Gaussian 09 GINC-KIMIK2077 CBGUSER 000285754 EM64L-G09RevD.01 28-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 162.12379999999996 0 1 AuxInfo=1/0/N:10,13,11,12,7,8,6,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s5;s1s4;s6;s7;s8s11;s9;s2;s7;s8;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7759.inp" -scrdir="/scratch/" chk=000285754.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 12 12 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 10 10 10 11 11 12 13 13 13 9 5 6 14 4 5 7 6 9 8 10 11 15 12 16 13 17 18 19 12 20 21 22 23 24 1.2221 1.4193 1.3991 1.003 1.447 1.4378 1.4039 1.4049 1.4601 1.4012 1.4723 1.3898 1.087 1.389 1.0851 1.5028 1.1092 1.1092 1.0939 1.4126 1.0893 1.0888 1.0975 1.0975 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 5 3 3 6 2 2 3 2 2 4 3 3 11 5 5 12 1 1 4 6 6 6 17 17 18 7 7 12 8 8 11 9 9 9 22 22 23 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 6 14 14 5 7 7 6 9 9 3 8 8 4 10 10 11 15 15 12 16 16 4 13 13 17 18 19 18 19 19 12 20 20 11 21 21 22 23 24 23 24 24 108.4913 124.9979 126.5109 106.9841 134.8922 118.1237 107.3976 129.8817 122.7207 107.611 129.5221 122.8668 109.516 121.9967 128.4873 119.0852 120.5434 120.3714 117.1134 121.3074 121.5792 121.2926 120.0777 118.6297 110.3578 110.3616 115.1697 103.3618 108.4538 108.4531 121.6988 119.6025 118.6986 121.1121 119.8314 119.0565 111.4889 111.4858 110.7084 108.0312 107.4711 107.4687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 14 14 5 5 14 14 5 5 7 7 4 4 7 7 4 4 5 5 3 3 9 9 3 3 6 6 2 2 3 3 2 2 2 4 4 4 3 3 15 15 5 5 16 16 1 1 1 4 4 4 7 7 20 20 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 3 8 3 8 4 10 4 10 6 9 6 9 2 8 2 8 11 15 11 15 2 10 2 10 1 13 1 13 12 16 12 16 17 18 19 17 18 19 12 20 12 20 11 21 11 21 22 23 24 22 23 24 8 21 8 21 -0.0013 179.9988 -179.9922 0.008 0.0028 -179.9987 179.9934 -0.008 0.0022 -179.9948 -179.9907 0.0124 -0.0005 179.9994 179.9937 -0.0064 179.9968 -0.0021 0.0046 -179.9943 -0.0031 179.9985 179.9942 -0.0043 -179.9659 0.0391 0.0376 -179.9574 -179.9965 0.0035 0.0037 -179.9964 123.2405 -123.1415 0.0506 -56.7612 56.8568 -179.9511 -0.0005 -179.9995 179.9984 -0.0006 0.0007 -179.9997 -179.9992 0.0004 -119.6202 119.5516 -0.0318 60.3749 -60.4534 179.9633 -0.0023 179.998 179.9967 -0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4796 LenP2D= 16831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.61D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00729 0.00960 0.01132 0.01294 0.01493 0.01545 0.01568 0.01666 0.01705 0.01753 0.01852 0.02023 0.02068 0.02087 0.02135 0.02152 0.02167 0.07312 0.07340 0.07442 0.07606 0.14502 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16035 0.16039 0.16623 0.21837 0.22049 0.22757 0.24232 0.24601 0.25000 0.25001 0.25036 0.26706 0.32198 0.32519 0.32686 0.33209 0.33957 0.34006 0.34228 0.34414 0.34898 0.34963 0.35184 0.35397 0.35671 0.36212 0.37633 0.41216 0.42122 0.42801 0.44077 0.44696 0.44795 0.46631 0.47217 0.48638 0.75523 RFO step: Lambda=-1.53763744D-06. 1 2 3 0.00100430 0.00000106 0.00000000 0.00000087 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 2.41279 2.65578 2.62484 1.92620 2.77142 2.71867 2.68638 2.68085 2.78080 2.66240 2.83243 2.66480 2.06536 2.66490 2.07076 2.88684 2.08520 2.08523 2.09006 2.68958 2.07051 2.06989 2.09014 2.09016 2.08053 1.93141 2.18451 2.16726 1.86464 2.36536 2.05319 1.86761 2.27759 2.13799 1.86912 2.25765 2.15642 1.89200 2.11294 2.27824 2.08358 2.11623 2.08338 2.04762 2.12316 2.11241 2.12015 2.08925 2.07378 1.93215 1.93217 1.94354 1.83688 1.90803 1.90796 2.12094 2.08255 2.07970 2.10464 2.08938 2.08917 1.93483 1.93476 1.90119 1.87891 1.90693 1.90688 -0.00001 3.14156 -3.14155 0.00002 0.00003 3.14159 3.14158 -0.00005 0.00004 -3.14154 -3.14151 0.00010 -0.00002 -3.14159 3.14154 -0.00003 3.14158 0.00001 0.00003 -3.14154 -0.00005 3.14159 3.14153 -0.00002 -3.14149 0.00013 0.00012 -3.14144 -3.14155 0.00003 0.00001 -3.14159 2.12712 -2.12591 0.00057 -1.01451 1.01564 -3.14107 -0.00001 3.14159 3.14156 -0.00003 0.00001 3.14159 -3.14157 0.00001 -2.09918 2.09835 -0.00036 1.04238 -1.04328 3.14120 -0.00001 -3.14159 3.14157 -0.00001 0.00035 0.00020 0.00009 -0.00011 0.00000 0.00008 -0.00009 -0.00010 -0.00034 -0.00008 -0.00009 -0.00002 -0.00005 0.00002 -0.00005 -0.00008 0.00006 0.00006 -0.00011 -0.00007 -0.00002 -0.00002 0.00000 0.00000 -0.00010 -0.00012 0.00005 0.00007 0.00002 -0.00009 0.00008 0.00001 -0.00006 0.00006 -0.00001 0.00010 -0.00009 0.00011 0.00006 -0.00017 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00016 -0.00016 0.00032 -0.00004 -0.00004 0.00016 -0.00002 -0.00004 -0.00003 -0.00005 0.00002 0.00003 0.00007 -0.00004 -0.00002 0.00016 0.00016 -0.00007 -0.00011 -0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00046 -0.00003 0.00003 -0.00008 -0.00001 -0.00002 -0.00016 0.00009 -0.00055 -0.00004 0.00022 0.00000 -0.00005 -0.00003 -0.00007 -0.00016 -0.00011 -0.00011 0.00005 -0.00019 -0.00002 -0.00004 -0.00006 -0.00006 -0.00013 0.00011 0.00010 -0.00021 0.00009 -0.00009 0.00000 -0.00003 -0.00011 0.00014 -0.00010 0.00014 -0.00004 -0.00008 -0.00003 0.00011 0.00002 0.00006 -0.00007 0.00003 0.00008 -0.00011 0.00000 -0.00046 0.00046 -0.00017 -0.00017 -0.00020 0.00038 0.00010 0.00010 0.00002 -0.00007 0.00004 -0.00003 -0.00003 0.00006 -0.00022 -0.00022 0.00001 0.00001 0.00022 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00012 -0.00001 -0.00014 0.00012 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00016 0.00002 -0.00012 0.00016 0.00001 0.00000 0.00000 0.00000 0.00000 0.00033 0.00051 0.00017 -0.00016 -0.00002 0.00025 -0.00013 -0.00028 -0.00076 -0.00016 -0.00031 0.00000 -0.00009 0.00009 -0.00008 -0.00015 0.00022 0.00021 -0.00034 -0.00007 -0.00003 -0.00005 0.00006 0.00005 -0.00024 -0.00051 0.00018 0.00034 -0.00002 -0.00035 0.00037 -0.00005 -0.00016 0.00021 0.00012 0.00028 -0.00040 0.00047 0.00027 -0.00074 -0.00004 0.00003 0.00001 0.00003 -0.00004 0.00002 -0.00071 -0.00047 0.00118 -0.00028 -0.00028 0.00119 -0.00058 -0.00008 -0.00007 -0.00028 0.00009 0.00019 0.00032 -0.00023 -0.00009 0.00124 0.00126 -0.00070 -0.00040 -0.00073 -0.00072 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00005 -0.00002 -0.00005 -0.00002 0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00003 0.00002 0.00000 0.00000 -0.00011 0.00003 -0.00008 -0.00002 -0.00002 -0.00001 0.00000 0.00045 -0.00060 -0.00007 0.00047 -0.00058 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00060 -0.00054 0.00002 0.00071 -0.00043 0.00013 0.00000 -0.00001 0.00001 0.00000 0.00079 0.00048 0.00020 -0.00024 -0.00003 0.00023 -0.00029 -0.00019 -0.00131 -0.00021 -0.00009 -0.00001 -0.00015 0.00006 -0.00016 -0.00031 0.00011 0.00010 -0.00030 -0.00026 -0.00005 -0.00008 0.00000 -0.00001 -0.00037 -0.00040 0.00027 0.00013 0.00007 -0.00045 0.00037 -0.00009 -0.00027 0.00036 0.00002 0.00042 -0.00044 0.00039 0.00024 -0.00063 -0.00002 0.00008 -0.00006 0.00006 0.00003 -0.00009 -0.00072 -0.00093 0.00165 -0.00045 -0.00045 0.00098 -0.00020 0.00002 0.00003 -0.00026 0.00003 0.00023 0.00029 -0.00026 -0.00003 0.00102 0.00104 -0.00069 -0.00039 -0.00051 -0.00050 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00005 -0.00002 -0.00005 -0.00003 0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00003 0.00003 0.00000 -0.00001 -0.00011 0.00002 -0.00008 -0.00002 -0.00002 -0.00001 0.00000 0.00031 -0.00048 -0.00008 0.00034 -0.00046 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00048 -0.00038 0.00004 0.00058 -0.00028 0.00014 0.00000 -0.00001 0.00001 0.00000 2.41359 2.65626 2.62504 1.92596 2.77140 2.71890 2.68609 2.68066 2.77950 2.66219 2.83234 2.66480 2.06521 2.66496 2.07060 2.88653 2.08531 2.08533 2.08976 2.68932 2.07046 2.06980 2.09014 2.09016 2.08016 1.93101 2.18478 2.16739 1.86472 2.36491 2.05356 1.86752 2.27732 2.13834 1.86914 2.25807 2.15598 1.89239 2.11318 2.27762 2.08355 2.11631 2.08332 2.04767 2.12320 2.11232 2.11944 2.08832 2.07543 1.93169 1.93171 1.94453 1.83668 1.90805 1.90799 2.12068 2.08257 2.07993 2.10493 2.08912 2.08914 1.93585 1.93581 1.90049 1.87852 1.90642 1.90638 -0.00001 3.14158 -3.14158 0.00001 0.00000 3.14158 3.14157 -0.00004 -0.00001 -3.14156 -3.14156 0.00008 0.00001 -3.14158 3.14157 -0.00002 3.14156 -0.00001 0.00002 -3.14155 0.00000 -3.14157 3.14156 -0.00002 -3.14150 0.00002 0.00014 -3.14152 -3.14158 0.00001 0.00001 -3.14159 2.12743 -2.12639 0.00049 -1.01418 1.01518 -3.14112 0.00000 -3.14159 3.14157 -0.00002 0.00001 -3.14159 -3.14158 0.00001 -2.09869 2.09797 -0.00032 1.04297 -1.04355 3.14134 -0.00001 3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000079 0.003980 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.593610e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 10 10 10 11 11 12 13 13 13 9 5 6 14 4 5 7 6 9 8 10 11 15 12 16 13 17 18 19 12 20 21 22 23 24 1.2768 1.4054 1.389 1.0193 1.4666 1.4387 1.4216 1.4186 1.4715 1.4089 1.4989 1.4102 1.0929 1.4102 1.0958 1.5277 1.1034 1.1035 1.106 1.4233 1.0957 1.0953 1.1061 1.1061 1.101 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 5 5 6 4 4 5 3 3 6 2 2 3 2 2 4 3 3 11 5 5 12 1 1 4 6 6 6 17 17 18 7 7 12 8 8 11 9 9 9 22 22 23 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 6 14 14 5 7 7 6 9 9 3 8 8 4 10 10 11 15 15 12 16 16 4 13 13 17 18 19 18 19 19 12 20 20 11 21 21 22 23 24 23 24 24 110.6617 125.1633 124.175 106.8361 135.5249 117.639 107.006 130.4965 122.4975 107.0927 129.3536 123.5537 108.4034 121.0628 130.5338 119.3801 121.251 119.3689 117.3197 121.6481 121.0321 121.4759 119.7052 118.8189 110.7038 110.705 111.3568 105.2454 109.322 109.3181 121.5207 119.3211 119.1582 120.5868 119.7125 119.7007 110.8573 110.8538 108.93 107.6535 109.2589 109.2561 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 6 6 14 14 5 5 14 14 5 5 7 7 4 4 7 7 4 4 5 5 3 3 9 9 3 3 6 6 2 2 3 3 2 2 2 4 4 4 3 3 15 15 5 5 16 16 1 1 1 4 4 4 7 7 20 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 3 8 3 8 4 10 4 10 6 9 6 9 2 8 2 8 11 15 11 15 2 10 2 10 1 13 1 13 12 16 12 16 17 18 19 17 18 19 12 20 12 20 11 21 11 21 22 23 24 22 23 24 8 21 8 -0.0004 179.9982 -179.9976 0.001 0.0019 179.9999 179.9992 -0.0029 0.0024 -179.9967 -179.995 0.0058 -0.0012 -179.9999 179.9967 -0.002 179.9991 0.0004 0.0019 -179.9968 -0.0026 -180.0003 179.9966 -0.0012 -179.9944 0.0075 0.0066 -179.9914 -179.9978 0.0017 0.0006 -179.9998 121.8752 -121.8059 0.0326 -58.1273 58.1916 -179.97 -0.0006 -180.0002 179.9981 -0.0015 0.0008 -180.0001 -179.9987 0.0003 -120.2739 120.2265 -0.0209 59.7242 -59.7753 179.9773 -0.0008 180.0001 179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:10,13,11,12,7,8,6,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s5;s1s4;s6;s7;s8s11;s9;s2;s7;s8;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.220233 0.000000 3.711965 2.305746 0.000000 2.340679 2.290060 1.446966 0.000000 4.630537 1.419333 1.437757 2.318673 0.000000 2.857532 1.399087 2.298478 1.404875 2.287261 0.000000 4.582726 3.620606 1.403923 2.632902 2.437435 3.690610 0.000000 5.999272 2.551251 2.493372 3.664159 1.401158 3.658614 2.860581 0.000000 1.222057 3.683915 2.633405 1.460070 3.752996 2.514562 3.376370 5.051478 0.000000 2.830122 2.511616 3.741763 2.591528 3.694082 1.472339 5.110240 5.009637 3.111331 0.000000 5.928360 4.157831 2.408214 3.824990 2.757760 4.628971 1.389795 2.439760 4.738188 6.098702 0.000000 6.526468 3.750086 2.814610 4.227581 2.380471 4.620775 2.447451 1.389024 5.427790 6.061478 1.412572 0.000000 2.364885 4.823128 3.114937 2.548122 4.498464 3.859520 3.208642 5.590818 1.502807 4.609488 4.575194 5.596120 0.000000 5.003230 1.002980 3.272262 3.258099 2.157181 2.152491 4.528692 2.897867 4.601773 2.811033 4.893596 4.243009 5.803479 0.000000 4.449392 4.474499 2.168777 2.978881 3.434611 4.260671 1.086989 3.947400 3.236069 5.568754 2.154227 3.430635 2.593513 5.433956 0.000000 6.775171 2.873133 3.477560 4.487513 2.172724 4.187490 3.945657 1.085089 5.925660 5.378724 3.431307 2.164577 6.592486 2.837168 5.032489 0.000000 2.575914 3.255711 4.174192 2.916113 4.315646 2.129405 5.465852 5.647973 3.086985 1.109199 6.539423 6.619410 4.541072 3.601877 5.799652 6.073077 0.000000 2.577840 3.255186 4.174458 2.916709 4.315399 2.129435 5.466281 5.647578 3.088149 1.109176 6.539615 6.619252 4.541864 3.601054 5.800370 6.072423 1.740470 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2.3564 0.0015 3.5428 -84.0781 -58.7825 -79.6698 -1.4008 -0.0045 0.0022 -9.9013 15.3943 -5.4930 -1.4008 -0.0045 0.0022 75.5380 24.9409 -0.0749 1.8954 13.6091 -0.0126 -9.6569 -0.4722 -0.0211 0.0063 -2124.8052 -931.4805 -97.0692 -36.5888 0.0181 22.7138 0.0123 0.0483 -0.0116 -469.0556 -376.4266 -203.5752 0.0023 0.0087 4.3357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:10,13,11,12,7,8,6,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s5;s1s4;s6;s7;s8s11;s9;s2;s7;s8;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.253839 0.000000 3.796075 2.287652 0.000000 2.399515 2.277298 1.466573 0.000000 4.698921 1.405379 1.438658 2.332975 0.000000 2.902381 1.389007 2.319566 1.418643 2.298263 0.000000 4.698196 3.616613 1.421570 2.673385 2.447056 3.731022 0.000000 6.081929 2.543835 2.509040 3.691356 1.408880 3.672257 2.878098 0.000000 1.276795 3.682331 2.668187 1.471537 3.780122 2.533996 3.438762 5.094955 0.000000 2.905399 2.514827 3.797583 2.650079 3.717623 1.498855 5.190528 5.024724 3.184979 0.000000 6.060295 4.167794 2.444656 3.882722 2.781159 4.680727 1.410154 2.461085 4.818719 6.179320 0.000000 6.647203 3.762993 2.851783 4.282379 2.407763 4.664996 2.472404 1.410203 5.502351 6.118169 1.423264 0.000000 2.428375 4.844035 3.168196 2.581937 4.549045 3.904813 3.286616 5.662619 1.527650 4.707851 4.675018 5.694463 0.000000 5.028244 1.019300 3.272689 3.255582 2.159640 2.135158 4.542186 2.897123 4.605544 2.770213 4.917558 4.265161 5.835468 0.000000 4.591588 4.484539 2.197148 3.036484 3.454442 4.321234 1.092941 3.970597 3.322543 5.681562 2.166742 3.453681 2.691598 5.460784 0.000000 6.854739 2.879117 3.502482 4.519549 2.192220 4.200858 3.973890 1.095797 5.972271 5.377595 3.459782 2.186939 6.670566 2.840064 5.066381 0.000000 2.681401 3.250784 4.247346 2.992318 4.343485 2.152574 5.571497 5.667822 3.194666 1.103440 6.641698 6.688691 4.675850 3.548683 5.946456 6.070273 0.000000 2.682491 3.250420 4.247490 2.992698 4.343281 2.152599 5.571731 5.667512 3.195436 1.103454 6.641764 6.688527 4.676539 3.548090 5.946882 6.069795 1.753719 0.000000 4.006586 2.623203 4.437720 3.523852 4.001722 2.162695 5.859163 5.141208 4.253506 1.106011 6.677721 6.385523 5.764197 2.445442 6.483912 5.266748 1.802347 1.802315 0.000000 6.848159 5.262298 3.435872 4.816148 3.876735 5.723809 2.168471 3.444746 5.577880 7.218240 1.095669 2.178473 5.168089 6.008670 2.482719 4.354956 7.642051 7.642177 7.755261 0.000000 7.742520 4.693050 3.946915 5.375606 3.407639 5.697889 3.456155 2.172474 6.593112 7.122385 2.184096 1.095338 6.726772 5.054747 4.343674 2.518040 7.709891 7.709666 7.306389 2.499810 0.000000 3.158732 5.000405 3.137098 2.882353 4.525812 4.231900 2.994636 5.505724 2.181802 5.173757 4.297558 5.391925 1.106056 5.999595 2.309125 6.540684 5.350371 5.049926 6.179453 4.696875 6.376947 0.000000 3.158442 5.000857 3.137646 2.882659 4.526388 4.232180 2.995219 5.506372 2.181765 5.173878 4.298187 5.392596 1.106067 6.000038 2.309559 6.541332 5.049382 5.351148 6.179474 4.697456 6.377629 1.785705 0.000000 2.518425 5.762924 4.245072 3.487387 5.596167 4.684433 4.371193 6.748803 2.153393 5.231556 5.745386 6.793192 1.100968 6.722561 3.692193 7.742287 5.060720 5.061403 6.328829 6.173231 7.819892 1.799665 1.799643 0.000000 1.3689032 0.6526760 0.4444102 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4791 LenP2D= 16752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.16D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -554.759444261438 -554.741777514614 0.017666746824 -554.938944431105 -0.197166916491 -554.946230077844 -0.007285646740 -555.026574753764 -0.080344675920 -555.028908505084 -0.002333751320 -555.029760385499 -0.000851880415 -555.029812261584 -0.000051876085 -555.029815643041 -0.000003381457 -555.029808391050 0.000007251991 -555.029808469335 -0.000000078285 -555.029808613389 -0.000000144054 -555.029808668517 -0.000000055128 -555.029808683146 -0.000000014629 -555.029808684693 -0.000000001547 -555.029808684712 -0.000000000019 -555.029808684722 -0.000000000010 -555.029808685 17 5.528303759367e+02 -2.786582265478e+03 9.315931738507e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04085621e+00 9.27065019e-01 5.91077287e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.074818318 0.024494483 -0.000030925 -0.000666810 -0.032665102 -0.000006091 0.000594382 0.011665892 0.000002609 0.004835403 0.000178303 0.000002603 -0.007672625 0.006344029 0.000003641 0.010435681 0.010313976 -0.000007845 -0.006819650 -0.008020432 0.000001238 -0.007783013 0.010792568 0.000001296 0.055112816 -0.017027983 0.000028345 -0.021993985 0.000277357 -0.000015006 0.011824417 -0.005475277 -0.000003116 0.012274635 -0.007646204 -0.000000922 -0.000794484 -0.016340502 0.000009925 0.000046011 0.014135390 0.000002641 0.000405919 -0.003738646 0.000000547 0.003887677 0.006175429 0.000000141 0.001530864 0.001196501 0.001688992 0.001512961 0.001188815 -0.001670563 0.005393898 0.006403361 0.000000568 0.002324500 -0.003728718 -0.000000389 0.004607398 0.000572457 -0.000000454 0.004342503 -0.000799385 0.003733013 0.004337678 -0.000806224 -0.003737432 -0.002917859 0.002509912 -0.000002817 0.074818318 0.013415415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.038093546749 -555.038093800374 -0.000000253625 -555.038089069161 0.000004731213 -555.038113448149 -0.000024378988 -555.038114076135 -0.000000627986 -555.038114129413 -0.000000053278 -555.038114138789 -0.000000009376 -555.038114139377 -0.000000000588 -555.038114139431 -0.000000000054 -555.038114139437 -0.000000000006 -555.038114139 10 5.522449853029e+02 -2.769928452058e+03 9.236020398472e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.729963 -14.059103 -9.974847 -9.962169 -9.947711 -9.916741 -9.914807 -9.908027 -9.907334 -9.905298 -9.904477 -9.903412 -9.887190 -0.924423 -0.913813 -0.773164 -0.730380 -0.697708 -0.671483 -0.663842 -0.630953 -0.576230 -0.556205 -0.536782 -0.492232 -0.464990 -0.446755 -0.416233 -0.405467 -0.403192 -0.390547 -0.383373 -0.378131 -0.364753 -0.359895 -0.356594 -0.339032 -0.332385 -0.315587 -0.301907 -0.301320 -0.298898 -0.251150 -0.209627 -0.190683 -0.184026 -0.069470 -0.042437 -0.018428 0.044851 0.048811 0.083668 0.098071 0.110158 0.111245 0.115808 0.124600 0.134854 0.142229 0.152366 0.159661 0.175689 0.176619 0.194191 0.195736 0.202551 0.212638 0.220193 0.239957 0.245295 0.250844 0.259444 0.260968 0.272645 0.279105 0.282282 0.291857 0.319558 0.320002 0.330433 0.334310 0.349745 0.361930 0.363989 0.368006 0.374623 0.386382 0.392447 0.399058 0.405363 0.416208 0.419081 0.452361 0.463352 0.463538 0.478362 0.492935 0.495682 0.526733 0.546345 0.551538 0.571005 0.579616 0.607213 0.616993 0.625519 0.656128 0.688274 0.696920 0.749184 0.777309 0.798806 0.812516 0.840321 0.862930 0.898421 0.923323 0.932597 0.945063 0.956534 0.995289 1.013349 1.055135 1.071018 1.080697 1.093988 1.098162 1.112778 1.134033 1.151961 1.174204 1.187556 1.205292 1.271634 1.318837 1.366102 1.445348 1.473581 1.698796 22.301261 22.482880 22.561518 22.567323 22.581764 22.627091 22.640507 22.669601 22.679620 22.743099 22.790864 31.491789 41.570613 29.117405 22.044399 15.956704 15.956029 15.953690 15.952950 15.955191 15.956449 15.954682 15.952869 15.955961 15.955610 15.954570 2.466789 1.965309 1.543153 1.674652 1.528269 1.665191 1.517258 1.541714 1.478983 1.626613 1.575016 1.255380 1.696337 1.374761 1.318554 1.021723 1.388564 1.351396 1.404452 1.029150 1.372234 1.358777 1.032157 1.575735 1.505054 1.512694 1.299193 1.571650 1.387588 1.286281 1.313309 1.459827 2.358220 1.819399 1.542485 1.598109 1.295365 1.742539 1.171116 1.151648 1.650361 1.221305 1.228306 1.232737 1.099445 1.170899 1.301694 1.061650 0.957812 1.411389 1.662534 1.405390 1.479765 1.224697 1.514783 1.376662 1.264436 1.639251 1.170738 1.333027 1.492203 1.306263 1.324482 1.866738 1.343599 1.556310 1.888234 1.419497 1.952106 1.382300 2.198755 1.678604 2.427373 1.495252 2.108274 1.878764 2.320608 1.511766 2.000182 2.292104 1.472912 2.049324 2.161808 2.280596 1.534836 3.060329 2.300912 1.787535 1.843175 2.663187 2.196658 2.877926 1.955793 2.155762 2.992237 2.795585 2.812587 2.651618 2.319278 2.854756 2.550863 2.612797 3.036073 3.102375 2.836442 2.774944 2.950565 2.790289 2.890805 2.823674 2.515787 2.890293 2.548127 2.912258 2.684863 2.749255 2.717494 2.799394 2.958847 2.591122 2.698847 2.656413 2.845413 3.372258 3.376448 5.178435 57.411180 57.411928 57.410834 57.414048 57.402778 57.394737 57.384457 57.397968 57.398419 57.390159 57.380505 80.072522 105.844160 5.522449853029D+02 PT732.800S 2018-03-28T16:01:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C C C H H H H H H H H H H H -0.220488 -0.477004 0.165240 0.023943 0.213133 0.290122 -0.355290 -0.374484 0.125567 -0.779275 -0.289240 -0.213880 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|23 H 1S|2S|24 H 1S|2S 1.13253 0.85918 0.97197 0.87550 1.07415 1.31884 0.97487 0.24539 0.42841 0.37668 1.15915 0.83109 0.82842 0.73987 0.98270 0.99659 1.14083 0.14320 0.18680 0.46185 1.17431 0.81380 0.74783 0.47770 0.90423 0.91372 0.79997 -0.11217 -0.10152 0.22563 1.17425 0.81392 0.73689 0.49379 0.89190 0.88510 0.86468 -0.15212 -0.02479 0.25924 1.17432 0.81393 0.75909 0.31450 0.90873 0.85368 0.83344 -0.08766 -0.00251 0.21056 1.17446 0.81394 0.76720 0.32841 0.84082 0.92006 0.77022 -0.06414 -0.00327 0.18161 1.17436 0.81401 0.74900 0.56596 0.91917 0.93252 0.76662 0.02368 0.15510 0.25374 1.17433 0.81415 0.74564 0.53615 0.90419 0.93676 0.79104 0.05623 0.15105 0.25864 1.17462 0.81378 0.78678 0.35395 0.86394 0.92094 0.67509 0.06009 0.06726 0.17965 1.17416 0.81433 0.72525 0.70199 0.89817 0.89883 0.94770 0.16039 0.18001 0.25456 1.17440 0.81412 0.75114 0.53885 0.91761 0.92352 0.76595 0.05261 0.08434 0.25504 1.17441 0.81418 0.75357 0.53206 0.93506 0.90328 0.76567 0.12535 -0.04165 0.25247 1.17421 0.81424 0.72699 0.72304 0.94580 0.87129 0.91620 0.25420 0.16271 0.20886 0.49237 0.19991 0.51832 0.24143 0.51465 0.25315 0.50182 0.22940 0.50182 0.22946 0.51096 0.29617 0.51605 0.26077 0.51577 0.25862 0.50607 0.25834 0.50606 0.25835 0.50625 0.23915 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C C C H H H H H H H H H H H -0.257515 -0.470495 0.156497 0.057145 0.221905 0.270698 -0.354162 -0.368166 0.103899 -0.755406 -0.277583 -0.214403 -0.797528 0.307727 0.240253 0.232200 0.268778 0.268711 0.192865 0.223185 0.225613 0.235588 0.235589 0.254606 0.00000 1.18923725e+00 9.80374769e-01 -4.40839939e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0227 2.4919 -0.0001 3.9174 -85.1741 -58.5308 -80.0714 -1.8970 0.0007 0.0014 -10.5820 16.0613 -5.4793 -1.8970 0.0007 0.0014 84.4332 26.3714 -0.0943 2.5505 15.0165 -0.0408 -9.2675 0.6702 -0.0259 -0.0013 -2192.8779 -957.2585 -98.0333 -43.8669 0.1200 18.7345 0.0206 0.0866 0.0186 -480.6647 -387.7478 -207.2963 0.0144 0.0222 2.5644 0 -555.0381141 9.067E-9 1.505E-4 -7.867426,11.9411607,-4.0737346,-1.4103494,0.0005197,0.0010197 C01 [X(C11H11N1O1)] 1.1892372 0.9803748 -0.0000441 @ -0.000327208 0.000112098 0.000000236 -0.000073698 0.000386276 -0.000001858 0.000124008 -0.000120512 0.000000557 -0.000532094 0.000022981 -0.000002496 0.000180917 0.000021599 -0.000000453 0.000012627 -0.000158880 0.000001437 -0.000114372 0.000024449 0.000000741 -0.000029037 -0.000006389 -0.000000135 0.000808217 -0.000137585 0.000003465 0.000281163 0.000124685 0.000001997 0.000092981 0.000001423 -0.000000183 -0.000086093 -0.000079778 -0.000000172 -0.000127511 0.000272121 -0.000005138 -0.000008372 -0.000105284 0.000000315 0.000021031 0.000043120 0.000000465 -0.000021351 -0.000041824 -0.000000006 -0.000045383 -0.000039405 -0.000028475 -0.000045490 -0.000041022 0.000026762 -0.000117761 -0.000092122 -0.000000005 -0.000014315 0.000011167 -0.000000093 -0.000025584 0.000009121 0.000000158 -0.000020481 -0.000122874 -0.000023755 -0.000019902 -0.000123204 0.000026682 0.000087709 0.000039840 -0.000000045 162.12379999999996 AuxInfo=1/0/N:10,13,11,12,7,8,6,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s5;s1s4;s6;s7;s8s11;s9;s2;s7;s8;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000285754 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:10,13,11,12,7,8,6,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s5;s1s4;s6;s7;s8s11;s9;s2;s7;s8;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8164.inp" -scrdir="/scratch/" chk=000285754-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 000285754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 12 12 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000806 0.000151 0.004672 0.001569 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.090593e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 739.0432712550 152 356 152 46 46 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:10,13,11,12,7,8,6,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s5;s1s4;s6;s7;s8s11;s9;s2;s7;s8;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.253839 0.000000 3.796075 2.287652 0.000000 2.399515 2.277298 1.466573 0.000000 4.698921 1.405379 1.438658 2.332975 0.000000 2.902382 1.389007 2.319566 1.418643 2.298263 0.000000 4.698196 3.616613 1.421570 2.673385 2.447056 3.731022 0.000000 6.081930 2.543835 2.509041 3.691357 1.408880 3.672257 2.878099 0.000000 1.276796 3.682331 2.668187 1.471536 3.780121 2.533996 3.438761 5.094955 0.000000 2.905399 2.514827 3.797583 2.650079 3.717623 1.498856 5.190529 5.024724 3.184979 0.000000 6.060296 4.167794 2.444656 3.882723 2.781160 4.680727 1.410154 2.461085 4.818719 6.179320 0.000000 6.647203 3.762992 2.851784 4.282379 2.407763 4.664996 2.472405 1.410203 5.502351 6.118169 1.423264 0.000000 2.428376 4.844035 3.168196 2.581937 4.549045 3.904813 3.286615 5.662619 1.527650 4.707851 4.675018 5.694464 0.000000 5.028244 1.019301 3.272690 3.255583 2.159641 2.135158 4.542187 2.897123 4.605544 2.770213 4.917559 4.265161 5.835469 0.000000 4.591588 4.484538 2.197147 3.036484 3.454441 4.321233 1.092940 3.970597 3.322542 5.681561 2.166742 3.453681 2.691598 5.460784 0.000000 6.854739 2.879117 3.502482 4.519549 2.192221 4.200857 3.973890 1.095797 5.972271 5.377595 3.459782 2.186939 6.670566 2.840065 5.066380 0.000000 2.681400 3.250785 4.247346 2.992318 4.343485 2.152574 5.571497 5.667823 3.194666 1.103440 6.641698 6.688691 4.675851 3.548683 5.946456 6.070273 0.000000 2.682491 3.250420 4.247491 2.992698 4.343281 2.152599 5.571731 5.667512 3.195437 1.103453 6.641764 6.688528 4.676539 3.548090 5.946882 6.069795 1.753718 0.000000 4.006586 2.623203 4.437721 3.523852 4.001723 2.162695 5.859164 5.141208 4.253506 1.106011 6.677721 6.385523 5.764197 2.445441 6.483912 5.266748 1.802347 1.802315 0.000000 6.848160 5.262298 3.435871 4.816148 3.876735 5.723809 2.168471 3.444746 5.577879 7.218240 1.095668 2.178473 5.168089 6.008670 2.482719 4.354956 7.642050 7.642177 7.755261 0.000000 7.742521 4.693050 3.946915 5.375606 3.407639 5.697889 3.456156 2.172474 6.593111 7.122385 2.184096 1.095338 6.726772 5.054747 4.343674 2.518040 7.709891 7.709666 7.306389 2.499811 0.000000 3.158733 5.000405 3.137098 2.882354 4.525811 4.231900 2.994636 5.505725 2.181803 5.173757 4.297558 5.391925 1.106057 5.999595 2.309125 6.540685 5.350372 5.049927 6.179453 4.696875 6.376947 0.000000 3.158442 5.000857 3.137645 2.882658 4.526387 4.232180 2.995218 5.506372 2.181765 5.173878 4.298187 5.392596 1.106067 6.000038 2.309559 6.541331 5.049382 5.351148 6.179474 4.697456 6.377629 1.785706 0.000000 2.518425 5.762924 4.245072 3.487387 5.596166 4.684433 4.371193 6.748803 2.153393 5.231557 5.745386 6.793192 1.100968 6.722561 3.692193 7.742287 5.060720 5.061403 6.328829 6.173230 7.819892 1.799665 1.799644 0.000000 C11H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:10,13,11,12,7,8,6,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s5;s1s4;s6;s7;s8s11;s9;s2;s7;s8;s10;s10;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3689031 0.6526760 0.4444102 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= 5050 NPrTT= 25957 LenC2= 4791 LenP2D= 16752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.16D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -554.776400759467 -554.848930150993 -0.072529391526 -554.897068063256 -0.048137912263 -554.619776398479 0.277291664777 -555.018062001410 -0.398285602932 -555.032742326625 -0.014680325215 -555.037810644714 -0.005068318089 -555.038088361828 -0.000277717114 -555.038100071799 -0.000011709970 -555.038105357294 -0.000005285495 -555.038114229484 -0.000008872191 -555.038114421642 -0.000000192158 -555.038114399848 0.000000021794 -555.038114537152 -0.000000137304 -555.038114549903 -0.000000012752 -555.038114550643 -0.000000000740 -555.038114550690 -0.000000000047 -555.038114550698 -0.000000000008 -555.038114550697 0.000000000001 -555.038114551 19 5.522449806855e+02 -2.769928364417e+03 9.236019979259e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408889. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.50D-15 1.33D-09 XBig12= 4.68D+02 1.18D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.50D-15 1.33D-09 XBig12= 1.07D+02 1.54D+00. 72 vectors produced by pass 2 Test12= 6.50D-15 1.33D-09 XBig12= 5.18D-01 1.14D-01. 72 vectors produced by pass 3 Test12= 6.50D-15 1.33D-09 XBig12= 1.28D-04 1.53D-03. 51 vectors produced by pass 4 Test12= 6.50D-15 1.33D-09 XBig12= 3.06D-08 2.45D-05. 9 vectors produced by pass 5 Test12= 6.50D-15 1.33D-09 XBig12= 3.23D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 1.33D-09 XBig12= 1.73D-15 7.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 350 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.287 -5.145 143.823 0.012 -0.001 60.689 378.015 -7.709 293.998 0.024 -0.005 94.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT961.800S 2018-03-28T16:06:39.000+02:00 -18.72996 -14.05910 -9.97485 -9.96217 -9.94771 -9.91674 -9.91481 -9.90803 -9.90733 -9.90530 -9.90448 -9.90341 -9.88719 -0.92442 -0.91381 -0.77316 -0.73038 -0.69771 -0.67148 -0.66384 -0.63095 -0.57623 -0.55621 -0.53678 -0.49223 -0.46499 -0.44676 -0.41623 -0.40547 -0.40319 -0.39055 -0.38337 -0.37813 -0.36475 -0.35990 -0.35659 -0.33903 -0.33239 -0.31559 -0.30191 -0.30132 -0.29890 -0.25115 -0.20963 -0.19068 -0.18403 -0.06947 -0.04244 -0.01843 0.04485 0.04881 0.08367 0.09807 0.11016 0.11125 0.11581 0.12460 0.13485 0.14223 0.15237 0.15966 0.17569 0.17662 0.19419 0.19574 0.20255 0.21264 0.22019 0.23996 0.24530 0.25084 0.25944 0.26097 0.27265 0.27910 0.28228 0.29186 0.31956 0.32000 0.33043 0.33431 0.34975 0.36193 0.36399 0.36801 0.37462 0.38638 0.39245 0.39906 0.40536 0.41621 0.41908 0.45236 0.46335 0.46354 0.47836 0.49294 0.49568 0.52673 0.54635 0.55154 0.57100 0.57962 0.60721 0.61699 0.62552 0.65613 0.68827 0.69692 0.74918 0.77731 0.79881 0.81252 0.84032 0.86293 0.89842 0.92332 0.93260 0.94506 0.95653 0.99529 1.01335 1.05514 1.07102 1.08070 1.09399 1.09816 1.11278 1.13403 1.15196 1.17420 1.18756 1.20529 1.27163 1.31884 1.36610 1.44535 1.47358 1.69879 22.30126 22.48288 22.56152 22.56732 22.58176 22.62709 22.64051 22.66960 22.67962 22.74310 22.79086 31.49179 41.57061 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C C C H H H H H H H H H H H -0.257514 -0.470494 0.156491 0.057149 0.221903 0.270707 -0.354166 -0.368162 0.103890 -0.755410 -0.277582 -0.214404 -0.797515 0.307727 0.240254 0.232200 0.268778 0.268711 0.192865 0.223185 0.225614 0.235584 0.235585 0.254603 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.257514 -0.162767 0.156491 0.057149 0.221903 0.270707 -0.113912 -0.135961 0.103890 -0.025055 -0.054397 0.011210 -0.071742 0.00000 -1.18599366e+00 -9.84308323e-01 -4.38845007e-05 1.87286766e+02 -5.14487846e+00 1.43823311e+02 1.20435138e-02 -1.15955469e-03 6.06893782e+01 -3.7076 -0.0005 -0.0003 -0.0001 7.6031 9.2058 57.9030 104.7771 121.9715 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.7444 104.7744 121.9442 137.9277 180.2542 204.7828 267.0164 282.2703 315.6291 329.0264 382.2826 436.5694 486.8639 530.2343 551.3491 581.7276 599.2841 600.6554 653.1428 676.6781 685.2017 753.7024 768.8832 854.6865 855.7780 919.5532 934.6072 952.8970 976.1705 1004.9453 1020.8219 1022.1385 1040.3554 1060.0079 1116.9841 1168.6379 1203.7973 1238.9754 1273.4777 1317.6764 1346.7669 1365.6808 1405.6456 1415.7488 1425.9757 1438.5618 1449.6160 1461.5163 1463.8637 1474.1245 1483.9390 1530.2993 1565.5872 1590.3518 1631.4708 2980.5648 2986.8440 3068.7636 3084.2979 3085.7007 3119.5226 3127.6178 3138.1300 3158.9268 3175.8995 3585.4444 3.0050 4.0732 1.1007 3.5944 4.3596 1.0796 3.1113 4.7453 4.1354 3.3769 7.2751 2.9336 5.3419 3.4778 3.1035 3.5071 4.8065 1.1531 5.2624 5.1582 3.3399 1.3306 4.0962 4.7309 1.4760 3.1346 1.3825 2.9441 1.3061 1.7690 1.6922 2.0407 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