Gaussian 09 GINC-KIMIK2030 CBGUSER 000261978 EM64L-G09RevD.01 8-Mar-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 132.07639999999998 0 1 AuxInfo=1/0/N:10,7,8,5,9,6,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCC3CCC3CHHHHHHHHHHHH/rB:;;s3;;s1s4s5;s3;s3;s2s5;s9;s5;s5;s4;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5637.inp" -scrdir="/scratch/" chk=000261978.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 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 1 2 3 3 3 4 4 5 5 5 5 7 7 7 8 8 8 9 10 10 10 6 9 4 7 8 6 13 6 9 11 12 14 15 16 17 18 19 10 20 21 22 1.2154 1.2134 1.4406 1.4988 1.5012 1.4097 1.0444 1.5286 1.5117 1.1136 1.1136 1.098 1.1107 1.0998 1.1028 1.0998 1.103 1.4949 1.098 1.1013 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 6 6 6 6 9 9 11 1 1 4 3 3 3 14 14 15 3 3 3 17 17 18 2 2 5 9 9 9 20 20 21 3 3 3 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 10 10 10 10 10 10 7 8 8 6 13 13 9 11 12 11 12 12 4 5 5 14 15 16 15 16 16 17 18 19 18 19 19 5 10 10 20 21 22 21 22 22 109.8763 108.1241 109.8261 118.0734 112.3661 115.8357 115.0631 108.7828 107.0535 109.0444 111.84 104.4955 125.2019 120.2697 114.0144 115.2425 108.4486 108.4526 108.0282 109.1907 107.1919 109.8051 115.2707 107.6321 108.6947 106.6798 108.4115 121.3357 122.5221 116.1342 112.6356 111.3157 111.3255 107.0209 107.4303 106.808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 13 13 9 9 11 11 12 12 6 6 11 11 12 12 2 2 2 5 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 13 6 13 14 15 16 14 15 16 17 18 19 17 18 19 1 5 1 5 1 4 1 4 1 4 2 10 2 10 2 10 20 21 22 20 21 22 66.3669 -154.7349 -173.7777 -34.8795 56.3066 -64.8899 179.0197 -62.5073 176.2961 60.2057 61.4892 -61.654 177.2468 -178.6239 58.233 -62.8662 -25.5625 162.6891 -163.0728 25.1788 133.0796 -54.7245 -104.2691 67.9268 8.1183 -179.6859 45.2274 -135.7718 -77.2836 101.7171 167.6531 -13.3462 126.3112 -113.4803 5.568 -52.6766 67.5319 -173.4198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 132 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= 3570 NPrTT= 18012 LenC2= 3393 LenP2D= 11847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.14D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00158 0.00358 0.00402 0.00655 0.00795 0.01389 0.02086 0.02521 0.03132 0.03857 0.04477 0.06103 0.06788 0.06896 0.07240 0.07381 0.07428 0.07509 0.10864 0.14660 0.15179 0.15604 0.15721 0.15968 0.16025 0.16039 0.16151 0.16439 0.16540 0.16619 0.18438 0.19527 0.21577 0.22930 0.24721 0.25639 0.26337 0.29204 0.30609 0.31097 0.32215 0.32264 0.32462 0.32887 0.33207 0.33373 0.33399 0.33487 0.33595 0.33677 0.33778 0.33845 0.34503 0.38936 0.41375 0.41736 0.58247 0.79629 0.96343 RFO step: Lambda=-3.67934686D-08. 1 2 0.00039323 0.00000015 0.00000020 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.39386 2.39609 2.70438 2.80437 2.78630 2.59863 1.95910 2.93716 2.88683 2.10020 2.08437 2.10831 2.08200 2.08540 2.08412 2.11473 2.08410 2.86772 2.08960 2.09325 2.07991 1.95009 1.92226 2.00395 2.11881 2.10164 2.06158 2.08083 1.86498 1.85396 1.87125 1.93085 1.84843 2.18837 2.09125 2.00156 1.97743 1.89166 1.88925 1.91115 1.90335 1.88902 1.91105 1.98462 1.89076 1.89726 1.89077 1.88723 2.13286 2.11331 2.03699 1.93753 1.90987 1.92888 1.86132 1.92141 1.90336 1.35488 -1.83942 -2.67925 0.40963 1.12328 -1.00155 -3.04666 -1.08186 3.07649 1.03138 1.01712 -1.10880 3.07587 -3.04666 1.11061 -0.98791 -0.07271 3.13734 3.12042 0.04729 2.69570 -0.51022 -1.46536 1.61191 0.50220 -2.70372 0.63079 -2.51888 -1.48821 1.64531 2.78716 -0.36251 2.30545 -1.92799 0.16825 -0.82817 1.22158 -2.96536 -0.00003 -0.00006 0.00000 -0.00005 -0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00009 -0.00007 -0.00013 -0.00002 -0.00002 -0.00007 0.00006 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00013 0.00010 0.00016 -0.00003 0.00005 0.00000 -0.00025 -0.00001 0.00007 0.00006 0.00003 0.00014 -0.00011 0.00016 -0.00006 0.00004 -0.00002 0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00006 0.00005 -0.00007 0.00000 -0.00004 -0.00003 0.00007 -0.00004 -0.00009 -0.00004 0.00006 0.00005 -0.00001 0.00003 -0.00081 -0.00043 -0.00041 -0.00003 0.00016 0.00016 0.00018 -0.00023 -0.00022 -0.00020 0.00014 0.00019 0.00017 0.00054 0.00059 0.00057 -0.00014 -0.00002 -0.00051 -0.00039 -0.00029 -0.00042 -0.00040 -0.00053 -0.00021 -0.00034 0.00108 0.00108 0.00123 0.00123 0.00101 0.00101 -0.00050 -0.00052 -0.00046 -0.00050 -0.00052 -0.00046 -0.00003 -0.00005 0.00000 -0.00015 -0.00001 0.00008 0.00001 -0.00006 0.00012 0.00000 0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 0.00003 0.00004 0.00000 -0.00001 0.00000 0.00011 0.00018 0.00007 0.00006 -0.00004 -0.00003 0.00015 0.00004 0.00008 -0.00014 -0.00012 -0.00003 -0.00004 0.00001 0.00004 0.00002 0.00003 0.00005 -0.00007 -0.00005 0.00002 -0.00002 0.00000 0.00013 -0.00006 -0.00004 -0.00002 0.00007 0.00005 -0.00012 -0.00004 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00022 0.00012 0.00055 0.00045 0.00008 0.00013 0.00006 -0.00032 -0.00027 -0.00034 0.00005 0.00014 0.00007 0.00041 0.00050 0.00043 0.00011 -0.00002 0.00020 0.00008 0.00051 0.00063 0.00046 0.00057 0.00048 0.00060 -0.00082 -0.00087 -0.00086 -0.00091 -0.00068 -0.00074 -0.00001 0.00000 0.00002 0.00005 0.00005 0.00007 -0.00004 -0.00008 -0.00009 -0.00022 -0.00013 0.00005 0.00000 -0.00013 0.00018 0.00000 -0.00003 0.00004 0.00001 0.00000 0.00000 0.00004 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00024 0.00028 0.00023 0.00003 0.00001 -0.00003 -0.00010 0.00003 0.00016 -0.00009 -0.00008 0.00011 -0.00016 0.00017 -0.00002 0.00006 0.00000 0.00009 -0.00008 -0.00007 0.00000 -0.00002 0.00006 0.00018 -0.00013 -0.00004 -0.00006 0.00004 0.00012 -0.00016 -0.00013 -0.00004 0.00008 0.00007 -0.00002 0.00005 -0.00059 -0.00031 0.00013 0.00041 0.00024 0.00029 0.00024 -0.00055 -0.00049 -0.00054 0.00019 0.00033 0.00024 0.00095 0.00109 0.00100 -0.00003 -0.00003 -0.00031 -0.00031 0.00022 0.00021 0.00006 0.00004 0.00027 0.00025 0.00027 0.00021 0.00037 0.00032 0.00033 0.00027 -0.00050 -0.00052 -0.00045 -0.00045 -0.00047 -0.00039 2.39382 2.39601 2.70429 2.80415 2.78617 2.59869 1.95909 2.93703 2.88700 2.10020 2.08435 2.10835 2.08201 2.08540 2.08412 2.11477 2.08413 2.86775 2.08959 2.09323 2.07990 1.95034 1.92253 2.00419 2.11884 2.10165 2.06155 2.08073 1.86501 1.85412 1.87117 1.93077 1.84855 2.18821 2.09143 2.00154 1.97749 1.89166 1.88935 1.91107 1.90327 1.88902 1.91104 1.98468 1.89094 1.89713 1.89073 1.88717 2.13290 2.11342 2.03683 1.93740 1.90982 1.92896 1.86138 1.92139 1.90340 1.35429 -1.83974 -2.67912 0.41004 1.12352 -1.00126 -3.04642 -1.08241 3.07600 1.03084 1.01732 -1.10847 3.07611 -3.04571 1.11169 -0.98691 -0.07274 3.13731 3.12012 0.04698 2.69592 -0.51001 -1.46530 1.61196 0.50247 -2.70346 0.63106 -2.51866 -1.48784 1.64563 2.78749 -0.36223 2.30494 -1.92851 0.16781 -0.82862 1.22111 -2.96575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000014 0.001031 0.000393 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.726905e-08 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 1 2 3 3 3 4 4 5 5 5 5 7 7 7 8 8 8 9 10 10 10 6 9 4 7 8 6 13 6 9 11 12 14 15 16 17 18 19 10 20 21 22 1.2668 1.268 1.4311 1.484 1.4744 1.3751 1.0367 1.5543 1.5276 1.1114 1.103 1.1157 1.1017 1.1035 1.1029 1.1191 1.1029 1.5175 1.1058 1.1077 1.1006 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 4 4 7 3 3 6 6 6 6 9 9 11 1 1 4 3 3 3 14 14 15 3 3 3 17 17 18 2 2 5 9 9 9 20 20 21 3 3 3 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 10 10 10 10 10 10 7 8 8 6 13 13 9 11 12 11 12 12 4 5 5 14 15 16 15 16 16 17 18 19 18 19 19 5 10 10 20 21 22 21 22 22 111.7321 110.1371 114.8181 121.3989 120.415 118.1197 119.223 106.8556 106.2243 107.2148 110.6297 105.9075 125.3844 119.8199 114.6811 113.2986 108.3841 108.2463 109.5006 109.0538 108.2329 109.4954 113.7106 108.3325 108.7049 108.3331 108.1304 122.2037 121.0836 116.7111 111.0121 109.4272 110.5165 106.6456 110.0885 109.0543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 13 13 9 9 11 11 12 12 6 6 11 11 12 12 2 2 2 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 6 13 6 13 14 15 16 14 15 16 17 18 19 17 18 19 1 5 1 5 1 4 1 4 1 4 2 10 2 10 2 10 20 21 22 20 21 77.6291 -105.3911 -153.5099 23.4699 64.3594 -57.3846 -174.561 -61.9859 176.2701 59.0937 58.277 -63.5293 176.2345 -174.5607 63.633 -56.6032 -4.1659 179.7564 178.7872 2.7094 154.452 -29.2334 -83.9587 92.3559 28.7738 -154.9117 36.1416 -144.3209 -85.2681 94.2694 159.6924 -20.7701 132.0923 -110.4657 9.6402 -47.4508 69.9913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.07639999999998 AuxInfo=1/0/N:10,7,8,5,9,6,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCC3CCC3CHHHHHHHHHHHH/rB:;;s3;;s1s4s5;s3;s3;s2s5;s9;s5;s5;s4;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.094196 0.000000 2.845819 3.904122 0.000000 2.332312 2.808140 1.440590 0.000000 2.384675 2.380225 3.781055 2.465257 0.000000 1.215407 2.958958 2.444135 1.409663 1.528564 0.000000 2.886568 5.171449 1.498783 2.406204 4.465428 2.993127 0.000000 4.300891 4.291501 1.501239 2.382127 4.802553 3.704179 2.454860 0.000000 3.560566 1.213449 4.238682 3.003079 1.511663 2.565016 5.297638 4.968908 0.000000 4.545789 2.378627 5.615836 4.445980 2.551628 3.784311 6.646462 6.391014 1.494945 0.000000 3.001339 2.825351 4.201951 2.793738 1.113649 2.161697 4.739436 5.064149 2.150341 3.146753 0.000000 2.472372 3.282386 4.562684 3.381182 1.113597 2.138924 5.060982 5.737262 2.185798 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13243 0.85926 0.97020 0.83855 1.26573 1.09545 1.05537 0.40394 0.33110 0.28349 1.13244 0.85924 0.97209 0.84306 1.27934 1.14373 0.98683 0.39642 0.25852 0.33753 1.15966 0.83056 0.86187 0.78135 0.86009 0.93503 1.12634 0.07667 0.10978 0.31110 1.15937 0.83090 0.84122 0.76001 0.94546 1.03591 1.05934 0.15208 0.24703 0.32058 1.17420 0.81410 0.72522 0.69784 0.88559 0.90002 0.93112 0.13953 0.15115 0.23222 1.17447 0.81416 0.79069 0.21859 0.87102 0.83342 0.80711 0.05976 0.07886 0.09329 1.17427 0.81430 0.73469 0.69407 0.86183 0.87015 0.95245 0.14940 0.15743 0.22541 1.17429 0.81429 0.73685 0.68681 0.92846 0.84971 0.90359 0.21586 0.13183 0.18900 1.17461 0.81394 0.79988 0.29648 0.91976 0.87082 0.68265 0.02006 0.03221 0.11529 1.17417 0.81428 0.72897 0.70939 0.88045 0.94845 0.92641 0.14351 0.25035 0.21806 0.49723 0.23722 0.50226 0.24118 0.47510 0.18221 0.51419 0.28202 0.50155 0.20368 0.51407 0.26822 0.51356 0.25332 0.51348 0.27110 0.51087 0.25255 0.50681 0.24468 0.50306 0.24292 0.50563 0.23722 -1.3997 -0.3502 2.1439 2.5842 -45.9557 -64.6469 -63.1498 -7.5067 2.8468 4.3617 11.9618 -6.7294 -5.2324 -7.5067 2.8468 4.3617 -34.9500 -46.3531 -54.6920 -8.3110 -9.2679 -18.0683 -12.2327 -11.6974 -11.0516 -6.8247 -1655.5223 -497.5240 -234.6849 24.7923 34.8446 28.0637 77.0438 56.2780 67.6379 -369.8647 -343.1867 -125.7241 23.2921 23.7755 8.2563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:10,7,8,5,9,6,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCC3CCC3CHHHHHHHHHHHH/rB:;;s3;;s1s4s5;s3;s3;s2s5;s9;s5;s5;s4;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.316580 0.000000 2.861665 4.024899 0.000000 2.348012 2.751342 1.431094 0.000000 2.445137 2.450707 3.822096 2.468147 0.000000 1.266777 3.068403 2.447369 1.375138 1.554278 0.000000 3.259300 4.994858 1.484007 2.413093 4.505257 3.139844 0.000000 4.233344 4.240806 1.474448 2.382203 4.793776 3.640377 2.492614 0.000000 3.770199 1.267957 4.351239 2.948379 1.527643 2.658545 5.271046 4.902109 0.000000 4.859953 2.428470 5.783694 4.407671 2.592426 3.934126 6.752159 6.281185 1.517534 0.000000 2.894055 2.915934 4.273919 2.967830 1.111378 2.157010 4.632069 5.318982 2.138643 3.102219 0.000000 2.549715 3.318505 4.552623 3.319220 1.103002 2.142516 5.247777 5.589353 2.176613 2.652922 1.767413 0.000000 3.246045 1.924143 2.150581 1.036709 2.562196 2.075958 3.103380 2.552293 2.501154 3.982817 3.006955 3.556549 0.000000 3.985629 4.940574 2.180986 2.768784 4.751050 3.629769 1.115670 2.832941 5.368473 6.881417 4.686383 5.631870 3.145336 0.000000 2.638844 5.229152 2.108896 2.634033 4.207063 2.849805 1.101748 3.417725 5.249953 6.666758 4.229680 4.808453 3.478799 1.810861 0.000000 4.014059 5.958595 2.108460 3.347612 5.520338 4.076668 1.103545 2.728239 6.275076 7.741520 5.703940 6.196888 4.038111 1.807315 1.786751 0.000000 4.414818 3.990734 2.115581 2.621119 4.751987 3.753581 3.429492 1.102868 4.648507 5.878116 5.461202 5.454272 2.656717 3.848911 4.215036 3.698416 0.000000 4.883492 4.078210 2.180204 2.733189 5.038407 4.102897 2.850820 1.119065 4.953813 6.355496 5.415626 5.968684 2.533411 2.739318 3.848998 3.195011 1.805606 0.000000 4.849100 5.342799 2.100766 3.326118 5.763654 4.480360 2.707795 1.102859 5.973768 7.343534 6.273199 6.499491 3.627930 3.139578 3.685152 2.475925 1.788231 1.799084 0.000000 5.097563 3.216431 6.397283 4.984981 2.790377 4.306070 7.200132 7.058926 2.174628 1.105770 2.981918 2.650432 4.647961 7.292908 6.972395 8.232017 6.763858 7.122252 8.115939 0.000000 4.835045 3.085176 5.943235 4.665108 2.931952 4.079946 7.029058 6.442172 2.155951 1.107701 3.681580 2.670228 4.398524 7.319486 6.916346 7.945774 5.910367 6.683565 7.447173 1.775233 0.000000 5.806556 2.564677 6.352834 5.011026 3.521706 4.778923 7.368028 6.635994 2.164507 1.100639 3.951664 3.729187 4.396362 7.398273 7.408597 8.347530 6.170464 6.575700 7.716582 1.808364 1.798456 0.000000 2.2603048 0.7382978 0.5994811 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= 123 123 123 123 123 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 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= 3570 NPrTT= 18012 LenC2= 3391 LenP2D= 11801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.29D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -494.846749789482 -494.922134676652 -0.075384887170 -494.984067685944 -0.061933009292 -494.383224010114 0.600843675831 -495.052777840764 -0.669553830651 -495.082580078764 -0.029802238000 -495.111505836701 -0.028925757937 -495.113335328902 -0.001829492201 -495.113563442340 -0.000228113438 -495.113585663483 -0.000022221143 -495.113630838882 -0.000045175399 -495.113630545298 0.000000293584 -495.113631042691 -0.000000497393 -495.113631038278 0.000000004414 -495.113631057495 -0.000000019217 -495.113631057816 -0.000000000321 -495.113631057839 -0.000000000023 -495.113631057840 -0.000000000001 -495.113631057842 -0.000000000002 -495.113631058 19 4.932709519932e+02 -2.256051158208e+03 7.182510298283e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31093979. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.50683146e-01 -1.37777436e-01 8.43463414e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.023046292 0.041428735 -0.057526431 0.030616082 -0.067569867 0.026986385 0.027529783 -0.003539807 0.006123089 -0.023040804 -0.001490522 -0.002983296 -0.007264459 0.018072449 0.002137279 -0.010520999 -0.040154823 0.059683778 -0.003226716 0.004454146 -0.019011036 -0.004050922 -0.003954423 -0.013373234 -0.025824049 0.057266420 -0.017527766 -0.018405287 -0.008400907 -0.004099063 0.000375324 -0.004383610 -0.000307381 0.003430883 -0.006832270 0.001512307 -0.000029414 0.009226436 -0.003889290 0.000454217 0.000282917 0.010851698 0.001726975 -0.005000137 0.005066888 0.001613269 -0.003715308 0.000241591 -0.002560185 -0.000497435 0.000054176 0.001427048 0.006000899 0.007254190 -0.000002765 0.001305870 -0.000567301 0.000714113 0.006102525 0.001766112 0.002013481 0.003107271 -0.003575092 0.001978131 -0.001708557 0.001182398 0.067569867 0.019319139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -495.129190649900 -495.129282973762 -0.000092323863 -495.129276050348 0.000006923415 -495.129284358259 -0.000008307912 -495.129340294294 -0.000055936035 -495.129339996565 0.000000297729 -495.129340400097 -0.000000403532 -495.129340418743 -0.000000018646 -495.129340434364 -0.000000015621 -495.129340434873 -0.000000000509 -495.129340434933 -0.000000000060 -495.129340434944 -0.000000000010 -495.129340435 12 4.928130133900e+02 -2.243205140016e+03 7.121066741155e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31093024. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O O O O 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 -18.781490 -18.725439 -14.038966 -14.029719 -10.017246 -9.998355 -9.926585 -9.921418 -9.917298 -9.910952 -0.976310 -0.946041 -0.895460 -0.770904 -0.721267 -0.669252 -0.647492 -0.587286 -0.524403 -0.511284 -0.467929 -0.442288 -0.433869 -0.415696 -0.414609 -0.395132 -0.386235 -0.374214 -0.363380 -0.353006 -0.349441 -0.336511 -0.330135 -0.328892 -0.316026 -0.239503 -0.224972 -0.196499 -0.164544 -0.087745 -0.015311 0.064999 0.072058 0.093672 0.104252 0.107841 0.111277 0.117776 0.121951 0.143106 0.147591 0.150850 0.163374 0.173093 0.180046 0.182647 0.198269 0.206427 0.209341 0.223234 0.239066 0.244196 0.258472 0.272623 0.278081 0.289484 0.295782 0.321713 0.330981 0.343815 0.357799 0.362583 0.371312 0.388082 0.401937 0.438308 0.452429 0.475772 0.488189 0.519872 0.576047 0.584862 0.619500 0.631580 0.651609 0.687510 0.712263 0.739747 0.791199 0.802946 0.829381 0.854126 0.861888 0.894264 0.926272 0.942791 0.959968 0.971950 1.016017 1.033058 1.042619 1.045789 1.081728 1.096564 1.113734 1.132429 1.178186 1.199794 1.257220 1.318499 1.360484 1.429596 1.609032 1.699706 22.358068 22.464896 22.530084 22.587285 22.597024 22.619102 31.458188 31.500363 41.497436 41.568704 29.117242 29.117730 22.045644 22.050529 15.958169 15.958478 15.954277 15.957342 15.954723 15.957389 2.601815 2.309340 2.261755 1.947867 1.567309 1.462382 1.444133 1.605754 1.674757 1.635439 1.439559 1.257814 1.343743 1.363121 1.365965 1.167982 1.186290 1.325402 1.515242 1.058289 1.715912 1.930346 1.585575 1.423498 1.591547 2.058522 2.254687 2.363872 1.877064 2.037666 2.134166 1.737812 1.239985 1.472018 1.395558 1.350228 1.379000 1.303184 1.403019 1.313771 1.257303 1.100291 1.129013 1.165802 1.359434 1.168368 1.593184 1.263900 1.770016 1.275776 1.212500 1.421755 1.454536 1.668491 1.370516 1.449958 1.516501 1.467976 1.470517 2.110664 2.166268 1.542623 2.314731 2.903862 2.758559 1.781315 2.065221 3.122224 1.988351 3.290393 2.219689 2.183638 2.400682 2.148619 2.470724 2.315502 2.428015 2.519035 2.571615 2.552792 2.719798 2.807349 2.999652 3.003846 2.786603 2.982247 2.784493 2.806657 2.668823 2.575880 2.547355 2.541887 2.659137 2.646166 2.596237 2.621011 2.806802 2.546613 2.710218 2.753459 3.754029 4.072013 5.075002 5.157100 57.415556 57.402042 57.389496 57.395973 57.382496 57.391027 80.092455 80.052221 105.846463 105.844755 4.928130133900D+02 PT1360.500S Thu Mar 8 02:42:32 2018 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 O N N C C C C C C H H H H H H H H H H H H -0.235525 -0.209186 -0.052451 -0.351904 -0.650984 0.258631 -0.633995 -0.630688 0.274292 -0.794049 0.265545 0.256557 0.342688 0.203790 0.294773 0.217714 0.233118 0.215414 0.236578 0.248513 0.254013 0.257158 0.00000 -9.99836 -9.92659 -9.92142 -9.91730 -9.91095 -0.97631 -0.94604 -0.89546 -0.77090 -0.72127 -0.66925 -0.64749 -0.58729 -0.52440 -0.51128 -0.46793 -0.44229 -0.43387 -0.41570 -0.41461 -0.39513 -0.38623 -0.37421 -0.36338 -0.35301 -0.34944 -0.33651 -0.33013 -0.32889 -0.31603 -0.23950 -0.22497 -0.19650 -0.16454 -0.08775 -0.01531 0.06500 0.07206 0.09367 0.10425 0.10784 0.11128 0.11778 0.12195 0.14311 0.14759 0.15085 0.16337 0.17309 0.18005 0.18265 0.19827 0.20643 0.20934 0.22323 0.23907 0.24420 0.25847 0.27262 0.27808 0.28948 0.29578 0.32171 0.33098 0.34382 0.35780 0.36258 0.37131 0.38808 0.40194 0.43831 0.45243 0.47577 0.48819 0.51987 0.57605 0.58486 0.61950 0.63158 0.65161 0.68751 0.71226 0.73975 0.79120 0.80295 0.82938 0.85413 0.86189 0.89426 0.92627 0.94279 0.95997 0.97195 1.01602 1.03306 1.04262 1.04579 1.08173 1.09656 1.11373 1.13243 1.17819 1.19979 1.25722 1.31850 1.36048 1.42960 1.60903 1.69971 22.35807 22.46490 22.53008 22.58729 22.59702 22.61910 31.45819 31.50036 41.49744 41.56870 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78149 -18.72544 -14.03897 -14.02972 -10.01725 -9.99836 -9.92659 -9.92142 -9.91730 -9.91095 -0.97631 -0.94604 -0.89546 -0.77090 -0.72127 -0.66925 -0.64749 -0.58729 -0.52440 -0.51128 -0.46793 -0.44229 -0.43387 -0.41570 -0.41461 -0.39513 -0.38623 -0.37421 -0.36338 -0.35301 -0.34944 -0.33651 -0.33013 -0.32889 -0.31603 -0.23950 -0.22497 -0.19650 -0.16454 -0.08775 -0.01531 0.06500 0.07206 0.09367 0.10425 0.10784 0.11128 0.11778 0.12195 0.14311 0.14759 0.15085 0.16337 0.17309 0.18005 0.18265 0.19827 0.20643 0.20934 0.22323 0.23907 0.24420 0.25847 0.27262 0.27808 0.28948 0.29578 0.32171 0.33098 0.34382 0.35780 0.36258 0.37131 0.38808 0.40194 0.43831 0.45243 0.47577 0.48819 0.51987 0.57605 0.58486 0.61950 0.63158 0.65161 0.68751 0.71226 0.73975 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13253 0.85918 0.97420 0.85637 1.25379 1.08678 1.03414 0.41519 0.36073 0.28619 1.13253 0.85918 0.97357 0.87587 1.26983 1.08676 1.01341 0.39423 0.32483 0.32303 1.15947 0.83083 0.84718 0.72882 0.80123 0.91191 1.25740 0.03751 0.03342 0.41044 1.15922 0.83109 0.83049 0.71976 0.92552 1.09485 1.06235 0.13978 0.32047 0.29099 1.17423 0.81413 0.72639 0.68623 0.88465 0.89455 0.92386 0.14184 0.16679 0.20278 1.17454 0.81422 0.78885 0.23288 0.86299 0.81028 0.80890 0.08631 0.09934 0.09011 1.17430 0.81434 0.73627 0.68808 0.86959 0.87887 0.92725 0.15064 0.16554 0.20185 1.17428 0.81435 0.73608 0.68860 0.95236 0.80328 0.92604 0.23323 0.09420 0.20051 1.17473 0.81395 0.79986 0.33725 0.91559 0.78747 0.71511 -0.00129 0.07617 0.09392 1.17420 0.81430 0.72828 0.71864 0.86491 0.93788 0.93602 0.13203 0.22548 0.23602 0.49854 0.23397 0.50494 0.23292 0.47160 0.17388 0.50944 0.29839 0.50934 0.21855 0.51191 0.26534 0.51142 0.24012 0.50848 0.29744 0.51117 0.25624 0.50412 0.25261 0.50044 0.24961 0.50515 0.23526 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 O N N C C C C C C H H H H H H H H H H H H -0.259112 -0.253241 -0.018214 -0.374509 -0.615427 0.231580 -0.606730 -0.622942 0.287234 -0.767754 0.267491 0.262140 0.354518 0.192169 0.272107 0.222755 0.248456 0.194077 0.232594 0.243272 0.249947 0.259588 0.00000 -7.04460885e-01 -2.84164187e-01 9.93286807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7906 -0.7223 2.5247 3.1783 -45.1078 -62.2313 -68.7096 -6.6008 5.3327 7.3059 13.5751 -3.5484 -10.0267 -6.6008 5.3327 7.3059 -39.8021 -48.7488 -47.9694 -11.7787 -12.2881 -10.4439 -14.6715 -17.1125 -7.8879 -1.9928 -1628.7492 -468.5230 -323.7535 33.4359 62.8995 33.0791 90.5946 100.0456 83.5829 -360.7161 -362.3663 -143.2361 26.5397 30.1194 6.3766 0 -495.1293404 6.955E-9 2.691E-5 10.0927776,-2.638168,-7.4546096,-4.9075692,3.9647436,5.4317451 C01 [X(C6H12N2O2)] -0.7044609 -0.2841642 0.9932868 @ 0.000011267 -0.000026994 0.000028241 -0.000021795 0.000042360 -0.000029926 0.000006790 0.000008141 0.000070227 0.000004511 0.000014643 -0.000019324 0.000049808 0.000046249 -0.000060006 -0.000057834 0.000025050 -0.000005920 -0.000034717 -0.000057664 -0.000052701 0.000013194 0.000047227 -0.000035232 0.000026963 -0.000081645 0.000068830 -0.000017359 -0.000002897 -0.000012857 -0.000003474 -0.000008589 0.000008528 -0.000008540 -0.000013427 0.000005947 -0.000003254 0.000004452 -0.000005262 0.000006653 0.000009414 0.000004031 -0.000002884 0.000004137 -0.000000882 0.000005893 0.000006724 0.000005243 0.000002940 0.000001277 0.000003941 -0.000002456 -0.000007596 0.000004858 0.000009036 -0.000015580 0.000005331 0.000007807 -0.000002080 0.000008848 0.000006840 0.000001871 0.000008836 0.000000612 0.000004926 -0.000000751 132.07639999999998 AuxInfo=1/0/N:10,7,8,5,9,6,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCC3CCC3CHHHHHHHHHHHH/rB:;;s3;;s1s4s5;s3;s3;s2s5;s9;s5;s5;s4;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000261978 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:10,7,8,5,9,6,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCC3CCC3CHHHHHHHHHHHH/rB:;;s3;;s1s4s5;s3;s3;s2s5;s9;s5;s5;s4;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5070.inp" -scrdir="/scratch/" chk=000261978-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 000261978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 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| 0.000111 0.000038 0.015227 0.005421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.322260e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 543.1561310086 124 288 124 39 39 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 0 132.07639999999998 AuxInfo=1/0/N:10,7,8,5,9,6,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCC3CCC3CHHHHHHHHHHHH/rB:;;s3;;s1s4s5;s3;s3;s2s5;s9;s5;s5;s4;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.316579 0.000000 2.861665 4.024899 0.000000 2.348011 2.751341 1.431095 0.000000 2.445137 2.450706 3.822097 2.468147 0.000000 1.266776 3.068402 2.447369 1.375137 1.554278 0.000000 3.259300 4.994857 1.484007 2.413093 4.505257 3.139844 0.000000 4.233344 4.240806 1.474447 2.382203 4.793776 3.640377 2.492614 0.000000 3.770198 1.267957 4.351240 2.948379 1.527642 2.658545 5.271046 4.902109 0.000000 4.859953 2.428471 5.783695 4.407671 2.592426 3.934127 6.752159 6.281185 1.517533 0.000000 2.894054 2.915934 4.273920 2.967830 1.111378 2.157010 4.632069 5.318982 2.138643 3.102219 0.000000 2.549715 3.318505 4.552624 3.319221 1.103003 2.142517 5.247778 5.589353 2.176613 2.652922 1.767414 0.000000 3.246044 1.924143 2.150581 1.036709 2.562196 2.075958 3.103380 2.552292 2.501154 3.982817 3.006955 3.556549 0.000000 3.985629 4.940574 2.180986 2.768784 4.751049 3.629768 1.115670 2.832941 5.368473 6.881416 4.686382 5.631870 3.145336 0.000000 2.638845 5.229152 2.108896 2.634034 4.207063 2.849804 1.101748 3.417724 5.249953 6.666758 4.229680 4.808453 3.478799 1.810860 0.000000 4.014059 5.958594 2.108459 3.347612 5.520337 4.076667 1.103544 2.728239 6.275076 7.741520 5.703940 6.196888 4.038110 1.807315 1.786751 0.000000 4.414818 3.990734 2.115581 2.621118 4.751987 3.753580 3.429492 1.102868 4.648507 5.878115 5.461202 5.454271 2.656716 3.848911 4.215036 3.698416 0.000000 4.883492 4.078209 2.180204 2.733189 5.038407 4.102896 2.850820 1.119065 4.953813 6.355496 5.415627 5.968684 2.533410 2.739318 3.848998 3.195011 1.805607 0.000000 4.849099 5.342798 2.100765 3.326118 5.763654 4.480359 2.707796 1.102858 5.973768 7.343533 6.273199 6.499491 3.627929 3.139578 3.685152 2.475925 1.788231 1.799084 0.000000 5.097563 3.216431 6.397284 4.984981 2.790377 4.306070 7.200132 7.058927 2.174628 1.105771 2.981918 2.650432 4.647962 7.292908 6.972395 8.232017 6.763858 7.122252 8.115938 0.000000 4.835044 3.085176 5.943235 4.665108 2.931952 4.079946 7.029058 6.442172 2.155951 1.107700 3.681581 2.670228 4.398524 7.319486 6.916346 7.945774 5.910367 6.683565 7.447173 1.775233 0.000000 5.806556 2.564677 6.352835 5.011026 3.521706 4.778923 7.368028 6.635994 2.164507 1.100639 3.951665 3.729186 4.396362 7.398273 7.408598 8.347530 6.170464 6.575701 7.716581 1.808364 1.798456 0.000000 C6H12N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:10,7,8,5,9,6,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.1,10.1/rA:22O1O1NNCC3CCC3CHHHHHHHHHHHH/rB:;;s3;;s1s4s5;s3;s3;s2s5;s9;s5;s5;s4;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.2603052 0.7382978 0.5994811 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= 3570 NPrTT= 18012 LenC2= 3391 LenP2D= 11801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.29D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -494.853105530934 -494.836329486811 0.016776044123 -494.646833032050 0.189496454760 -494.844038019415 -0.197204987365 -495.093913665277 -0.249875645861 -495.120703498616 -0.026789833340 -495.129095985794 -0.008392487178 -495.129336882928 -0.000240897134 -495.129380892952 -0.000044010024 -495.129394884463 -0.000013991511 -495.129395375862 -0.000000491400 -495.129334123085 0.000061252777 -495.129334038932 0.000000084153 -495.129334260344 -0.000000221411 -495.129334310304 -0.000000049960 -495.129334317640 -0.000000007336 -495.129334317888 -0.000000000248 -495.129334317935 -0.000000000047 -495.129334317936 -0.000000000001 -495.129334318 19 4.928130586418e+02 -2.243205265143e+03 7.121067411742e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31093232. IVT= 66418 IEndB= 66418 NGot= 402653184 MDV= 372551642 LenX= 372551642 LenY= 372535825 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= 7750 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31089240. 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= 7750 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= 4.80D-15 1.45D-09 XBig12= 1.65D+02 5.28D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.80D-15 1.45D-09 XBig12= 9.28D+01 1.75D+00. 66 vectors produced by pass 2 Test12= 4.80D-15 1.45D-09 XBig12= 1.66D-01 4.38D-02. 66 vectors produced by pass 3 Test12= 4.80D-15 1.45D-09 XBig12= 7.18D-05 8.09D-04. 35 vectors produced by pass 4 Test12= 4.80D-15 1.45D-09 XBig12= 4.43D-09 9.87D-06. 3 vectors produced by pass 5 Test12= 4.80D-15 1.45D-09 XBig12= 3.24D-13 7.50D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 302 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.357 -4.329 90.768 1.852 -2.987 62.331 156.938 -8.855 188.364 0.280 -21.100 101.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT545S Thu Mar 8 02:45:22 2018 -18.78149 -18.72544 -14.03896 -14.02972 -10.01725 -9.99835 -9.92658 -9.92141 -9.91730 -9.91095 -0.97631 -0.94604 -0.89546 -0.77090 -0.72126 -0.66925 -0.64749 -0.58729 -0.52440 -0.51128 -0.46793 -0.44229 -0.43387 -0.41569 -0.41461 -0.39513 -0.38623 -0.37422 -0.36338 -0.35301 -0.34944 -0.33651 -0.33013 -0.32889 -0.31603 -0.23950 -0.22497 -0.19650 -0.16454 -0.08774 -0.01531 0.06500 0.07206 0.09368 0.10426 0.10784 0.11128 0.11778 0.12195 0.14311 0.14759 0.15085 0.16337 0.17311 0.18006 0.18265 0.19827 0.20643 0.20935 0.22323 0.23907 0.24419 0.25848 0.27262 0.27808 0.28949 0.29578 0.32173 0.33096 0.34381 0.35780 0.36257 0.37131 0.38809 0.40193 0.43832 0.45241 0.47576 0.48823 0.51988 0.57607 0.58486 0.61950 0.63158 0.65160 0.68751 0.71228 0.73978 0.79121 0.80294 0.82939 0.85414 0.86189 0.89426 0.92628 0.94279 0.95998 0.97196 1.01602 1.03307 1.04262 1.04579 1.08173 1.09658 1.11373 1.13243 1.17820 1.19978 1.25723 1.31849 1.36050 1.42960 1.60903 1.69972 22.35807 22.46490 22.53009 22.58729 22.59703 22.61910 31.45819 31.50037 41.49743 41.56871 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 O N N C C C C C C H H H H H H H H H H H H -0.259111 -0.253244 -0.018238 -0.374524 -0.615331 0.231568 -0.606724 -0.622876 0.287238 -0.767805 0.267456 0.262123 0.354532 0.192174 0.272097 0.222759 0.248441 0.194062 0.232584 0.243268 0.249957 0.259593 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.259111 -0.253244 -0.018238 -0.019992 -0.085752 0.231568 0.080307 0.052211 0.287238 -0.014986 0.00000 -7.94364322e-01 -7.62103550e-01 5.93195225e-01 1.13356594e+02 -4.32852729e+00 9.07675948e+01 1.85170548e+00 -2.98734679e+00 6.23311938e+01 -3.1245 -0.0014 -0.0013 -0.0012 9.1342 13.0754 31.0147 36.5226 78.3823 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 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