004 -0.00025 0.00015 0.00039 -0.00011 0.00033 0.00000 0.00008 0.00026 -0.00001 -0.00001 0.00004 0.00006 0.00003 -0.00001 0.00000 0.00000 0.00007 0.00001 0.00001 0.00011 0.00000 -0.00001 -0.00001 0.00004 0.00004 -0.00043 0.00033 0.00028 -0.00061 -0.00001 0.00020 -0.00019 0.00015 -0.00009 -0.00006 0.00010 0.00029 -0.00040 0.00002 0.00005 -0.00007 0.00003 0.00024 -0.00027 0.00017 -0.00027 0.00010 -0.00011 0.00034 -0.00023 0.00008 0.00008 -0.00017 0.00006 0.00036 -0.00042 -0.00001 -0.00025 0.00025 -0.00008 -0.00017 0.00026 -0.00006 -0.00018 0.00023 -0.00008 -0.00027 0.00035 0.00000 0.00015 -0.00015 0.00001 -0.00015 -0.00005 0.00005 0.00009 0.00003 -0.00015 -0.00006 -0.00005 0.00009 0.00008 0.00011 -0.00143 0.00171 -0.00073 -0.00074 -0.00081 0.00001 0.00000 -0.00018 -0.00019 -0.00185 0.00144 -0.00166 0.00163 -0.00003 0.00016 -0.00022 -0.00003 -0.00037 -0.00022 -0.00022 -0.00006 0.00019 0.00020 -0.00001 0.00000 0.00043 0.00026 0.00027 0.00010 -0.00026 -0.00019 -0.00005 0.00001 -0.00115 0.00062 -0.00131 0.00046 0.00008 -0.00002 0.00026 0.00016 0.00112 -0.00064 0.00130 -0.00046 -0.00008 0.00003 -0.00028 -0.00017 0.00006 0.00003 0.00005 0.00002 -0.00003 -0.00006 0.00007 0.00005 -0.00001 0.00002 -0.00008 -0.00004 0.00001 0.00005 -0.00010 -0.00006 -0.00003 -0.00001 0.00000 0.00002 0.00004 0.00000 0.00000 -0.00004 -0.00008 -0.00011 -0.00004 0.00007 0.00004 0.00010 -0.00008 -0.00011 -0.00005 -0.00005 -0.00026 -0.00038 -0.00022 0.00051 0.00010 -0.00008 0.00004 0.00025 -0.00013 0.00023 -0.00013 -0.00005 0.00004 -0.00008 0.00000 0.00005 -0.00002 0.00006 0.00013 0.00004 0.00008 0.00003 0.00007 -0.00009 0.00001 -0.00001 0.00001 0.00003 -0.00011 0.00001 0.00003 -0.00001 0.00006 0.00006 0.00043 0.00028 -0.00057 0.00028 0.00002 -0.00026 0.00024 -0.00008 -0.00006 0.00014 -0.00005 -0.00026 0.00031 0.00003 -0.00012 0.00009 0.00000 -0.00008 0.00008 -0.00053 0.00062 -0.00010 0.00008 -0.00016 0.00009 -0.00008 -0.00018 0.00025 -0.00001 -0.00021 0.00022 -0.00003 0.00030 -0.00027 0.00007 0.00004 -0.00011 -0.00001 0.00012 -0.00011 0.00006 0.00012 -0.00018 -0.00008 -0.00013 0.00022 -0.00008 0.00013 0.00009 -0.00006 -0.00011 0.00004 0.00028 0.00002 0.00000 -0.00007 -0.00006 -0.00018 -0.00014 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-0.00017 -0.00012 -0.00007 -0.00001 -0.00001 0.00006 0.00006 0.00000 -0.00003 -0.00009 -0.00002 0.00006 -0.00009 0.00005 0.00012 -0.00002 -0.00003 0.00005 -0.00010 2.38607 2.65670 2.82012 2.37183 2.67669 2.62605 1.92588 2.82815 2.69933 2.67980 2.70605 2.66713 2.83675 2.64662 2.83606 2.64750 2.70251 2.67923 2.06764 2.68609 2.07022 2.67986 2.06939 2.66273 2.06367 2.06922 2.67079 2.07051 2.06898 2.88150 2.08809 2.08808 2.08834 2.08507 2.08506 2.01202 2.23702 2.05420 1.99196 1.88911 2.31934 2.07473 1.88500 2.33158 2.06661 1.90654 2.14441 2.23224 1.90647 2.13955 2.23716 2.22381 2.22171 1.83767 2.08755 2.12419 2.07145 2.05363 2.09919 2.13036 2.08212 2.15544 2.04563 2.06840 2.09139 2.12339 2.11002 2.06957 2.10360 2.11213 2.09710 2.07395 2.11958 2.07777 2.08583 2.09010 2.10066 2.09242 2.17208 1.87362 2.23748 1.86200 1.89119 1.89128 1.96370 1.96378 1.88936 1.91314 1.93763 1.93744 1.89010 1.89010 1.89416 -0.00045 3.14102 -3.13917 -1.02084 1.02552 -3.14089 0.00085 0.00099 -3.14045 -3.14086 0.00060 0.00045 -3.14128 0.00000 -3.14131 3.14130 -0.00001 -0.00031 3.14119 3.14153 -0.00016 0.00053 -3.14120 -3.14137 0.00007 0.00031 -3.14128 -3.14152 0.00008 3.14130 -0.00010 0.00001 -3.14138 3.14082 0.00048 -0.00067 -3.14100 0.00011 -3.14155 3.14158 -0.00007 -3.14082 -0.00048 0.00077 3.14111 -0.00010 3.14154 3.14150 -0.00005 3.14151 0.00001 0.00006 -3.14143 0.00003 3.14151 -3.14149 -0.00002 -0.00008 3.14154 3.14132 -0.00024 0.00002 -3.14156 3.14157 -0.00001 -0.00012 3.14159 3.14138 -0.00010 0.00007 -3.14154 -3.14156 0.00002 3.14134 -1.05446 1.05406 1.06975 -3.12605 -1.01753 -1.07009 1.01729 3.12581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000048 0.006303 0.001880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.418286e-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 R35 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 11 11 12 12 13 13 14 14 15 16 16 17 19 19 19 20 20 20 9 18 19 18 10 18 27 6 7 10 8 12 9 11 9 13 14 15 21 16 22 17 23 15 24 25 17 26 28 20 29 30 31 32 33 1.2628 1.4059 1.4923 1.2552 1.4164 1.3894 1.0192 1.4966 1.4284 1.4181 1.432 1.4114 1.501 1.4006 1.5006 1.401 1.43 1.4177 1.0941 1.4214 1.0955 1.418 1.095 1.409 1.0921 1.095 1.4133 1.0957 1.0948 1.5248 1.105 1.105 1.1051 1.1033 1.1033 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 18 10 10 18 6 6 7 5 5 8 5 5 9 6 6 9 1 1 7 4 4 5 7 7 15 6 6 16 8 8 17 10 10 15 11 11 14 12 12 17 13 13 16 2 2 3 2 2 2 20 20 29 19 19 19 31 31 32 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 18 27 27 7 10 10 8 12 12 9 11 11 9 13 13 7 8 8 5 14 14 15 21 21 16 22 22 17 23 23 15 24 24 14 25 25 17 26 26 16 28 28 3 4 4 20 29 30 29 30 30 31 32 33 32 33 33 115.2801 128.1366 117.7135 114.1499 108.2373 132.8921 118.8705 107.9981 133.5984 118.4035 109.2335 122.8636 127.9029 109.23 122.5913 128.1787 127.4135 127.2853 105.301 119.6284 121.6866 118.685 117.6664 120.2646 122.069 119.296 123.5029 117.2012 118.5077 119.8193 121.673 120.8975 118.5745 120.5281 121.0171 120.1628 118.8201 121.4467 119.0513 119.502 119.7548 120.3678 119.8774 124.4557 107.3495 128.1944 106.6888 108.3579 108.3606 112.5119 112.5176 108.2483 109.6079 111.0201 111.0103 108.2935 108.2938 108.5309 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 18 18 18 18 18 27 27 10 10 27 27 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 4 4 5 5 7 7 21 21 6 6 22 22 8 8 23 23 10 10 24 24 12 12 26 26 2 2 2 29 29 29 30 30 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 18 18 19 19 19 10 10 10 10 18 18 18 18 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 3 4 20 29 30 5 14 5 14 2 3 2 3 8 12 8 12 9 11 9 11 4 14 4 14 9 13 9 13 16 22 16 22 1 8 1 8 15 21 15 21 1 7 1 7 17 23 17 23 15 24 15 24 14 25 14 25 17 26 17 26 16 28 16 28 11 25 11 25 13 28 13 28 31 32 33 31 32 33 31 32 0.0644 179.8547 -179.8861 -58.5115 58.7311 -179.9677 0.0431 0.0593 -179.9299 -179.8397 -0.0598 0.1342 -180.0859 0.0009 -180.0071 180.0057 -0.0022 0.028 180.004 180.024 -0.0001 0.0063 -180.0041 -179.9884 0.0011 -0.0294 -180.0119 -180.0229 -0.0053 180.0133 0.0135 0.0047 -179.9951 180.0856 -0.0447 0.1112 -180.0192 -0.0023 -179.994 179.9689 -0.0227 -180.0848 0.0453 -0.1037 180.0265 0.0033 179.994 180.0244 0.0151 179.9896 -0.0013 0.0002 -179.9907 0.0037 180.0006 -180.0048 -0.0079 -0.0024 179.9941 179.9975 -0.006 -0.0008 -180.0035 180.0088 0.006 -0.0027 180.0003 179.988 -0.009 0.0004 -179.9969 -179.9961 0.0066 179.9862 -60.4197 60.3979 61.2892 -179.1167 -58.2991 -61.3103 58.2838 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,19,16,17,15,12,13,11,14,6,8,7,10,5,9,18,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s4s5;s7;s6;s8;s10;s11s14;s12;s13s16;s2s3s4;s2;s19;s11;s12;s13;s14;s15;s16;s4;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.201167 0.000000 7.767793 2.288815 0.000000 5.997683 2.234281 2.362767 0.000000 3.560689 4.649061 4.377175 2.436995 0.000000 3.557366 5.041870 5.378948 3.103863 1.476249 0.000000 2.437403 5.975130 5.339495 3.740849 1.430671 2.356953 0.000000 2.434028 6.468756 6.654912 4.467994 2.361393 1.431312 2.383044 0.000000 1.202764 7.016858 6.701967 4.829378 2.399137 2.391788 1.512783 1.499947 0.000000 4.814976 3.612429 2.995011 1.424431 1.396317 2.631824 2.434983 3.737820 3.715044 0.000000 3.098727 6.427984 5.293188 4.268197 2.458936 3.673211 1.374970 3.731875 2.600876 2.843826 0.000000 4.809278 4.636179 5.562891 3.204411 2.609246 1.384673 3.718264 2.436949 3.700671 3.342148 4.990540 0.000000 3.117783 7.355100 7.830768 5.544745 3.676287 2.452410 3.741227 1.380200 2.602463 5.008911 5.062536 2.840414 0.000000 5.178695 4.315801 2.867729 2.486902 2.428669 3.867548 2.775902 4.726449 4.274171 1.424319 2.438661 4.738024 6.080264 0.000000 4.490639 5.690256 4.184678 3.748558 2.804961 4.255629 2.391205 4.718609 3.847582 2.440275 1.415931 5.392745 6.096079 1.383445 0.000000 5.176685 5.818625 6.941758 4.594873 3.838351 2.404294 4.704193 2.772611 4.256076 4.727630 6.055334 1.411517 2.433159 6.100632 6.641918 0.000000 4.503773 7.061313 7.945101 5.584457 4.250401 2.796746 4.719127 2.397229 3.843546 5.405652 6.090301 2.442634 1.411543 6.663088 6.938876 1.390983 0.000000 7.291023 1.380663 1.211665 1.401447 3.753705 4.504286 4.940925 5.866800 6.150777 2.506925 5.207793 4.490814 6.940222 2.976158 4.358928 5.835300 6.914676 0.000000 9.605171 1.477502 2.707014 3.607494 6.044483 6.514876 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13244 0.85920 0.97618 0.83515 1.13712 1.31154 0.95680 0.21373 0.35879 0.33159 1.13234 0.85934 0.94730 0.88424 1.01320 1.14202 1.28523 0.20686 0.34290 0.48034 1.13243 0.85925 0.97068 0.83456 1.25214 1.10398 1.06571 0.37571 0.24914 0.39264 1.15909 0.83117 0.81723 0.75200 0.95229 0.99097 1.18459 0.12290 0.19082 0.48443 1.17422 0.81368 0.74426 0.47656 0.92671 0.90867 0.81087 -0.06129 -0.05869 0.23393 1.17432 0.81369 0.75543 0.42298 0.92579 0.92636 0.76754 -0.18726 -0.14377 0.20665 1.17431 0.81370 0.75141 0.45924 0.89937 0.94015 0.78623 -0.18955 -0.10619 0.23207 1.17430 0.81369 0.75123 0.45728 0.91779 0.92354 0.78891 -0.24500 -0.01513 0.23110 1.17452 0.81360 0.79112 0.30951 0.89490 0.92922 0.69130 0.15098 0.38710 0.16466 1.17435 0.81388 0.76228 0.31972 0.86985 0.90624 0.81105 -0.09395 -0.11266 0.19336 1.17433 0.81398 0.75139 0.57415 0.94329 0.94453 0.74773 0.19742 0.10992 0.21668 1.17431 0.81400 0.74854 0.53871 0.93188 0.92829 0.78488 0.18001 -0.01458 0.25852 1.17436 0.81395 0.75423 0.57792 0.96670 0.92691 0.73206 0.19906 0.07797 0.21191 1.17433 0.81402 0.75274 0.55004 0.97905 0.89892 0.75779 0.13417 0.05238 0.23225 1.17438 0.81407 0.75458 0.53619 0.91821 0.95035 0.75117 -0.06064 0.14656 0.24222 1.17440 0.81406 0.75671 0.53043 0.92899 0.94059 0.74284 0.01952 0.13979 0.23105 1.17437 0.81413 0.75507 0.52099 0.92547 0.93628 0.76154 0.01169 0.08684 0.24168 1.17442 0.81427 0.79972 0.11520 0.86255 0.85048 0.79610 0.10070 0.08179 0.14826 1.17444 0.81420 0.75306 0.59829 0.65649 0.94346 0.98170 0.02424 0.07121 0.20353 1.17419 0.81434 0.72698 0.67552 0.92656 0.86864 0.93800 0.20824 0.12405 0.22629 0.51480 0.20529 0.52853 0.26137 0.51447 0.20494 0.50269 0.19701 0.51681 0.24525 0.51742 0.24781 0.48716 0.19225 0.51776 0.24183 0.51380 0.25513 0.51372 0.25506 0.51043 0.27361 0.51022 0.25752 0.51023 0.25753 -3.5450 3.6030 -0.0577 5.0549 -113.8753 -102.8861 -118.5156 0.0559 0.0669 -0.3240 -2.1163 8.8729 -6.7566 0.0559 0.0669 -0.3240 -110.9203 -5.2946 7.6800 39.8990 79.8560 1.0691 4.5754 -6.5999 2.0139 -0.5179 -5791.6619 -2252.2937 -136.3046 33.9931 1.2949 32.9730 11.8553 -0.0588 21.4749 -1436.1278 -1049.4713 -495.9057 4.3277 -1.9642 -13.0075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,19,16,17,15,12,13,11,14,6,8,7,10,5,9,18,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s4s5;s7;s6;s8;s10;s11s14;s12;s13s16;s2s3s4;s2;s19;s11;s12;s13;s14;s15;s16;s4;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.260106 0.000000 7.885460 2.355582 0.000000 6.059828 2.252096 2.379649 0.000000 3.609855 4.662518 4.443489 2.450134 0.000000 3.612072 5.033607 5.449561 3.139869 1.496630 0.000000 2.480047 5.997059 5.413261 3.747752 1.428423 2.370310 0.000000 2.478394 6.461691 6.724089 4.496807 2.369582 1.431994 2.386131 0.000000 1.262776 7.013258 6.761606 4.833403 2.388693 2.391250 1.500966 1.500645 0.000000 4.880257 3.637544 3.042875 1.416358 1.418133 2.672101 2.451048 3.768195 3.724266 0.000000 3.130254 6.492297 5.386323 4.290209 2.484593 3.715857 1.400569 3.757495 2.607177 2.873894 0.000000 4.871077 4.651864 5.676177 3.305942 2.673043 1.411373 3.763923 2.442405 3.716797 3.435163 5.071218 0.000000 3.133085 7.378495 7.933395 5.617341 3.714464 2.484888 3.759034 1.400997 2.610323 5.072709 5.097108 2.858642 0.000000 5.233455 4.384377 2.940639 2.485740 2.450093 3.909161 2.794234 4.755154 4.281612 1.430039 2.460436 4.832984 6.136439 0.000000 4.526164 5.780383 4.285411 3.771556 2.834490 4.303975 2.411476 4.747208 3.852140 2.469767 1.417662 5.490639 6.142056 1.409027 0.000000 5.225525 5.852747 7.068629 4.711753 3.905285 2.444473 4.748880 2.788113 4.275116 4.826474 6.130793 1.421357 2.448976 6.198748 6.736523 0.000000 4.531701 7.110345 8.079656 5.700546 4.317630 2.849404 4.759271 2.422815 3.862188 5.504182 6.152995 2.472579 1.418044 6.755203 7.020027 1.413292 0.000000 7.365261 1.405874 1.255197 1.389417 3.776446 4.523919 4.971293 5.886084 6.163879 2.523306 5.268620 4.551891 6.994026 3.028078 4.435664 5.912506 7.000301 0.000000 9.689538 1.492345 2.771219 3.632940 6.080247 6.523607 7.363825 7.949923 8.454048 4.939877 7.717144 6.117428 8.867690 5.430290 6.837149 7.266862 8.559925 2.448570 0.000000 10.578272 2.420567 4.261916 4.659912 7.019164 7.178192 8.387435 8.603825 9.319200 6.056632 8.912378 6.488046 9.337005 6.751676 8.158350 7.426074 8.803456 3.723822 1.524825 0.000000 2.942284 7.584517 6.401945 5.384041 3.469504 4.533725 2.168716 4.272814 2.884029 3.967813 1.094120 5.932305 5.493142 3.461314 2.203167 6.865430 6.693788 6.347737 8.795032 10.004110 0.000000 5.814638 3.699000 5.040097 2.781387 3.052881 2.213338 4.361282 3.463701 4.604452 3.359214 5.537456 1.095467 3.952299 4.786779 5.690969 2.154950 3.438769 3.833273 5.127100 5.410758 6.499564 0.000000 2.939738 8.439641 8.876315 6.605579 4.529402 3.468729 4.270687 2.165105 2.882257 5.933073 5.488266 3.953398 1.095045 6.868811 6.680581 3.452650 2.200149 7.991870 9.931117 10.427573 5.679637 5.047314 0.000000 6.319684 4.110326 2.192141 2.707577 3.433232 4.825551 3.886329 5.784081 5.372066 2.175238 3.450517 5.582787 7.146832 1.092100 2.177461 6.988591 7.670182 2.705383 4.902240 6.333094 4.368583 5.352423 7.919746 0.000000 5.277870 6.479294 4.681659 4.644705 3.929240 5.397515 3.411510 5.784944 4.774152 3.451938 2.183730 6.581054 7.169021 2.161441 1.094976 7.831424 8.093316 5.086396 7.382849 8.785242 2.548831 6.746710 7.643932 2.491686 0.000000 6.314599 5.966614 7.492067 5.221269 4.827868 3.432356 5.782998 3.883763 5.369424 5.581078 7.147026 2.175581 3.439533 6.994480 7.657564 1.095654 2.173237 6.274722 7.281781 7.213082 7.921488 2.454209 4.359429 7.692683 8.750188 0.000000 6.109992 2.263424 3.215934 1.019182 2.612401 2.770943 4.031770 4.200749 4.848960 2.094619 4.843749 2.534974 5.136899 3.386473 4.562287 3.880959 5.001086 2.031727 3.754874 4.472827 5.917525 1.826682 6.186489 3.717244 5.513061 4.280837 0.000000 5.279953 8.024901 9.119482 6.740614 5.410662 3.944099 5.795171 3.421188 4.781719 6.594868 7.177494 3.459046 2.186150 7.849874 8.092061 2.176608 1.094831 8.010813 9.443466 9.567367 7.654103 4.325983 2.546543 8.763022 9.158486 2.498239 5.991306 0.000000 9.937716 2.118193 2.708199 3.955360 6.357971 6.924332 7.568234 8.326970 8.728255 5.145336 7.803878 6.628523 9.304345 5.460181 6.835486 7.819654 9.073327 2.698203 1.104964 2.199144 8.857436 5.687472 10.347497 4.826438 7.289011 7.888775 4.220995 9.982152 0.000000 9.942441 2.118221 2.711984 3.957861 6.361736 6.926765 7.572967 8.329924 8.732324 5.149454 7.809636 6.629293 9.306619 5.465747 6.841626 7.819850 9.074365 2.699858 1.104954 2.199206 8.863503 5.687195 10.350129 4.832350 7.295705 7.887835 4.222347 9.982787 1.790672 0.000000 11.625998 3.391981 4.899417 5.643183 8.044792 8.264218 9.389018 9.692621 10.370813 7.012532 9.836448 7.592984 10.440910 7.587204 8.995387 8.522458 9.904082 4.580564 2.162718 1.105113 10.921638 6.515777 11.530919 7.057602 9.542548 8.280322 5.536709 10.656264 2.545842 2.546055 0.000000 10.492533 2.677514 4.688489 4.763661 7.006690 7.031304 8.395403 8.432663 9.234785 6.159726 9.012628 6.241949 9.080942 6.967643 8.353292 7.084243 8.470378 4.008497 2.179294 1.103320 10.102079 5.163564 10.170845 6.646369 9.040059 6.801611 4.442892 9.185319 3.114104 2.547623 1.789979 0.000000 10.487662 2.677182 4.686035 4.761219 7.002885 7.028523 8.390746 8.429360 9.230545 6.155913 9.007261 6.240766 9.078238 6.962929 8.347907 7.083684 8.468917 4.007064 2.179165 1.103311 10.096378 5.163511 10.167791 6.641755 9.034318 6.802393 4.441233 9.184295 2.547484 3.114047 1.789975 1.791192 0.000000 0.5316670 0.2081125 0.1498538 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= 218 218 219 219 219 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9302 LenP2D= 30041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.21D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -896.445293950663 -896.375942303300 0.069351647363 -896.685789753595 -0.309847450296 -896.687389018335 -0.001599264740 -896.768200837955 -0.080811819620 -896.802321800388 -0.034120962433 -896.803115236716 -0.000793436329 -896.803255027504 -0.000139790787 -896.803293102866 -0.000038075362 -896.803411221112 -0.000118118246 -896.803409913709 0.000001307403 -896.803411643327 -0.000001729618 -896.803411627866 0.000000015461 -896.803411656624 -0.000000028758 -896.803411659354 -0.000000002730 -896.803411659442 -0.000000000088 -896.803411659484 -0.000000000043 -896.803411659476 0.000000000008 -896.803411659 18 8.934026968255e+02 -4.940190995359e+03 1.725607932320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39469401e+00 1.41754678e+00 -2.27098149e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.081623200 -0.032327277 0.000550260 0.002321354 0.012874647 -0.000186344 -0.022926591 -0.059793318 0.000904953 0.004098068 -0.005413004 0.000088492 0.013623014 -0.005050584 0.000072979 0.006685937 -0.014121223 0.000222042 0.001446820 0.019540891 -0.000306762 -0.010343199 -0.006598335 0.000106224 -0.078768628 0.026350917 -0.000461399 -0.015648889 0.006725807 -0.000104994 0.001152158 -0.017577325 0.000278243 -0.005926940 0.008547285 -0.000138068 0.010670820 0.006124607 -0.000087878 -0.019725501 0.001441539 -0.000021609 0.012498767 -0.012815218 0.000207516 -0.013872397 0.008538910 -0.000135973 0.013690775 0.005235530 -0.000077386 0.034617013 0.053458188 -0.000792690 0.004061197 0.002348919 -0.000014300 -0.007864275 0.006878823 -0.000089966 0.003203485 -0.001024643 0.000011548 -0.001466366 0.006428844 -0.000100659 0.002703111 -0.001062453 0.000016995 0.004602907 0.002752519 -0.000072010 -0.001717628 -0.002171547 0.000044066 -0.000752185 0.003265213 -0.000055928 -0.008159212 -0.013200192 0.000206699 0.001469734 0.004102000 -0.000064073 -0.004092864 -0.000686553 0.001209269 -0.004046923 -0.000691389 -0.001224823 -0.005201837 -0.000486726 -0.000001095 0.001020771 -0.000759108 0.003797452 0.001024303 -0.000835744 -0.003780781 0.081623200 0.016398653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -896.817561415735 -896.817594216569 -0.000032800834 -896.817592072199 0.000002144370 -896.817594577875 -0.000002505676 -896.817594599124 -0.000000021249 -896.817594626724 -0.000000027600 -896.817594627737 -0.000000001013 -896.817594627740 -0.000000000003 -896.817594627779 -0.000000000039 -896.817594628 9 8.925140434171e+02 -4.908294198205e+03 1.710174633825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812504 -18.764541 -18.763656 -14.060630 -10.062879 -9.993000 -9.977181 -9.965731 -9.943075 -9.936818 -9.933474 -9.931178 -9.927039 -9.925142 -9.924013 -9.922411 -9.920916 -9.919220 -9.918525 -9.903984 -1.022558 -0.953862 -0.941499 -0.889199 -0.822003 -0.786635 -0.741034 -0.720614 -0.703486 -0.689834 -0.670698 -0.623274 -0.607575 -0.583412 -0.563311 -0.552433 -0.542751 -0.510924 -0.502164 -0.476535 -0.468223 -0.447475 -0.444688 -0.434933 -0.414106 -0.409761 -0.407831 -0.402539 -0.395925 -0.393375 -0.390266 -0.371690 -0.367345 -0.358512 -0.347480 -0.341264 -0.336558 -0.334615 -0.329443 -0.328097 -0.318320 -0.315861 -0.288318 -0.272965 -0.263209 -0.247958 -0.242248 -0.224371 -0.210454 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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|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81250 -18.76454 -18.76366 -14.06063 -10.06288 -9.99300 -9.97718 -9.96573 -9.94308 -9.93682 -9.93347 -9.93118 -9.92704 -9.92514 -9.92401 -9.92241 -9.92092 -9.91922 -9.91852 -9.90398 -1.02256 -0.95386 -0.94150 -0.88920 -0.82200 -0.78663 -0.74103 -0.72061 -0.70349 -0.68983 -0.67070 -0.62327 -0.60758 -0.58341 -0.56331 -0.55243 -0.54275 -0.51092 -0.50216 -0.47653 -0.46822 -0.44748 -0.44469 -0.43493 -0.41411 -0.40976 -0.40783 -0.40254 -0.39592 -0.39338 -0.39027 -0.37169 -0.36734 -0.35851 -0.34748 -0.34126 -0.33656 -0.33462 -0.32944 -0.32810 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0.00073 -0.00334 -0.00013 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13255 0.85911 0.97992 0.86179 1.09816 1.30941 0.95063 0.23730 0.38161 0.34605 1.13238 0.85933 0.94816 0.89547 1.01280 1.12079 1.28642 0.22799 0.34590 0.48376 1.13252 0.85919 0.97386 0.85547 1.24567 1.07450 1.06434 0.38785 0.26641 0.40509 1.15906 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0.91988 0.93543 0.73800 0.01285 0.13303 0.23598 1.17441 0.81415 0.75513 0.53448 0.91719 0.93241 0.75526 0.01715 0.08472 0.24474 1.17450 0.81430 0.80011 0.13918 0.85134 0.83394 0.78716 0.10149 0.07673 0.15766 1.17445 0.81422 0.75112 0.60004 0.65122 0.93948 0.98137 0.02745 0.07460 0.19849 1.17421 0.81436 0.72604 0.68267 0.91801 0.86718 0.93605 0.19889 0.12663 0.22885 0.51196 0.20600 0.52263 0.26157 0.51195 0.20489 0.50530 0.19342 0.51466 0.24819 0.51518 0.25328 0.49296 0.17459 0.51475 0.24618 0.51318 0.25552 0.51321 0.25557 0.50697 0.27726 0.50873 0.26127 0.50873 0.26127 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.156541 -0.313010 -0.264898 -0.464812 0.051596 0.326957 0.254272 0.197219 -0.321347 0.347352 -0.459471 -0.346536 -0.425535 -0.355120 -0.219617 -0.259908 -0.229638 0.263575 -0.212438 -0.672902 0.282038 0.215807 0.283161 0.301280 0.237159 0.231540 0.332457 0.239063 0.231301 0.231225 0.215771 0.229998 0.230004 0.00000 -1.46182526e+00 1.49439699e+00 -2.27215978e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7156 3.7984 -0.0578 5.3138 -115.3142 -102.2329 -119.1756 -0.7027 0.1270 -0.3217 -3.0733 10.0080 -6.9347 -0.7027 0.1270 -0.3217 -127.1083 -2.9088 7.5165 42.5924 89.5671 0.9601 3.3024 -5.5997 1.9205 -0.6541 -5878.0722 -2304.4890 -137.7217 14.6261 4.1158 42.0636 12.0066 1.1256 21.4702 -1469.9065 -1073.6081 -511.8799 4.0805 -1.5821 -12.8418 0 -896.8175946 9.612E-9 9.476E-5 -2.28494,7.4406841,-5.1557442,-0.52243,0.0944152,-0.2391414 C01 [X(C16H13N1O3)] -1.4618253 1.494397 -0.0227216 @ -0.000145112 0.000044614 0.000106200 -0.000062707 0.000016232 0.000129501 0.000025804 0.000099696 0.000174704 0.000266276 0.000003969 0.000111303 -0.000030960 0.000018579 -0.000001739 0.000063684 -0.000043640 -0.000009092 -0.000174554 -0.000016492 0.000108641 -0.000116755 0.000071336 0.000115176 0.000336953 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AuxInfo=1/0/N:20,19,16,17,15,12,13,11,14,6,8,7,10,5,9,18,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s4s5;s7;s6;s8;s10;s11s14;s12;s13s16;s2s3s4;s2;s19;s11;s12;s13;s14;s15;s16;s4;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000259253 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:20,19,16,17,15,12,13,11,14,6,8,7,10,5,9,18,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s4s5;s7;s6;s8;s10;s11s14;s12;s13s16;s2s3s4;s2;s19;s11;s12;s13;s14;s15;s16;s4;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26340.inp" -scrdir="/scratch/" chk=000259253-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 000259253 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000474 0.000097 0.012396 0.003960 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.535285e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1408.7879212060 226 532 226 70 70 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,19,16,17,15,12,13,11,14,6,8,7,10,5,9,18,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s4s5;s7;s6;s8;s10;s11s14;s12;s13s16;s2s3s4;s2;s19;s11;s12;s13;s14;s15;s16;s4;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.260106 0.000000 7.885460 2.355582 0.000000 6.059829 2.252096 2.379649 0.000000 3.609855 4.662518 4.443489 2.450134 0.000000 3.612072 5.033607 5.449561 3.139869 1.496630 0.000000 2.480047 5.997059 5.413261 3.747753 1.428423 2.370310 0.000000 2.478394 6.461690 6.724089 4.496807 2.369581 1.431993 2.386130 0.000000 1.262776 7.013258 6.761606 4.833404 2.388693 2.391251 1.500966 1.500646 0.000000 4.880257 3.637544 3.042875 1.416359 1.418133 2.672101 2.451048 3.768195 3.724266 0.000000 3.130255 6.492296 5.386323 4.290209 2.484593 3.715857 1.400569 3.757495 2.607177 2.873894 0.000000 4.871078 4.651863 5.676177 3.305942 2.673043 1.411373 3.763924 2.442405 3.716798 3.435163 5.071218 0.000000 3.133085 7.378495 7.933395 5.617341 3.714463 2.484888 3.759033 1.400997 2.610323 5.072708 5.097108 2.858643 0.000000 5.233455 4.384377 2.940638 2.485740 2.450093 3.909161 2.794234 4.755154 4.281612 1.430039 2.460436 4.832985 6.136439 0.000000 4.526164 5.780383 4.285410 3.771557 2.834490 4.303975 2.411476 4.747208 3.852140 2.469767 1.417662 5.490639 6.142056 1.409027 0.000000 5.225524 5.852746 7.068628 4.711752 3.905285 2.444472 4.748879 2.788112 4.275116 4.826473 6.130792 1.421356 2.448976 6.198747 6.736522 0.000000 4.531701 7.110345 8.079656 5.700546 4.317630 2.849404 4.759272 2.422815 3.862189 5.504182 6.152995 2.472579 1.418045 6.755203 7.020027 1.413292 0.000000 7.365261 1.405873 1.255197 1.389417 3.776447 4.523919 4.971294 5.886084 6.163880 2.523306 5.268620 4.551891 6.994026 3.028078 4.435664 5.912506 7.000301 0.000000 9.689538 1.492346 2.771219 3.632940 6.080248 6.523608 7.363826 7.949923 8.454048 4.939878 7.717144 6.117429 8.867691 5.430290 6.837149 7.266862 8.559926 2.448570 0.000000 10.578272 2.420567 4.261916 4.659912 7.019165 7.178192 8.387435 8.603825 9.319201 6.056632 8.912378 6.488046 9.337005 6.751676 8.158350 7.426074 8.803456 3.723822 1.524825 0.000000 2.942284 7.584517 6.401945 5.384042 3.469504 4.533726 2.168716 4.272815 2.884029 3.967813 1.094121 5.932306 5.493143 3.461314 2.203167 6.865430 6.693788 6.347738 8.795033 10.004111 0.000000 5.814639 3.698999 5.040097 2.781387 3.052882 2.213339 4.361283 3.463701 4.604453 3.359214 5.537456 1.095468 3.952299 4.786779 5.690969 2.154949 3.438769 3.833273 5.127100 5.410758 6.499565 0.000000 2.939738 8.439640 8.876314 6.605579 4.529402 3.468729 4.270687 2.165105 2.882257 5.933073 5.488266 3.953398 1.095044 6.868811 6.680581 3.452649 2.200149 7.991869 9.931117 10.427572 5.679638 5.047314 0.000000 6.319684 4.110326 2.192141 2.707577 3.433232 4.825551 3.886329 5.784080 5.372066 2.175238 3.450517 5.582787 7.146832 1.092099 2.177460 6.988590 7.670182 2.705383 4.902241 6.333094 4.368583 5.352422 7.919745 0.000000 5.277871 6.479294 4.681659 4.644706 3.929240 5.397515 3.411510 5.784944 4.774152 3.451938 2.183731 6.581055 7.169021 2.161441 1.094976 7.831424 8.093317 5.086397 7.382850 8.785242 2.548831 6.746710 7.643932 2.491686 0.000000 6.314599 5.966614 7.492066 5.221269 4.827867 3.432356 5.782998 3.883763 5.369424 5.581078 7.147026 2.175580 3.439533 6.994479 7.657563 1.095654 2.173237 6.274721 7.281782 7.213082 7.921488 2.454209 4.359429 7.692682 8.750188 0.000000 6.109992 2.263424 3.215933 1.019182 2.612401 2.770943 4.031770 4.200749 4.848960 2.094619 4.843748 2.534974 5.136899 3.386472 4.562286 3.880959 5.001086 2.031726 3.754874 4.472828 5.917525 1.826683 6.186489 3.717243 5.513061 4.280837 0.000000 5.279953 8.024901 9.119482 6.740614 5.410662 3.944099 5.795171 3.421188 4.781720 6.594868 7.177494 3.459045 2.186150 7.849874 8.092061 2.176609 1.094831 8.010813 9.443467 9.567367 7.654104 4.325983 2.546543 8.763022 9.158486 2.498239 5.991306 0.000000 9.937716 2.118193 2.708199 3.955359 6.357971 6.924331 7.568234 8.326969 8.728255 5.145336 7.803877 6.628523 9.304344 5.460180 6.835485 7.819653 9.073327 2.698202 1.104964 2.199144 8.857436 5.687472 10.347496 4.826438 7.289011 7.888775 4.220995 9.982152 0.000000 9.942441 2.118222 2.711985 3.957861 6.361737 6.926765 7.572968 8.329924 8.732325 5.149455 7.809637 6.629293 9.306619 5.465747 6.841626 7.819850 9.074365 2.699858 1.104954 2.199206 8.863504 5.687195 10.350129 4.832351 7.295706 7.887835 4.222347 9.982787 1.790673 0.000000 11.625998 3.391982 4.899417 5.643182 8.044792 8.264218 9.389018 9.692621 10.370813 7.012532 9.836448 7.592983 10.440910 7.587204 8.995387 8.522458 9.904081 4.580564 2.162717 1.105112 10.921638 6.515776 11.530919 7.057602 9.542549 8.280321 5.536709 10.656264 2.545843 2.546055 0.000000 10.492533 2.677514 4.688489 4.763661 7.006690 7.031304 8.395404 8.432663 9.234786 6.159727 9.012628 6.241950 9.080943 6.967643 8.353292 7.084243 8.470379 4.008496 2.179295 1.103320 10.102080 5.163564 10.170845 6.646369 9.040060 6.801611 4.442892 9.185319 3.114105 2.547623 1.789978 0.000000 10.487663 2.677182 4.686035 4.761219 7.002886 7.028523 8.390746 8.429360 9.230546 6.155914 9.007261 6.240766 9.078239 6.962929 8.347907 7.083684 8.468917 4.007064 2.179165 1.103311 10.096379 5.163511 10.167791 6.641755 9.034318 6.802393 4.441234 9.184296 2.547485 3.114047 1.789974 1.791192 0.000000 C16H13NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,19,16,17,15,12,13,11,14,6,8,7,10,5,9,18,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s4s5;s7;s6;s8;s10;s11s14;s12;s13s16;s2s3s4;s2;s19;s11;s12;s13;s14;s15;s16;s4;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5316671 0.2081125 0.1498538 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= 10731 NPrTT= 55737 LenC2= 9302 LenP2D= 30041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.21D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -896.463964052636 -896.309511366003 0.154452686633 -896.680867885155 -0.371356519152 -896.701562813513 -0.020694928358 -896.804581973620 -0.103019160107 -896.815408306722 -0.010826333102 -896.817072232765 -0.001663926043 -896.817365539797 -0.000293307032 -896.817403178273 -0.000037638476 -896.817405411521 -0.000002233248 -896.817603425937 -0.000198014416 -896.817603349233 0.000000076704 -896.817603639690 -0.000000290457 -896.817603731810 -0.000000092120 -896.817603760130 -0.000000028320 -896.817603762364 -0.000000002235 -896.817603762569 -0.000000000205 -896.817603762568 0.000000000001 -896.817603762576 -0.000000000008 -896.817603763 19 8.925140012022e+02 -4.908294132035e+03 1.710174605864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858071. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 7.63D+02 1.36D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 3.16D+02 3.30D+00. 99 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 9.22D-01 8.31D-02. 99 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 5.62D-04 3.11D-03. 80 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.23D-07 3.04D-05. 18 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.74D-11 8.51D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 4.61D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 496 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.366 -12.092 256.369 -0.086 -0.052 81.363 554.578 -26.774 545.243 -0.349 -0.192 124.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2313.600S 2018-02-21T07:14:44.000+01:00 -18.81251 -18.76454 -18.76366 -14.06063 -10.06288 -9.99300 -9.97718 -9.96573 -9.94307 -9.93682 -9.93348 -9.93118 -9.92704 -9.92514 -9.92401 -9.92241 -9.92092 -9.91922 -9.91852 -9.90398 -1.02256 -0.95386 -0.94150 -0.88920 -0.82200 -0.78664 -0.74103 -0.72061 -0.70349 -0.68983 -0.67070 -0.62327 -0.60758 -0.58341 -0.56331 -0.55243 -0.54275 -0.51092 -0.50216 -0.47654 -0.46822 -0.44748 -0.44469 -0.43493 -0.41411 -0.40976 -0.40783 -0.40254 -0.39592 -0.39338 -0.39027 -0.37169 -0.36734 -0.35851 -0.34748 -0.34126 -0.33656 -0.33462 -0.32944 -0.32810 -0.31832 -0.31586 -0.28832 -0.27296 -0.26321 -0.24796 -0.24225 -0.22437 -0.21045 -0.20621 -0.12410 -0.07708 -0.05006 -0.02375 -0.01312 0.01548 0.02968 0.04883 0.07987 0.09276 0.09933 0.10082 0.10581 0.10895 0.12040 0.12340 0.12729 0.13466 0.14313 0.15351 0.15517 0.16522 0.17229 0.17460 0.18168 0.18418 0.18683 0.18918 0.19812 0.21378 0.22825 0.23091 0.24068 0.24771 0.24876 0.25311 0.25820 0.26240 0.26830 0.27128 0.27394 0.27704 0.28671 0.28749 0.29880 0.30793 0.30837 0.31854 0.31884 0.32391 0.34578 0.34937 0.35037 0.35300 0.35568 0.36244 0.36327 0.36822 0.37222 0.37855 0.38500 0.39816 0.40964 0.41521 0.41863 0.42750 0.42770 0.43400 0.45017 0.45218 0.46727 0.47500 0.47828 0.50217 0.51531 0.51951 0.53231 0.54465 0.55277 0.56719 0.57169 0.58260 0.58531 0.59281 0.61258 0.62575 0.64149 0.66050 0.66893 0.71680 0.71688 0.73033 0.76519 0.77945 0.78193 0.79648 0.81144 0.81777 0.82031 0.83993 0.85776 0.86105 0.89030 0.92078 0.93133 0.93157 0.94205 0.95484 0.97969 0.98980 1.00675 1.03428 1.04330 1.05634 1.05846 1.07138 1.07192 1.09367 1.11157 1.14023 1.16057 1.17284 1.18215 1.21014 1.22378 1.25676 1.26320 1.28876 1.33473 1.39691 1.41242 1.44710 1.47518 1.67288 1.70274 1.71952 22.23526 22.37304 22.44035 22.48360 22.51314 22.55894 22.58141 22.60136 22.60867 22.62164 22.67148 22.68674 22.69678 22.73851 22.77841 22.79696 31.48965 41.50190 41.52693 41.54889 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.156544 -0.313012 -0.264899 -0.464800 0.051626 0.326945 0.254190 0.197227 -0.321315 0.347358 -0.459445 -0.346533 -0.425528 -0.355158 -0.219623 -0.259907 -0.229637 0.263575 -0.212449 -0.672892 0.282038 0.215806 0.283164 0.301287 0.237161 0.231542 0.332456 0.239065 0.231305 0.231227 0.215770 0.229996 0.230002 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 19 20 O O O N C C C C C C C C C C C C C C C C -0.156544 -0.313012 -0.264899 -0.132344 0.051626 0.326945 0.254190 0.197227 -0.321315 0.347358 -0.177407 -0.130726 -0.142364 -0.053870 0.017538 -0.028366 0.009428 0.263575 0.250083 0.002877 0.00000 1.48414632e+00 1.47240683e+00 4.50956050e-04 2.78365912e+02 -1.20920013e+01 2.56368923e+02 -8.60527099e-02 -5.20218092e-02 8.13630430e+01 -4.5852 -0.0006 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