Gaussian 09 GINC-KIMIK2072 CBGUSER 000094293 EM64L-G09RevD.01 21-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 114.081 0 1 AuxInfo=1/0/N:9,7,8,5,4,6,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:22O1NCCCC3CCCHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s3;s6;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26288.inp" -scrdir="/scratch/" chk=000094293.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 000094293 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 2 3 6 4 7 8 5 10 11 6 12 13 9 14 15 16 17 18 19 20 21 22 1.2722 1.485 1.3074 1.5352 1.525 1.5219 1.5258 1.0981 1.0948 1.4867 1.0923 1.094 1.4788 1.0954 1.0958 1.096 1.0958 1.096 1.0953 1.0927 1.0934 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 2 4 4 7 3 3 3 5 5 10 4 4 4 6 6 12 2 2 5 3 3 3 14 14 15 3 3 3 17 17 18 6 6 6 20 20 21 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 6 6 4 7 8 7 8 8 5 10 11 10 11 11 6 12 13 12 13 13 5 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 122.1628 123.8992 113.9203 99.9939 107.4822 109.5113 113.3284 112.7587 112.8082 105.1633 110.6104 113.0185 108.7097 112.1211 107.1901 101.6149 112.3051 112.0745 111.5439 109.2872 109.7748 110.5122 122.9589 126.3089 110.71 111.9545 111.2679 107.7581 107.8175 107.1382 111.5358 111.57 110.711 107.2106 107.6974 107.9288 111.3545 109.4681 109.2084 108.5773 109.3547 108.8377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 6 1 1 3 3 2 2 2 7 7 7 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 4 4 4 7 7 7 3 3 3 10 10 10 11 11 11 4 4 12 12 13 13 2 2 2 5 5 5 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 4 7 8 4 7 8 5 9 5 9 5 10 11 5 10 11 5 10 11 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 6 12 13 6 12 13 6 12 13 2 9 2 9 2 9 20 21 22 20 21 22 165.1353 -76.3701 46.5031 -16.3416 102.153 -134.9737 176.5942 1.676 -1.8996 -176.8178 27.2066 -89.9865 149.8248 -86.8847 155.9223 35.7336 143.4189 26.2258 -93.9629 -176.2282 -55.9657 63.8916 -66.7181 53.5444 173.4016 62.9533 -176.7841 -56.9269 -66.2149 53.6563 173.8785 -176.599 -56.7277 63.4944 53.4389 173.3101 -66.4678 -28.6968 -148.0066 87.8699 89.7824 -29.5274 -153.6509 -151.8915 88.7988 -35.3248 19.4533 -165.8386 139.3028 -45.9891 -99.1284 75.5797 -33.5373 -153.6047 87.3294 152.3719 32.3044 -86.7615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3189 LenP2D= 11675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.32D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00130 0.00325 0.00478 0.01065 0.01335 0.01756 0.03511 0.03699 0.03843 0.05309 0.05601 0.05648 0.05706 0.05757 0.05783 0.06001 0.07278 0.07342 0.07449 0.07999 0.08227 0.08534 0.10395 0.12515 0.15452 0.15871 0.15945 0.16000 0.16006 0.16018 0.16096 0.16428 0.17051 0.17810 0.23786 0.24236 0.27335 0.28595 0.29334 0.29929 0.30208 0.31327 0.33911 0.34049 0.34126 0.34139 0.34158 0.34197 0.34205 0.34282 0.34345 0.34387 0.34398 0.34536 0.34870 0.35525 0.36248 0.63728 0.72944 RFO step: Lambda=-6.30932566D-07. 1 2 3 0.00249607 0.00000393 0.00000000 0.00000384 0.00000223 0.00000223 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.50709 2.92565 2.53245 2.93678 2.92046 2.90378 2.95261 2.08674 2.08396 2.85372 2.09040 2.09863 2.82503 2.08731 2.08876 2.08605 2.08487 2.08756 2.08787 2.08476 2.09271 2.09371 2.08404 2.23384 1.96394 1.77718 1.86475 1.89134 1.98018 1.99637 1.93989 1.84636 1.91460 1.94578 1.91500 1.95853 1.88353 1.81174 1.95486 1.95260 1.95501 1.93527 1.85671 1.94511 2.12005 2.21693 1.92076 1.94500 1.91321 1.89232 1.89889 1.89282 1.91425 1.93992 1.92089 1.88729 1.90550 1.89532 1.90881 1.94546 1.94367 1.90166 1.89932 1.86368 2.95877 -1.24350 0.84821 -0.23432 1.84659 -2.34489 3.09183 -0.00291 0.00717 -3.08758 0.35390 -1.71039 2.48749 -1.64322 2.57568 0.49037 2.38961 0.32531 -1.75999 3.06618 -1.11712 0.97839 -1.27285 0.82704 2.92254 1.00601 3.10590 -1.08178 -1.00985 1.07622 -3.10654 -2.97862 -0.89255 1.20788 1.03416 3.12023 -1.06253 -0.35898 -2.47149 1.72874 1.70505 -0.40747 -2.49043 -2.48439 1.68628 -0.39667 0.22380 -2.96785 2.33621 -0.85543 -1.87568 1.21586 -0.01497 -2.11890 2.08489 -3.10194 1.07731 -1.00208 -0.00033 0.00023 -0.00015 -0.00005 0.00000 -0.00006 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00003 0.00006 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00006 -0.00004 -0.00006 0.00015 -0.00013 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00005 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00004 -0.00012 0.00009 0.00003 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00008 0.00003 0.00005 0.00002 0.00000 -0.00002 0.00005 -0.00003 0.00002 -0.00005 -0.00006 0.00007 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00005 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00001 0.00000 0.00003 0.00002 0.00001 0.00004 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00000 0.00005 -0.00003 0.00006 0.00001 -0.00004 -0.00007 0.00003 -0.00007 -0.00009 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00006 0.00018 -0.00017 -0.00001 -0.00019 -0.00009 0.00010 0.00008 0.00001 0.00006 -0.00015 -0.00005 0.00014 -0.00010 0.00011 0.00004 -0.00014 0.00006 -0.00009 0.00017 -0.00005 0.00004 -0.00012 -0.00025 0.00037 0.00011 0.00004 -0.00018 -0.00001 -0.00005 0.00008 0.00010 -0.00003 -0.00001 -0.00007 0.00001 0.00000 0.00009 0.00009 -0.00012 -0.00023 -0.00008 0.00024 -0.00078 -0.00081 -0.00073 -0.00090 -0.00094 -0.00086 -0.00013 -0.00008 0.00000 0.00005 0.00140 0.00162 0.00152 0.00157 0.00180 0.00170 0.00140 0.00163 0.00152 -0.00159 -0.00150 -0.00149 -0.00183 -0.00174 -0.00173 -0.00170 -0.00160 -0.00159 -0.00079 -0.00084 -0.00086 -0.00062 -0.00067 -0.00069 -0.00080 -0.00084 -0.00086 -0.00144 -0.00159 -0.00163 -0.00164 -0.00179 -0.00183 -0.00158 -0.00173 -0.00177 0.00091 0.00083 0.00099 0.00091 0.00112 0.00104 -0.00204 -0.00187 -0.00215 -0.00196 -0.00179 -0.00207 -0.00040 0.00080 -0.00016 -0.00022 0.00002 -0.00018 0.00003 0.00000 0.00004 0.00007 -0.00006 -0.00007 0.00015 0.00000 -0.00001 0.00003 0.00010 -0.00004 -0.00004 0.00011 -0.00003 -0.00017 0.00042 -0.00027 -0.00028 -0.00033 -0.00015 -0.00021 -0.00002 0.00062 -0.00001 -0.00005 -0.00001 0.00018 -0.00012 0.00003 -0.00003 -0.00014 -0.00005 -0.00011 -0.00017 0.00016 0.00029 0.00011 -0.00032 0.00018 0.00018 0.00008 0.00009 -0.00007 -0.00018 -0.00011 -0.00065 0.00023 0.00036 0.00005 -0.00010 0.00011 -0.00013 -0.00009 0.00028 -0.00056 -0.00005 0.00054 0.00019 -0.00005 -0.00026 -0.00214 -0.00238 -0.00259 -0.00098 -0.00048 0.00157 0.00208 0.00184 0.00201 0.00194 0.00221 0.00238 0.00232 0.00167 0.00184 0.00178 0.00120 0.00128 0.00126 0.00071 0.00079 0.00077 0.00155 0.00164 0.00161 0.00407 0.00386 0.00438 0.00427 0.00405 0.00458 0.00375 0.00354 0.00406 -0.00110 -0.00079 -0.00104 -0.00120 -0.00089 -0.00115 -0.00130 -0.00099 -0.00125 -0.00030 -0.00086 -0.00053 -0.00109 -0.00018 -0.00074 0.00590 0.00675 0.00594 0.00650 0.00735 0.00654 -0.00034 0.00081 -0.00019 -0.00030 0.00005 -0.00025 -0.00006 0.00001 0.00005 0.00010 -0.00009 -0.00005 0.00018 -0.00001 -0.00002 0.00005 0.00009 -0.00004 -0.00005 0.00015 -0.00007 -0.00023 0.00060 -0.00044 -0.00030 -0.00052 -0.00024 -0.00011 0.00006 0.00063 0.00005 -0.00021 -0.00006 0.00032 -0.00021 0.00015 0.00001 -0.00028 0.00002 -0.00019 0.00000 0.00011 0.00033 -0.00001 -0.00056 0.00055 0.00029 0.00013 -0.00010 -0.00007 -0.00023 -0.00003 -0.00055 0.00020 0.00035 -0.00002 -0.00009 0.00011 -0.00004 0.00000 0.00016 -0.00079 -0.00012 0.00078 -0.00058 -0.00086 -0.00099 -0.00304 -0.00332 -0.00345 -0.00111 -0.00055 0.00157 0.00213 0.00323 0.00363 0.00346 0.00378 0.00419 0.00401 0.00307 0.00347 0.00330 -0.00039 -0.00021 -0.00023 -0.00113 -0.00094 -0.00096 -0.00014 0.00004 0.00002 0.00328 0.00302 0.00352 0.00365 0.00339 0.00389 0.00295 0.00270 0.00320 -0.00254 -0.00238 -0.00268 -0.00285 -0.00268 -0.00298 -0.00288 -0.00272 -0.00302 0.00061 -0.00003 0.00046 -0.00018 0.00094 0.00031 0.00387 0.00488 0.00379 0.00454 0.00556 0.00446 2.50674 2.92645 2.53226 2.93648 2.92050 2.90353 2.95255 2.08675 2.08401 2.85382 2.09031 2.09858 2.82521 2.08730 2.08874 2.08610 2.08496 2.08751 2.08782 2.08492 2.09264 2.09349 2.08465 2.23341 1.96365 1.77666 1.86451 1.89123 1.98024 1.99700 1.93994 1.84615 1.91453 1.94610 1.91478 1.95868 1.88354 1.81146 1.95488 1.95241 1.95501 1.93539 1.85704 1.94509 2.11949 2.21748 1.92104 1.94513 1.91311 1.89225 1.89866 1.89280 1.91370 1.94013 1.92124 1.88727 1.90541 1.89543 1.90878 1.94547 1.94382 1.90086 1.89919 1.86446 2.95819 -1.24436 0.84722 -0.23737 1.84327 -2.34834 3.09071 -0.00347 0.00873 -3.08545 0.35713 -1.70675 2.49095 -1.63944 2.57986 0.49438 2.39267 0.32879 -1.75669 3.06579 -1.11733 0.97816 -1.27398 0.82609 2.92158 1.00587 3.10594 -1.08176 -1.00657 1.07924 -3.10301 -2.97497 -0.88916 1.21177 1.03712 3.12293 -1.05933 -0.36152 -2.47387 1.72606 1.70220 -0.41015 -2.49341 -2.48727 1.68356 -0.39969 0.22441 -2.96787 2.33667 -0.85561 -1.87474 1.21617 -0.01110 -2.11403 2.08868 -3.09740 1.08287 -0.99761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000330 0.000052 0.008503 0.002496 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.213059e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 2 3 6 4 7 8 5 10 11 6 12 13 9 14 15 16 17 18 19 20 21 22 1.3267 1.5482 1.3401 1.5541 1.5454 1.5366 1.5625 1.1043 1.1028 1.5101 1.1062 1.1105 1.4949 1.1046 1.1053 1.1039 1.1033 1.1047 1.1049 1.1032 1.1074 1.1079 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-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|-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 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 1 1 3 2 2 2 4 4 7 3 3 3 5 5 10 4 4 4 6 6 12 2 2 5 3 3 3 14 14 15 3 3 3 17 17 18 6 6 6 20 20 21 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 6 6 4 7 8 7 8 8 5 10 11 10 11 11 6 12 13 12 13 13 5 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 119.4069 127.9898 112.5257 101.8251 106.842 108.3658 113.4559 114.3835 111.1476 105.7886 109.6983 111.4849 109.7214 112.2155 107.9185 103.8048 112.0053 111.8756 112.0138 110.8831 106.3819 111.4464 121.4701 127.0209 110.0512 111.4406 109.6188 108.422 108.7986 108.4507 109.6787 111.1494 110.0591 108.134 109.1774 108.5936 109.367 111.4669 111.3639 108.9569 108.8228 106.7808 -DE/DX = 0.0002|-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 = 0.0001|-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|-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 = -0.0001|-DE/DX = 0.0001 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 1 1 1 6 6 6 1 1 3 3 2 2 2 7 7 7 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 4 4 4 7 7 7 3 3 3 10 10 10 11 11 11 4 4 12 12 13 13 2 2 2 5 5 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 4 7 8 4 7 8 5 9 5 9 5 10 11 5 10 11 5 10 11 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 6 12 13 6 12 13 6 12 13 2 9 2 9 2 9 20 21 22 20 21 169.5252 -71.2474 48.5986 -13.4256 105.8018 -134.3521 177.1486 -0.167 0.4106 -176.905 20.277 -97.9981 142.5227 -94.1494 147.5755 28.0963 136.9143 18.6392 -100.84 175.6793 -64.0061 56.0573 -72.929 47.3856 167.4491 57.6403 177.9549 -61.9817 -57.8602 61.6628 -177.9915 -170.6624 -51.1395 69.2063 59.2531 178.776 -60.8782 -20.5678 -141.606 99.0493 97.6919 -23.3462 -142.691 -142.3449 96.617 -22.7278 12.8226 -170.0451 133.8551 -49.0126 -107.4687 69.6636 -0.8577 -121.4043 119.4556 -177.728 61.7255 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.081 AuxInfo=1/0/N:9,7,8,5,4,6,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:22O1NCCCC3CCCHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s3;s6;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.272162 0.000000 2.415526 1.484964 0.000000 3.534323 2.313736 1.535245 0.000000 3.525631 2.298207 2.431147 1.525795 0.000000 2.276634 1.307425 2.342836 2.334878 1.486678 0.000000 3.066461 2.427204 1.524994 2.556727 3.216868 3.223777 0.000000 2.867475 2.455821 1.521933 2.545790 3.718043 3.503890 2.537971 0.000000 2.827738 2.449492 3.756567 3.772806 2.645901 1.478822 4.505449 4.795374 0.000000 3.923994 2.818595 2.179350 1.098064 2.146778 2.816312 3.467609 2.596323 4.126033 0.000000 4.458506 3.261113 2.206811 1.094794 2.187390 3.280325 2.697444 3.113461 4.692393 1.764906 0.000000 4.312706 3.149881 3.352899 2.187787 1.092344 2.143855 4.275563 4.445001 2.899430 2.351585 2.746252 0.000000 4.036804 2.878450 2.929269 2.186242 1.094041 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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13259 0.85907 0.96637 0.95417 1.33476 0.86008 1.14957 0.47808 0.20478 0.43519 1.15937 0.83067 0.86968 0.62219 1.03760 0.96972 1.03443 0.11248 0.02925 0.35386 1.17438 0.81392 0.74462 0.42079 0.80764 0.85597 0.90226 -0.03643 -0.01759 -0.02708 1.17424 0.81417 0.72547 0.63415 0.87437 0.88748 0.92769 0.09585 0.16668 0.22267 1.17418 0.81423 0.72642 0.61571 0.88260 0.89980 0.93139 0.11864 0.13537 0.27133 1.17423 0.81426 0.75459 0.28610 0.87940 0.87748 0.84542 -0.12278 -0.01006 0.17257 1.17420 0.81427 0.72625 0.68675 0.92265 0.94292 0.86896 0.21282 0.24720 0.12994 1.17420 0.81427 0.72647 0.69510 0.90418 0.93165 0.89923 0.19959 0.21438 0.18784 1.17413 0.81433 0.72551 0.69511 0.88043 0.95027 0.93426 0.16872 0.21753 0.22389 0.51727 0.24162 0.51780 0.25137 0.51771 0.24402 0.51750 0.24601 0.51281 0.27024 0.51483 0.25985 0.51069 0.23778 0.51014 0.23873 0.51298 0.26153 0.51284 0.27531 0.50688 0.22860 0.51285 0.26728 0.51049 0.24979 -0.4024 3.8233 -0.1102 3.8460 -50.6598 -62.1114 -53.8868 1.3212 0.1950 0.0729 4.8929 -6.5587 1.6659 1.3212 0.1950 0.0729 7.7174 10.5159 1.2029 -1.1204 -2.3802 0.4538 2.3168 -1.6537 1.0951 0.2631 -831.7807 -476.2267 -240.7097 -7.4685 5.1464 3.5127 2.3280 -3.7464 2.1275 -207.8827 -180.7567 -112.2245 2.1135 5.7260 0.0699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,7,8,5,4,6,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:22O1NCCCC3CCCHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s3;s6;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.326693 0.000000 2.484757 1.548185 0.000000 3.667101 2.407932 1.554079 0.000000 3.652742 2.357176 2.485515 1.562454 0.000000 2.396816 1.340117 2.404675 2.418216 1.510125 0.000000 3.071326 2.484292 1.545439 2.591433 3.362983 3.318774 0.000000 2.904443 2.501438 1.536612 2.597708 3.758147 3.558635 2.542250 0.000000 2.946115 2.474373 3.830972 3.878133 2.689588 1.494940 4.606620 4.858500 0.000000 4.136465 2.974722 2.188932 1.104255 2.196604 2.984659 3.469582 2.615182 4.341807 0.000000 4.535568 3.315714 2.210584 1.102784 2.227182 3.322346 2.667810 3.205034 4.751654 1.784609 0.000000 4.434570 3.195480 3.383983 2.227136 1.106190 2.180923 4.417229 4.435315 2.974988 2.386463 2.840098 0.000000 4.251474 3.024925 3.088506 2.228814 1.110547 2.170118 3.492212 4.527174 3.084585 3.060053 2.427107 1.774803 0.000000 4.055255 3.459526 2.186086 2.950618 4.033317 4.262492 1.104559 2.771589 5.626570 3.694526 2.682662 5.011433 4.123544 0.000000 3.487073 2.769194 2.204301 2.774847 3.123701 3.214637 1.105323 3.511208 4.377252 3.827212 2.697027 4.213075 2.908280 1.792604 0.000000 2.747425 2.673535 2.180037 3.525937 4.153536 3.733299 1.103889 2.799666 4.820599 4.324033 3.746927 5.217537 4.318664 1.795676 1.792384 0.000000 2.583024 2.711933 2.172588 3.533504 4.500334 3.976399 2.775837 1.103266 5.097360 3.666199 4.146675 5.251792 5.216872 3.101232 3.801441 2.578330 0.000000 3.185939 2.766619 2.192354 2.806204 3.824279 3.609608 3.510278 1.104688 4.794012 2.424031 3.593950 4.253852 4.772320 3.796803 4.368288 3.804649 1.787789 0.000000 3.945062 3.472776 2.178644 2.928592 4.345676 4.440884 2.795518 1.104854 5.825922 2.863471 3.192546 4.995530 5.013568 2.568287 3.800684 3.175431 1.799648 1.794261 0.000000 2.489415 2.562489 4.091333 4.508923 3.566211 2.132075 4.783560 4.925244 1.103209 4.960201 5.428422 3.964728 3.998886 5.855629 4.679898 4.746165 4.925337 4.886740 5.971037 0.000000 3.724883 3.217965 4.475017 4.277694 3.038378 2.161697 5.463239 5.352779 1.107415 4.503294 5.197963 2.914025 3.566212 6.422788 5.292381 5.755800 5.683378 5.068780 6.312245 1.799223 0.000000 3.703785 3.206472 4.436946 4.374690 3.010342 2.160819 4.937686 5.652366 1.107944 4.991363 5.072760 3.312833 3.003110 5.954834 4.463532 5.176956 5.902173 5.713830 6.553321 1.798149 1.778308 0.000000 2.3126170 1.4696085 1.1418407 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= 115 115 116 116 116 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3182 LenP2D= 11597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.77D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -403.656350316182 -403.734615471254 -0.078265155072 -403.686618773224 0.047996698030 -403.528060407842 0.158558365382 -403.528105393384 -0.000044985542 -403.721199758029 -0.193094364646 -403.832527891025 -0.111328132996 -403.905196966952 -0.072669075926 -403.904118992090 0.001077974861 -403.916536255523 -0.012417263433 -403.930677695055 -0.014141439531 -403.931327777909 -0.000650082855 -403.931329155146 -0.000001377237 -403.931332305853 -0.000003150707 -403.931332722740 -0.000000416887 -403.931332762980 -0.000000040240 -403.931332764970 -0.000000001990 -403.931332764993 -0.000000000023 -403.931332764996 -0.000000000003 -403.931332765 19 4.026667350934e+02 -1.929845708647e+03 6.288943818927e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24080316. IVT= 60354 IEndB= 60354 NGot= 402653184 MDV= 379564540 LenX= 379564540 LenY= 379550643 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.58312707e-01 1.50419316e+00 -4.33539481e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008123486 -0.065397800 -0.002867706 0.009010161 0.008093267 0.004672129 -0.014759705 0.009972784 0.006449347 -0.011061266 0.014420533 0.001411970 0.006656625 0.001657433 0.002002718 0.021604657 0.022558849 0.002382743 -0.006149637 -0.000468705 -0.006876193 -0.005786725 -0.005174393 0.001118845 -0.002194870 0.002532912 0.003968832 -0.001918791 -0.001752798 0.004653482 -0.005222343 0.002761462 -0.002625685 0.004341356 0.007583818 0.001236968 0.002105118 0.009444674 -0.007788708 -0.005224476 0.003066416 0.000458485 0.004595232 0.003508091 -0.003170841 -0.000194492 -0.005789463 0.000507537 0.000520287 -0.004829495 -0.002595705 0.003389502 0.000663939 0.004549170 -0.004789176 0.004663221 -0.000593577 -0.000370669 -0.007782643 0.000087140 0.006077503 0.004647518 0.000856535 0.007495194 -0.004379620 -0.007837485 0.065397800 0.010443478 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -403.942673708850 -403.943769811303 -0.001096102453 -403.943769949885 -0.000000138582 -403.943769874706 0.000000075180 -403.943770895907 -0.000001021202 -403.943794952285 -0.000024056378 -403.943795124996 -0.000000172710 -403.943794952645 0.000000172351 -403.943795157609 -0.000000204964 -403.943795176566 -0.000000018957 -403.943795177995 -0.000000001430 -403.943795178036 -0.000000000041 -403.943795178038 -0.000000000002 -403.943795178 13 4.019298951822e+02 -1.909005276380e+03 6.190004281935e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24078735. IVT= 60354 IEndB= 60354 NGot= 402653184 MDV= 379564540 LenX= 379564540 LenY= 379550643 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= 6786 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 O O O O O O O O O O O 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 -18.722299 -14.094515 -9.951211 -9.935560 -9.915140 -9.908344 -9.894097 -9.888929 -9.883968 -0.976122 -0.807636 -0.730837 -0.676048 -0.653779 -0.623719 -0.583765 -0.536485 -0.460699 -0.438664 -0.426546 -0.402575 -0.388479 -0.378455 -0.371553 -0.370135 -0.347650 -0.345529 -0.326585 -0.323466 -0.317131 -0.309842 -0.292911 -0.286501 -0.178252 -0.163846 -0.037814 0.071786 0.077029 0.088818 0.100628 0.109138 0.118104 0.119955 0.136218 0.142137 0.148430 0.156960 0.166134 0.172558 0.176290 0.187142 0.195345 0.201286 0.206654 0.217245 0.228656 0.237602 0.244753 0.258911 0.274568 0.276024 0.306721 0.318289 0.322075 0.337656 0.355788 0.357435 0.381889 0.386468 0.406809 0.419634 0.433072 0.461030 0.473400 0.505538 0.509178 0.546959 0.564403 0.601058 0.648780 0.699442 0.717506 0.767239 0.791282 0.848240 0.866877 0.876070 0.921729 0.954197 0.960844 1.000044 1.007890 1.056483 1.068449 1.083844 1.117437 1.124535 1.141303 1.157762 1.172316 1.194370 1.241541 1.272166 1.277376 1.379376 1.451274 1.723727 22.416231 22.515719 22.594971 22.638158 22.644347 22.653006 22.674495 31.452118 41.579196 29.119504 22.045813 15.959893 15.956084 15.957451 15.957050 15.955896 15.956066 15.955860 2.330831 1.915146 1.499636 1.739818 1.459493 1.343074 1.433603 1.476616 1.696284 1.018016 1.331483 1.305609 1.237272 1.046291 1.204844 1.096090 1.330714 1.347072 1.354930 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13272 0.85897 0.97489 0.95960 1.32594 0.81284 1.15799 0.49846 0.21207 0.44976 1.15951 0.83066 0.86714 0.67294 1.01274 0.94614 1.01499 0.13743 0.04881 0.36004 1.17450 0.81391 0.74351 0.46038 0.78444 0.83642 0.89393 -0.00884 -0.01148 -0.01674 1.17429 0.81421 0.72375 0.65123 0.85804 0.87776 0.92920 0.09172 0.14962 0.23787 1.17426 0.81427 0.72476 0.64293 0.86660 0.88485 0.92600 0.11636 0.13174 0.25186 1.17433 0.81430 0.75820 0.31054 0.86798 0.86443 0.82692 -0.11430 -0.03940 0.18541 1.17424 0.81429 0.72538 0.69711 0.91123 0.94007 0.86098 0.20116 0.24866 0.13385 1.17423 0.81428 0.72562 0.70293 0.89566 0.93142 0.88982 0.18910 0.21924 0.17967 1.17416 0.81436 0.72243 0.71709 0.87396 0.95085 0.92019 0.17159 0.24099 0.21125 0.51487 0.24771 0.51401 0.25764 0.51160 0.25589 0.51044 0.26048 0.50934 0.28035 0.51101 0.26946 0.50664 0.24169 0.50531 0.24019 0.51032 0.27111 0.50909 0.28597 0.50142 0.22591 0.50595 0.26385 0.50595 0.26458 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 O N C C C C C C C H H H H H H H H H H H H H -0.383235 -0.050408 0.329980 -0.507693 -0.533626 0.351579 -0.706968 -0.721982 -0.796871 0.237421 0.228352 0.232510 0.229073 0.210310 0.219532 0.251671 0.254499 0.218568 0.204948 0.272666 0.230203 0.229471 0.00000 -5.32428939e-02 1.58428626e+00 -1.76795025e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1353 4.0269 -0.0449 4.0294 -50.2079 -61.9892 -54.5753 1.1201 0.1107 0.0124 5.3829 -6.3984 1.0155 1.1201 0.1107 0.0124 9.8656 11.7301 2.8188 -0.2740 -2.0757 0.2098 2.8571 0.0640 0.1378 0.1783 -858.1889 -501.0372 -243.0231 -9.1138 5.7790 2.6171 -0.4423 -0.4498 -0.0388 -220.7833 -186.6301 -116.8936 0.3916 3.3923 1.8174 0 -403.9437952 3.661E-9 9.329E-5 4.0020306,-4.757042,0.7550114,0.8327885,0.0823131,0.0092536 C01 [X(C7H13N1O1)] -0.0532429 1.5842863 -0.0176795 @ 0.000116499 0.000331547 -0.000011669 0.000191979 -0.000421884 0.000098944 -0.000238930 0.000193131 0.000056819 0.000015057 -0.000087261 -0.000081860 0.000037027 0.000098412 -0.000039723 -0.000135476 -0.000001107 0.000039396 0.000025982 0.000039078 0.000046897 0.000037295 0.000075211 -0.000002702 0.000093147 0.000130833 -0.000078317 0.000015160 -0.000007842 0.000002091 -0.000015930 0.000027276 0.000017942 -0.000025362 -0.000029275 0.000002662 -0.000037987 -0.000026151 0.000009756 -0.000000237 -0.000013727 -0.000023710 -0.000006796 -0.000023407 -0.000009212 -0.000020564 -0.000008871 -0.000014323 0.000038321 -0.000033058 -0.000024767 -0.000021902 0.000012009 -0.000003459 -0.000008207 -0.000055543 -0.000006548 0.000054930 -0.000053023 0.000001890 -0.000064526 -0.000066724 0.000017659 -0.000049479 -0.000079622 0.000002232 114.081 AuxInfo=1/0/N:9,7,8,5,4,6,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:22O1NCCCC3CCCHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s3;s6;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000094293 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:9,7,8,5,4,6,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:22O1NCCCC3CCCHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s3;s6;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26945.inp" -scrdir="/scratch/" chk=000094293-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 000094293 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 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 (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| 0.000426 0.000093 0.024060 0.009287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.408411e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 484.1311334390 116 268 116 35 35 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 22 22 22 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 0 114.081 AuxInfo=1/0/N:9,7,8,5,4,6,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:22O1NCCCC3CCCHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s3;s6;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.326693 0.000000 2.484758 1.548186 0.000000 3.667101 2.407932 1.554079 0.000000 3.652743 2.357176 2.485515 1.562454 0.000000 2.396817 1.340117 2.404675 2.418216 1.510125 0.000000 3.071326 2.484293 1.545438 2.591433 3.362983 3.318774 0.000000 2.904442 2.501439 1.536613 2.597708 3.758148 3.558636 2.542250 0.000000 2.946115 2.474372 3.830972 3.878133 2.689589 1.494940 4.606621 4.858500 0.000000 4.136466 2.974723 2.188933 1.104255 2.196603 2.984659 3.469581 2.615183 4.341808 0.000000 4.535568 3.315714 2.210583 1.102783 2.227181 3.322345 2.667810 3.205034 4.751654 1.784608 0.000000 4.434570 3.195480 3.383982 2.227136 1.106190 2.180923 4.417229 4.435315 2.974988 2.386463 2.840098 0.000000 4.251474 3.024924 3.088506 2.228813 1.110547 2.170118 3.492212 4.527174 3.084586 3.060053 2.427106 1.774803 0.000000 4.055255 3.459527 2.186086 2.950617 4.033316 4.262492 1.104559 2.771589 5.626570 3.694525 2.682662 5.011433 4.123544 0.000000 3.487073 2.769194 2.204300 2.774846 3.123701 3.214636 1.105323 3.511208 4.377252 3.827212 2.697027 4.213075 2.908279 1.792604 0.000000 2.747425 2.673536 2.180037 3.525937 4.153536 3.733300 1.103890 2.799667 4.820600 4.324033 3.746926 5.217538 4.318664 1.795676 1.792384 0.000000 2.583023 2.711933 2.172588 3.533504 4.500334 3.976399 2.775837 1.103265 5.097360 3.666199 4.146674 5.251792 5.216872 3.101232 3.801441 2.578330 0.000000 3.185939 2.766619 2.192354 2.806205 3.824279 3.609608 3.510278 1.104688 4.794012 2.424031 3.593949 4.253852 4.772319 3.796803 4.368288 3.804649 1.787789 0.000000 3.945062 3.472776 2.178644 2.928592 4.345675 4.440884 2.795518 1.104854 5.825922 2.863471 3.192546 4.995529 5.013567 2.568287 3.800683 3.175431 1.799648 1.794261 0.000000 2.489416 2.562489 4.091334 4.508924 3.566212 2.132075 4.783561 4.925245 1.103209 4.960202 5.428421 3.964728 3.998886 5.855629 4.679898 4.746165 4.925337 4.886740 5.971038 0.000000 3.724884 3.217964 4.475017 4.277695 3.038379 2.161697 5.463239 5.352779 1.107415 4.503295 5.197963 2.914025 3.566213 6.422788 5.292381 5.755800 5.683378 5.068781 6.312245 1.799222 0.000000 3.703786 3.206471 4.436946 4.374689 3.010342 2.160819 4.937685 5.652366 1.107944 4.991363 5.072759 3.312832 3.003109 5.954833 4.463531 5.176956 5.902173 5.713830 6.553320 1.798149 1.778308 0.000000 C7H13NO 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 0 114.081 AuxInfo=1/0/N:9,7,8,5,4,6,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:22O1NCCCC3CCCHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s3;s6;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.3126167 1.4696084 1.1418405 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= 3240 NPrTT= 16159 LenC2= 3182 LenP2D= 11597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.77D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -403.673993804795 -403.733261376004 -0.059267571209 -403.658706081412 0.074555294593 -403.501058402946 0.157647678466 -403.501050034341 0.000008368605 -403.707088265236 -0.206038230895 -403.820535863845 -0.113447598610 -403.919940861592 -0.099404997747 -403.876607408251 0.043333453341 -403.939195239089 -0.062587830838 -403.943649440430 -0.004454201341 -403.943763974793 -0.000114534364 -403.943788199778 -0.000024224985 -403.943790276530 -0.000002076751 -403.943790318657 -0.000000042127 -403.943790321703 -0.000000003046 -403.943790321744 -0.000000000041 -403.943790321748 -0.000000000004 -403.943790322 18 4.019299169619e+02 -1.909005252334e+03 6.190004116117e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24078931. IVT= 60550 IEndB= 60550 NGot= 402653184 MDV= 379564344 LenX= 379564344 LenY= 379550447 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= 6786 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24080504. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.11D-15 1.45D-09 XBig12= 1.63D+02 8.46D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.11D-15 1.45D-09 XBig12= 7.75D+01 2.44D+00. 66 vectors produced by pass 2 Test12= 4.11D-15 1.45D-09 XBig12= 9.36D-02 4.30D-02. 66 vectors produced by pass 3 Test12= 4.11D-15 1.45D-09 XBig12= 2.91D-05 6.08D-04. 30 vectors produced by pass 4 Test12= 4.11D-15 1.45D-09 XBig12= 1.22D-09 4.90D-06. 3 vectors produced by pass 5 Test12= 4.11D-15 1.45D-09 XBig12= 4.88D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 297 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.006 -7.971 91.039 -0.180 0.008 67.553 165.373 -46.441 211.202 0.468 -0.504 105.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT574.800S 2017-06-21T10:05:44.000+02:00 -18.72230 -14.09451 -9.95121 -9.93556 -9.91514 -9.90834 -9.89410 -9.88893 -9.88397 -0.97612 -0.80764 -0.73084 -0.67605 -0.65378 -0.62372 -0.58377 -0.53648 -0.46070 -0.43866 -0.42654 -0.40257 -0.38848 -0.37845 -0.37155 -0.37014 -0.34765 -0.34553 -0.32659 -0.32347 -0.31713 -0.30984 -0.29291 -0.28650 -0.17825 -0.16385 -0.03781 0.07179 0.07703 0.08882 0.10063 0.10914 0.11810 0.11996 0.13622 0.14214 0.14843 0.15696 0.16613 0.17256 0.17629 0.18714 0.19535 0.20129 0.20665 0.21724 0.22866 0.23760 0.24475 0.25891 0.27457 0.27602 0.30672 0.31829 0.32207 0.33766 0.35579 0.35744 0.38189 0.38647 0.40681 0.41963 0.43307 0.46103 0.47340 0.50554 0.50918 0.54696 0.56440 0.60106 0.64878 0.69945 0.71751 0.76724 0.79128 0.84824 0.86688 0.87607 0.92173 0.95420 0.96084 1.00004 1.00789 1.05648 1.06845 1.08385 1.11744 1.12454 1.14130 1.15776 1.17232 1.19437 1.24154 1.27216 1.27738 1.37938 1.45127 1.72373 22.41623 22.51572 22.59497 22.63816 22.64435 22.65301 22.67450 31.45212 41.57920 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 O N C C C C C C C H H H H H H H H H H H H H -0.383238 -0.050398 0.329977 -0.507678 -0.533626 0.351580 -0.706967 -0.721991 -0.796876 0.237415 0.228347 0.232510 0.229073 0.210311 0.219531 0.251672 0.254502 0.218569 0.204950 0.272665 0.230203 0.229469 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.383238 -0.050398 0.329977 -0.041916 -0.072043 0.351580 -0.025453 -0.043970 -0.064539 0.00000 3.94833195e-02 1.58453181e+00 2.80870605e-02 1.00005813e+02 -7.97082815e+00 9.10386480e+01 -1.80220793e-01 7.71770019e-03 6.75529840e+01 -17.2967 -13.7047 -0.0011 -0.0010 -0.0009 12.5786 67.7825 75.3359 136.8782 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.5997 75.1370 136.8720 184.9718 223.5323 229.4440 269.3045 301.4384 313.8000 334.8611 385.9349 485.8490 550.9856 583.0160 635.5877 692.5241 772.9776 864.6368 893.8702 933.6332 953.9678 966.0803 994.7093 1006.4386 1021.5392 1040.4513 1115.7974 1136.3701 1192.1243 1217.2470 1231.7909 1250.3618 1278.5512 1310.4688 1355.4237 1370.7414 1387.3135 1397.9411 1450.2107 1453.4213 1464.5702 1467.7996 1468.3809 1474.4051 1477.6895 1490.2645 1576.2115 2953.1495 2963.6185 2983.4369 2989.0489 3011.2117 3024.2720 3032.8237 3079.5123 3082.5788 3087.5873 3093.3183 3095.1154 3101.5836 1.1074 2.5058 2.1087 1.0599 3.0029 1.1277 2.2242 2.9854 2.6770 2.6427 2.3911 3.1906 3.7516 3.7506 6.0691 5.2883 1.5860 2.1600 2.2944 1.5979 1.5420 1.6125 2.2680 1.3938 1.6336 1.7097 1.3933 1.6163 2.2195 2.7237 2.0222 2.0317 1.8500 1.7290 2.6111 1.2219 1.2299 1.5641 1.0507 1.1050 1.0895 1.0538 1.0515 1.0642 1.0986 1.0562 5.3235 1.0653 1.0390 1.0349 1.0357 1.0774 1.0777 1.0967 1.1020 1.1024 1.0999 1.0976 1.1003 1.0993 0.0030 0.0083 0.0233 0.0214 0.0884 0.0350 0.0950 0.1598 0.1553 0.1746 0.2098 0.4437 0.6710 0.7511 1.4445 1.4943 0.5583 0.9514 1.0801 0.8206 0.8268 0.8867 1.3222 0.8318 1.0044 1.0905 1.0221 1.2297 1.8585 2.3778 1.8078 1.8714 1.7818 1.7495 2.8263 1.3527 1.3947 1.8009 1.3019 1.3753 1.3769 1.3376 1.3358 1.3631 1.4134 1.3820 7.7925 5.4739 5.3766 5.4271 5.4520 5.7560 5.8073 5.9432 6.1576 6.1721 6.1780 6.1879 6.2104 6.2305 0.2566 2.9813 0.2599 0.2220 1.1186 1.5339 3.3321 9.0365 4.6832 5.6646 2.2028 2.1058 4.4009 1.1509 0.3604 3.8783 2.2483 0.7291 1.2980 0.7561 0.5889 0.8960 2.8099 1.5258 5.9733 2.5739 2.7948 20.2967 46.8837 53.1061 2.1991 26.9608 7.6250 6.8467 7.9451 27.3500 34.8795 6.2935 2.2788 2.7641 8.4380 8.8250 13.6389 12.3470 9.0747 12.9360 44.1934 37.6936 50.0714 24.6568 16.5252 17.0108 42.0065 22.7566 7.3591 31.6390 43.4291 3.3107 15.0422 17.6703 8 7 6 6 6 6 6 6 6 1 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