Gaussian 09 GINC-KIMIK2070 CBGUSER 000269761 EM64L-G09RevD.01 17-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 157.55599999999998 0 1 AuxInfo=1/0/N:11,5,7,8,6,10,9,3,4,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.2/rA:23ClN2C3C3CCC3C3C3CCHHHHHHHHHHHH/rB:;;s2;s3;s4;s3;s4s7;s2s3;s1s6;s5;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16074.inp" -scrdir="/scratch/" chk=000269761.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 000269761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 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 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 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 11 10 4 9 5 7 9 6 8 11 12 13 10 14 15 8 16 17 18 19 20 21 22 23 1.7959 1.3626 1.3554 1.5014 1.402 1.4109 1.5067 1.4083 1.5284 1.1104 1.1099 1.5236 1.1103 1.1156 1.3958 1.0899 1.0872 1.0965 1.1078 1.1053 1.0966 1.0959 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 7 2 2 6 3 3 3 11 11 12 4 4 4 10 10 14 3 3 8 4 4 7 2 2 3 1 1 1 6 6 19 5 5 5 21 21 22 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 7 9 9 6 8 8 11 12 13 12 13 13 10 14 15 14 15 15 8 16 16 7 17 17 3 18 18 6 19 20 19 20 20 21 22 23 22 23 23 118.3832 121.4859 120.6543 117.8566 116.6131 122.0455 121.3408 111.1649 110.2706 110.4563 109.8379 109.811 105.1313 110.1778 110.5646 110.1053 110.8518 109.8125 105.2243 119.7502 120.2222 120.0275 118.9166 120.502 120.5813 123.0467 115.825 121.1283 108.5898 107.6051 107.4527 111.6884 112.4471 108.8559 111.5107 111.2184 111.5428 107.6123 107.1684 107.5693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 4 4 7 7 7 9 9 9 5 5 9 9 5 5 7 7 2 2 2 8 8 8 2 2 6 6 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 3 3 16 16 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 4 4 9 9 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 8 8 8 8 6 8 3 18 11 12 13 11 12 13 8 16 8 16 2 18 2 18 10 14 15 10 14 15 7 17 7 17 21 22 23 21 22 23 21 22 23 1 19 20 1 19 20 1 19 20 4 17 4 17 -179.9988 -0.2698 -0.0209 179.9581 93.0181 -144.9139 -29.1439 -86.3146 35.7534 151.5234 -179.6489 0.2903 -0.2982 179.641 179.6599 -0.318 0.3036 -179.6743 89.5832 -147.5351 -31.686 -90.1479 32.7338 148.5829 0.2662 -179.8143 179.9826 -0.098 -59.8728 -179.9983 59.909 177.8083 57.6828 -62.4098 62.6627 -57.4628 -177.5554 175.8803 -65.6182 57.1085 53.1671 171.6686 -65.6047 -62.6761 55.8255 178.5522 0.0301 -179.8893 -179.9093 0.1713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 4465 NPrTT= 22002 LenC2= 4106 LenP2D= 14044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.37D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00390 0.00458 0.00693 0.01467 0.01677 0.01986 0.02060 0.02078 0.02114 0.02232 0.02391 0.04179 0.04320 0.04623 0.05462 0.05527 0.05553 0.05570 0.05757 0.09102 0.09359 0.12643 0.12825 0.14124 0.15887 0.15995 0.16001 0.16002 0.16010 0.16035 0.16110 0.18188 0.21925 0.22258 0.22370 0.23294 0.23568 0.24973 0.25064 0.26271 0.29569 0.30378 0.31982 0.32203 0.32523 0.32570 0.32606 0.32720 0.33080 0.33578 0.34045 0.34076 0.34134 0.34328 0.34864 0.35210 0.40991 0.43517 0.44510 0.45656 0.51632 0.52914 RFO step: Lambda=-3.76753922D-07. 1 2 3 0.00142604 0.00000150 0.00000000 0.00000113 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.57952 2.59240 2.57412 2.87045 2.67887 2.68274 2.87649 2.67795 2.93412 2.09116 2.09224 2.90076 2.08615 2.08944 2.66782 2.07266 2.06914 2.07499 2.07586 2.07934 2.08852 2.08831 2.08787 2.06317 2.13035 2.11812 2.03432 2.02843 2.12119 2.13357 1.96028 1.91388 1.91618 1.90478 1.90343 1.86268 1.92719 1.92867 1.90802 1.92213 1.89572 1.88118 2.09305 2.09379 2.09634 2.08303 2.09233 2.10781 2.17161 2.01764 2.09392 1.92171 1.85208 1.83747 1.94333 1.96729 1.93548 1.93712 1.93413 1.93570 1.88702 1.87963 1.88824 3.13896 0.00049 0.00039 -3.13413 1.41022 -2.75193 -0.71071 -1.70017 0.42087 2.46209 -3.10792 0.03843 0.00388 -3.13295 3.10945 -0.03951 -0.00258 3.13165 1.03913 -3.11314 -1.04548 -2.10561 0.02530 2.09296 0.00091 3.13601 -3.13737 -0.00227 -1.03772 -3.13467 1.05096 3.11923 1.02229 -1.07526 1.09048 -1.00647 -3.10402 -3.09955 -1.05028 1.13768 1.04888 3.09814 -0.99708 -1.00751 1.04175 -3.05347 -0.00317 -3.13821 3.13365 -0.00138 -0.00003 -0.00010 0.00007 -0.00003 0.00010 -0.00006 -0.00006 0.00004 0.00008 -0.00002 -0.00001 0.00004 -0.00007 -0.00005 -0.00004 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00012 0.00006 0.00006 0.00005 -0.00001 -0.00001 -0.00003 -0.00002 0.00003 -0.00014 0.00004 0.00008 0.00002 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00005 -0.00002 0.00002 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00008 -0.00001 -0.00006 0.00006 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00004 0.00001 0.00005 -0.00001 -0.00004 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00012 -0.00006 0.00002 0.00002 0.00009 0.00002 -0.00014 0.00007 0.00009 -0.00002 -0.00003 0.00001 -0.00007 -0.00012 -0.00001 0.00002 0.00003 0.00002 0.00007 0.00001 0.00000 0.00002 0.00001 -0.00012 0.00002 -0.00002 0.00000 -0.00017 0.00011 0.00006 0.00005 -0.00005 -0.00010 -0.00007 -0.00004 0.00022 -0.00040 0.00016 -0.00001 -0.00014 -0.00018 0.00058 -0.00005 0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00008 -0.00006 -0.00001 0.00006 -0.00012 0.00006 0.00000 -0.00011 0.00011 -0.00003 -0.00013 -0.00001 0.00007 0.00005 0.00006 0.00047 -0.00016 0.00051 -0.00071 0.00118 0.00109 0.00127 0.00119 0.00110 0.00127 0.00029 0.00025 0.00029 0.00024 -0.00057 0.00069 -0.00057 0.00070 0.00326 0.00292 0.00373 0.00390 0.00356 0.00437 -0.00008 -0.00005 -0.00075 -0.00071 -0.00011 -0.00010 -0.00008 -0.00003 -0.00001 0.00000 -0.00023 -0.00022 -0.00021 -0.00021 -0.00032 -0.00026 -0.00006 -0.00017 -0.00010 -0.00057 -0.00068 -0.00062 0.00001 -0.00003 0.00006 0.00002 -0.00015 -0.00011 0.00018 -0.00005 0.00020 -0.00018 0.00004 0.00007 0.00023 -0.00004 -0.00003 0.00027 -0.00016 -0.00010 -0.00009 -0.00002 -0.00003 0.00001 0.00003 0.00004 -0.00005 -0.00003 -0.00007 0.00002 -0.00006 0.00002 0.00005 -0.00012 0.00004 0.00008 0.00015 -0.00010 0.00007 -0.00025 -0.00009 0.00023 -0.00045 -0.00010 0.00040 -0.00023 -0.00025 0.00066 -0.00002 -0.00002 0.00004 -0.00003 -0.00018 0.00021 -0.00006 0.00001 0.00004 -0.00001 -0.00018 -0.00005 -0.00001 0.00000 0.00023 0.00010 -0.00031 -0.00013 0.00008 0.00011 0.00016 -0.00060 0.00084 -0.00091 0.00064 -0.00281 -0.00310 -0.00284 -0.00340 -0.00368 -0.00343 -0.00102 -0.00066 -0.00047 -0.00010 0.00127 -0.00034 0.00072 -0.00090 -0.00009 -0.00075 0.00024 -0.00155 -0.00221 -0.00122 -0.00064 -0.00097 0.00090 0.00057 -0.00033 -0.00030 -0.00021 -0.00013 -0.00010 -0.00001 -0.00022 -0.00018 -0.00010 0.00010 -0.00014 0.00016 0.00067 0.00044 0.00074 0.00016 -0.00008 0.00022 0.00045 0.00078 0.00008 0.00042 -0.00027 -0.00017 0.00020 -0.00003 0.00029 -0.00016 -0.00009 0.00014 0.00032 -0.00006 -0.00006 0.00028 -0.00023 -0.00022 -0.00009 0.00000 0.00000 0.00003 0.00010 0.00004 -0.00005 -0.00001 -0.00006 -0.00010 -0.00004 0.00000 0.00005 -0.00029 0.00015 0.00014 0.00019 -0.00015 -0.00003 -0.00031 -0.00013 0.00045 -0.00085 0.00007 0.00039 -0.00037 -0.00043 0.00124 -0.00007 0.00000 0.00008 -0.00005 -0.00021 0.00025 0.00002 -0.00004 0.00002 0.00005 -0.00030 0.00001 -0.00002 -0.00011 0.00035 0.00007 -0.00044 -0.00014 0.00015 0.00016 0.00023 -0.00013 0.00068 -0.00040 -0.00007 -0.00163 -0.00201 -0.00157 -0.00221 -0.00259 -0.00215 -0.00073 -0.00041 -0.00018 0.00014 0.00070 0.00035 0.00015 -0.00020 0.00317 0.00217 0.00397 0.00234 0.00135 0.00315 -0.00072 -0.00101 0.00014 -0.00015 -0.00045 -0.00039 -0.00030 -0.00016 -0.00011 -0.00001 -0.00045 -0.00040 -0.00030 -0.00012 -0.00046 -0.00010 0.00062 0.00027 0.00063 -0.00042 -0.00076 -0.00040 0.00046 0.00075 0.00014 0.00044 3.57924 2.59222 2.57432 2.87042 2.67917 2.68258 2.87640 2.67809 2.93444 2.09109 2.09218 2.90104 2.08593 2.08922 2.66773 2.07266 2.06914 2.07502 2.07596 2.07938 2.08847 2.08830 2.08781 2.06307 2.13032 2.11812 2.03437 2.02813 2.12134 2.13370 1.96047 1.91373 1.91615 1.90447 1.90330 1.86312 1.92634 1.92873 1.90841 1.92175 1.89529 1.88242 2.09297 2.09379 2.09641 2.08298 2.09213 2.10806 2.17163 2.01759 2.09394 1.92176 1.85178 1.83748 1.94332 1.96717 1.93582 1.93719 1.93370 1.93556 1.88717 1.87978 1.88847 3.13883 0.00118 -0.00001 -3.13420 1.40859 -2.75394 -0.71228 -1.70238 0.41828 2.45994 -3.10865 0.03802 0.00371 -3.13281 3.11015 -0.03916 -0.00243 3.13146 1.04229 -3.11097 -1.04151 -2.10327 0.02665 2.09611 0.00018 3.13499 -3.13723 -0.00242 -1.03817 -3.13507 1.05066 3.11907 1.02218 -1.07528 1.09003 -1.00687 -3.10432 -3.09967 -1.05074 1.13758 1.04949 3.09841 -0.99645 -1.00793 1.04099 -3.05387 -0.00272 -3.13746 3.13380 -0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000037 0.005856 0.001426 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.747626e-07 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 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 11 10 4 9 5 7 9 6 8 11 12 13 10 14 15 8 16 17 18 19 20 21 22 23 1.8942 1.3718 1.3622 1.519 1.4176 1.4196 1.5222 1.4171 1.5527 1.1066 1.1072 1.535 1.1039 1.1057 1.4117 1.0968 1.0949 1.098 1.0985 1.1003 1.1052 1.1051 1.1049 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 5 7 2 2 6 3 3 3 11 11 12 4 4 4 10 10 14 3 3 8 4 4 7 2 2 3 1 1 1 6 6 19 5 5 5 21 21 22 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 7 9 9 6 8 8 11 12 13 12 13 13 10 14 15 14 15 15 8 16 16 7 17 17 3 18 18 6 19 20 19 20 20 21 22 23 22 23 23 118.2109 122.0602 121.3592 116.5581 116.2202 121.5352 122.2443 112.3156 109.6571 109.7892 109.1359 109.0582 106.7236 110.4197 110.5044 109.3214 110.1297 108.6168 107.7839 119.9227 119.9655 120.1112 119.3486 119.8819 120.7684 124.4241 115.602 119.9727 110.1057 106.1164 105.2792 111.3447 112.7172 110.8946 110.989 110.8177 110.9075 108.1182 107.6947 108.1884 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 4 4 7 7 7 9 9 9 5 5 9 9 5 5 7 7 2 2 2 8 8 8 2 2 6 6 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 3 3 16 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 4 4 9 9 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 8 8 8 6 8 3 18 11 12 13 11 12 13 8 16 8 16 2 18 2 18 10 14 15 10 14 15 7 17 7 17 21 22 23 21 22 23 21 22 23 1 19 20 1 19 20 1 19 20 4 17 4 179.8493 0.0283 0.0224 -179.5724 80.7997 -157.6739 -40.7205 -97.4124 24.114 141.0674 -178.0706 2.2019 0.2225 -179.5049 178.1583 -2.2635 -0.1477 179.4305 59.5377 -178.3699 -59.9018 -120.6427 1.4497 119.9178 0.052 179.6799 -179.7581 -0.1303 -59.4572 -179.6035 60.2158 178.719 58.5726 -61.6081 62.4799 -57.6664 -177.8472 -177.5912 -60.1768 65.1841 60.0962 177.5106 -57.1285 -57.7263 59.6881 -174.9509 -0.1818 -179.8063 179.5452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.55599999999998 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6PZ 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 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|23 H 1S|2S 0.74381 1.22407 0.97366 1.01212 1.08053 0.92064 1.78308 1.80302 1.80259 0.22879 0.22761 0.22759 0.67475 0.92361 0.91858 0.54015 0.97128 0.97276 1.15975 0.83031 0.88847 0.74012 1.00085 1.10471 0.82516 -0.03127 0.19762 0.28296 1.17438 0.81397 0.75932 0.36915 0.91849 0.92119 0.75661 -0.20299 -0.22951 0.20436 1.17441 0.81402 0.76678 0.37151 0.91621 0.88213 0.76504 -0.09860 0.04599 0.21756 1.17423 0.81423 0.72120 0.69035 0.87100 0.93413 0.88376 0.11828 0.21820 0.11005 1.17425 0.81416 0.72461 0.65991 0.86842 0.94868 0.86964 0.10156 0.20391 0.09204 1.17438 0.81401 0.75566 0.53121 0.93423 0.93990 0.74856 0.05986 0.15221 0.23619 1.17435 0.81404 0.75433 0.50678 0.93085 0.93675 0.76590 0.05650 0.14084 0.24387 1.17439 0.81403 0.76261 0.54268 0.87691 0.95766 0.76204 0.21944 0.21290 0.22692 1.17439 0.81414 0.73456 0.75750 0.72169 0.97945 0.92304 0.05327 0.32084 0.14207 1.17423 0.81436 0.72856 0.66855 0.92553 0.92840 0.86400 0.22300 0.23730 0.12268 0.51129 0.27474 0.51229 0.27541 0.50880 0.26273 0.50341 0.24197 0.51833 0.23375 0.51810 0.23542 0.51747 0.22985 0.50740 0.20866 0.51085 0.22133 0.51385 0.26135 0.51480 0.25996 0.51372 0.25702 3.9823 1.8718 0.3922 4.4177 -80.6589 -71.1386 -74.4401 -1.8018 1.6875 -0.8763 -5.2464 4.2739 0.9725 -1.8018 1.6875 -0.8763 188.4631 6.0010 -18.9747 35.1673 -2.0364 -19.6398 25.6951 -2.3399 -5.7685 1.9644 -4094.1429 -327.6883 -296.4172 12.2663 111.7319 4.1089 0.8416 45.8245 6.6066 -671.0452 -685.4509 -107.7951 1.5089 12.0293 3.2347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.55599999999998 AuxInfo=1/0/N:11,5,7,8,6,10,9,3,4,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.2/rA:23ClN2C3C3CCC3C3C3CCHHHHHHHHHHHH/rB:;;s2;s3;s4;s3;s4s7;s2s3;s1s6;s5;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.730967 0.000000 6.897226 2.461157 0.000000 4.201519 1.371836 2.813460 0.000000 8.370514 3.839240 1.518978 4.331290 0.000000 2.818382 2.458488 4.334486 1.522176 5.851259 0.000000 6.521312 2.827204 1.417599 2.441784 2.569605 3.856607 0.000000 5.247317 2.433862 2.449335 1.417108 3.857018 2.574288 1.411749 0.000000 6.057467 1.362166 1.419646 2.346091 2.562633 3.716284 2.413415 2.756948 0.000000 1.894198 2.980772 5.059814 2.510723 6.510141 1.535018 4.779756 3.630580 4.248361 0.000000 8.873596 4.667925 2.551300 5.109243 1.552668 6.581541 3.337686 4.580811 3.476972 6.981930 0.000000 8.723513 4.030261 2.159332 4.801658 1.106593 6.279840 3.440170 4.592403 2.677013 6.888216 2.182153 0.000000 9.012717 4.561600 2.161452 4.849007 1.107168 6.355402 2.763040 4.135681 3.383836 7.195415 2.181570 1.776365 0.000000 2.997455 3.384205 4.861776 2.170928 6.366650 1.103945 4.076000 2.670159 4.513304 2.177461 7.057338 6.926952 6.740311 0.000000 2.952742 2.745176 4.798693 2.157148 6.285942 1.105685 4.467477 3.280839 4.030314 2.159276 7.195094 6.570685 6.753519 1.785176 0.000000 7.388411 3.923964 2.183065 3.439060 2.792469 4.749428 1.096804 2.179364 3.418963 5.704140 3.374612 3.805930 2.620206 4.780961 5.387274 0.000000 5.270115 3.416366 3.447274 2.180183 4.750619 2.795269 2.184828 1.094940 3.851489 3.904364 5.381670 5.567316 4.877142 2.432964 3.546750 2.522142 0.000000 6.641200 2.086583 2.186005 3.318424 2.780637 4.545042 3.419840 3.854247 1.098038 4.890477 3.619081 2.464859 3.705733 5.443897 4.727141 4.345699 4.948352 0.000000 2.439238 2.703857 4.982943 2.776844 6.348893 2.188714 5.014806 4.072282 3.931556 1.098498 6.822849 6.567233 7.142496 3.098119 2.509331 6.029866 4.584230 4.350409 0.000000 2.428422 3.406495 5.108218 2.838135 6.494692 2.207167 4.728779 3.649799 4.487685 1.100340 6.737962 6.990633 7.196707 2.537227 3.097830 5.551719 3.827556 5.180772 1.810974 0.000000 8.771933 4.923307 2.818302 5.079944 2.204890 6.498290 3.121686 4.325656 3.916866 6.912284 1.105195 3.107530 2.549187 6.818906 7.230776 2.914332 4.951236 4.309748 6.913986 6.538485 0.000000 9.965253 5.677453 3.507981 6.173741 2.202632 7.660248 4.312027 5.617434 4.418883 8.071949 1.105085 2.522182 2.515500 8.137262 8.236249 4.207039 6.390920 4.401906 7.875303 7.833090 1.789493 0.000000 8.485997 4.442952 2.822793 5.045201 2.203601 6.435449 3.744390 4.775804 3.330177 6.603310 1.104856 2.542986 3.106131 7.015695 7.069729 4.023912 5.644954 3.304314 6.327584 6.323806 1.784502 1.790012 0.000000 3.0588974 0.3249021 0.3148279 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= 137 137 137 137 137 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22002 LenC2= 4089 LenP2D= 13943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.26D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 135 135 135 135 135 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -864.139442161811 -864.201056536997 -0.061614375185 -864.317021312530 -0.115964775534 -864.318088820180 -0.001067507650 -864.324668474364 -0.006579654184 -864.325053593967 -0.000385119603 -864.325079587215 -0.000025993248 -864.325084064536 -0.000004477321 -864.325089692223 -0.000005627687 -864.325089931902 -0.000000239679 -864.325089849679 0.000000082222 -864.325090001682 -0.000000152002 -864.325090007166 -0.000000005484 -864.325090007348 -0.000000000182 -864.325090007369 -0.000000000021 -864.325090007366 0.000000000003 -864.325090007 16 8.613402658735e+02 -3.307933411149e+03 9.444114351743e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56674776e+00 7.36433390e-01 1.54304254e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.036776262 0.000829409 0.000846004 -0.003863844 -0.007869438 -0.000057454 0.007632513 -0.005130132 -0.004446306 -0.003522329 -0.001706121 -0.004555585 0.008350255 0.000421450 -0.010234478 -0.001517743 -0.002495354 -0.014699897 0.002501228 0.006326541 0.001650731 -0.004596714 0.002008253 0.001109395 -0.001794358 -0.000433807 0.000871716 0.023976457 -0.003389294 0.009297000 0.005067239 -0.001125574 0.006643237 -0.001353629 -0.000036118 0.002206639 -0.001612447 -0.000267656 0.001716436 0.000789076 0.000191144 0.005417802 0.003720434 0.003157052 0.006462559 0.003216679 0.003376251 -0.000290640 -0.003746461 0.004064715 -0.000580167 0.001251821 -0.000108135 -0.000628170 0.000465902 0.003675517 -0.002955780 0.000102359 -0.001066796 -0.002227785 -0.002225901 0.004619711 0.002611630 0.006395340 -0.000277831 0.000460878 -0.002459613 -0.004763787 0.001382233 0.036776262 0.006691996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -864.331338993236 -864.331565744055 -0.000226750819 -864.331565106392 0.000000637663 -864.331566389474 -0.000001283082 -864.331669219173 -0.000102829699 -864.331669312650 -0.000000093477 -864.331669296302 0.000000016348 -864.331669452163 -0.000000155861 -864.331669463491 -0.000000011327 -864.331669463930 -0.000000000440 -864.331669463939 -0.000000000009 -864.331669463942 -0.000000000003 -864.331669464 12 8.609254942275e+02 -3.289625654259e+03 9.355417981153e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -100.675851 -14.002912 -9.952309 -9.948627 -9.939719 -9.929784 -9.928333 -9.922890 -9.914031 -9.911280 -9.897314 -9.154582 -6.980175 -6.966815 -6.966612 -0.871730 -0.765634 -0.752003 -0.722657 -0.693415 -0.651613 -0.588709 -0.581643 -0.553789 -0.532884 -0.462398 -0.453711 -0.420723 -0.417401 -0.396563 -0.388903 -0.386604 -0.367153 -0.360085 -0.349031 -0.335208 -0.324990 -0.321005 -0.313983 -0.307327 -0.262030 -0.246031 -0.241945 -0.231919 -0.207461 -0.068724 -0.055489 -0.010672 0.068832 0.085950 0.088592 0.097749 0.102674 0.111956 0.128913 0.139992 0.144302 0.149101 0.162257 0.163721 0.166546 0.177575 0.183074 0.186986 0.195429 0.216807 0.222828 0.232089 0.243688 0.255573 0.259330 0.265922 0.280494 0.297382 0.309961 0.311519 0.322237 0.343627 0.347633 0.360990 0.372055 0.380957 0.391829 0.398469 0.405843 0.412049 0.428237 0.436882 0.450884 0.460363 0.491747 0.518362 0.531151 0.561891 0.586577 0.616092 0.627526 0.653405 0.664826 0.680707 0.714675 0.740315 0.741218 0.747617 0.845942 0.867174 0.884327 0.900391 0.948431 0.952518 0.979740 1.008908 1.019830 1.026235 1.066191 1.075551 1.089716 1.097990 1.108776 1.113552 1.167985 1.180004 1.227577 1.329206 1.376357 1.402483 1.479616 5.914940 5.917466 5.934817 8.689243 22.338090 22.470713 22.527748 22.569118 22.582478 22.633220 22.653974 22.656364 22.741251 31.542762 217.566608 137.017132 22.045802 15.955972 15.958389 15.954445 15.955233 15.954824 15.954393 15.957622 15.956076 15.957807 21.398258 20.479858 20.497245 20.497542 1.811441 2.050768 1.729928 1.816012 1.679073 1.823566 1.654388 1.519334 1.531562 1.439548 1.189374 1.175623 1.269154 1.042529 1.138291 1.125365 1.319161 1.292769 1.261036 1.385353 1.260744 1.572778 1.183089 1.270764 1.315274 1.290473 2.225423 2.285418 1.374541 1.889374 1.600134 1.575741 2.411472 1.730553 1.107243 1.143601 1.000302 1.076220 1.041417 1.135906 1.285431 1.261775 1.290928 1.093295 1.085425 1.268104 1.277843 1.221245 1.281482 1.293808 1.057825 1.357643 1.112575 1.186212 1.212797 1.320378 1.198432 1.816306 1.424192 1.574850 1.440138 1.555645 1.605849 1.624485 2.057862 1.712615 2.151306 2.047657 2.219254 1.992128 2.354512 2.332886 1.917624 2.081616 1.776486 1.861885 2.029591 2.014808 2.537107 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-1.26806 -0.01870 -0.76062 0.13818 -0.66699 -0.61240 0.14750 0.11588 -0.86293 0.41085 0.63049 -0.00714 -0.18424 0.24681 0.27514 0.01245 -0.01654 0.00864 -0.21509 0.05779 0.29628 0.41386 0.17187 0.62342 -0.07136 -0.01461 0.05875 -0.32472 0.14109 -0.45045 0.46532 -0.71016 0.39557 0.23637 -0.09065 -0.02307 0.09065 -0.18498 0.08570 -0.36351 0.15444 0.11118 0.23646 -0.32836 -0.21143 0.55925 -0.60706 0.74797 -0.08789 0.89559 -0.16815 -0.02745 -0.74917 -0.48788 -0.63303 1.68622 -0.01277 -0.67714 -0.10156 -1.22829 -0.12807 0.32547 -0.15759 0.68997 -0.28521 -0.33627 0.30494 -0.23013 0.00263 0.00102 -0.00167 -0.01831 -0.03493 0.00691 -0.00968 -0.13340 0.06838 0.07509 -0.03842 -0.00899 -0.03803 -0.02279 -0.00371 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|23 H 1S|2S 0.74382 1.22405 0.97391 1.01230 1.08029 0.92777 1.78216 1.80285 1.80254 0.22936 0.22790 0.22793 0.65648 0.91814 0.91408 0.58067 0.98866 0.99038 1.15976 0.83029 0.88622 0.76010 1.01112 1.08637 0.82552 0.01415 0.16740 0.28657 1.17442 0.81401 0.75823 0.39086 0.91074 0.91417 0.75198 -0.18593 -0.23688 0.20815 1.17444 0.81405 0.76741 0.38019 0.91195 0.87433 0.76023 -0.07845 -0.01495 0.21881 1.17425 0.81423 0.72107 0.69509 0.86216 0.93505 0.87828 0.11858 0.21866 0.11384 1.17425 0.81417 0.72699 0.64685 0.86110 0.93257 0.89045 0.09143 0.18284 0.12307 1.17442 0.81404 0.75593 0.53992 0.92791 0.93394 0.74180 0.06542 0.12841 0.23826 1.17439 0.81406 0.75393 0.52445 0.92100 0.93369 0.76207 0.05864 0.15885 0.24701 1.17441 0.81404 0.76320 0.54405 0.87117 0.95772 0.75689 0.22320 0.21754 0.22886 1.17449 0.81412 0.73600 0.76839 0.67190 0.97624 0.92659 0.07544 0.26170 0.17208 1.17427 0.81439 0.72729 0.67916 0.91722 0.92311 0.85644 0.21733 0.23395 0.12835 0.51294 0.27378 0.51235 0.27395 0.51228 0.26098 0.50676 0.24532 0.51509 0.24088 0.51472 0.24542 0.51690 0.23363 0.50838 0.19627 0.51157 0.22670 0.51095 0.26824 0.51093 0.26649 0.51015 0.26413 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 Cl N C C C C C C C C C H H H H H H H H H H H H -0.083292 -0.027510 0.500246 0.191997 -0.531219 -0.443718 -0.320041 -0.348100 -0.551087 -0.576948 -0.671519 0.213280 0.213698 0.226743 0.247919 0.244027 0.239859 0.249471 0.295349 0.261733 0.220814 0.222576 0.225721 0.00000 1.80487347e+00 7.57360841e-01 5.16163690e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5875 1.9250 0.1312 4.9768 -83.3190 -70.4156 -74.5661 -3.3277 1.8984 -1.0493 -7.2187 5.6846 1.5341 -3.3277 1.8984 -1.0493 213.3530 14.9871 -18.9815 38.0352 10.4147 -19.8065 27.6752 0.9924 -7.4982 -0.2259 -4341.1230 -344.1646 -277.6551 -112.1677 104.7048 -80.6954 20.4386 34.9572 29.1034 -707.4005 -711.9294 -111.7979 10.9914 9.2601 -25.3376 0 -864.3316695 7.844E-9 7.535E-5 -5.3669461,4.226348,1.1405981,-2.4740282,1.411451,-0.780129 C01 [X(C9H12Cl1N1)] 1.8048735 0.7573608 0.0516164 @ 0.000030896 -0.000019115 0.000003491 -0.000177742 0.000052770 -0.000047250 0.000000005 -0.000151226 0.000014847 0.000023145 -0.000053141 0.000160332 -0.000022597 0.000005313 -0.000151956 -0.000041912 0.000113188 -0.000356279 -0.000066750 0.000100054 0.000023976 0.000094032 0.000061738 -0.000000391 0.000124335 0.000044319 -0.000048140 0.000082577 -0.000004712 0.000079530 0.000037209 0.000034172 0.000155277 -0.000019992 -0.000007898 0.000062436 -0.000015602 0.000004817 0.000014926 0.000049718 -0.000053287 0.000094919 0.000002658 -0.000072178 0.000106060 -0.000002671 -0.000003573 0.000006535 -0.000025085 -0.000023400 -0.000029283 -0.000005090 -0.000007559 0.000021192 -0.000035330 -0.000061035 -0.000029213 -0.000025609 0.000035231 0.000002218 0.000003960 -0.000014010 -0.000012345 -0.000005871 0.000002667 -0.000039813 -0.000004284 0.000016863 -0.000031070 157.55599999999998 AuxInfo=1/0/N:11,5,7,8,6,10,9,3,4,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.2/rA:23ClN2C3C3CCC3C3C3CCHHHHHHHHHHHH/rB:;;s2;s3;s4;s3;s4s7;s2s3;s1s6;s5;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000269761 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 157.55599999999998 0 1 AuxInfo=1/0/N:11,5,7,8,6,10,9,3,4,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.2/rA:23ClN2C3C3CCC3C3C3CCHHHHHHHHHHHH/rB:;;s2;s3;s4;s3;s4s7;s2s3;s1s6;s5;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21197.inp" -scrdir="/scratch/" chk=000269761-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 000269761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 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 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| 0.000371 0.000082 0.061823 0.019539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.505851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 628.8267065024 142 324 142 45 45 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 23 23 23 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 0 157.55599999999998 AuxInfo=1/0/N:11,5,7,8,6,10,9,3,4,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.2/rA:23ClN2C3C3CCC3C3C3CCHHHHHHHHHHHH/rB:;;s2;s3;s4;s3;s4s7;s2s3;s1s6;s5;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.730966 0.000000 6.897226 2.461157 0.000000 4.201519 1.371836 2.813459 0.000000 8.370513 3.839240 1.518978 4.331289 0.000000 2.818381 2.458487 4.334486 1.522176 5.851259 0.000000 6.521311 2.827204 1.417600 2.441784 2.569606 3.856606 0.000000 5.247316 2.433862 2.449335 1.417109 3.857018 2.574288 1.411748 0.000000 6.057467 1.362167 1.419647 2.346091 2.562633 3.716284 2.413415 2.756948 0.000000 1.894198 2.980772 5.059814 2.510724 6.510141 1.535018 4.779755 3.630580 4.248361 0.000000 8.873596 4.667925 2.551301 5.109243 1.552669 6.581541 3.337687 4.580812 3.476972 6.981930 0.000000 8.723513 4.030262 2.159332 4.801657 1.106593 6.279840 3.440171 4.592403 2.677014 6.888216 2.182153 0.000000 9.012717 4.561600 2.161451 4.849007 1.107168 6.355402 2.763041 4.135681 3.383835 7.195415 2.181570 1.776364 0.000000 2.997455 3.384205 4.861775 2.170928 6.366649 1.103945 4.075999 2.670159 4.513304 2.177461 7.057338 6.926951 6.740311 0.000000 2.952741 2.745176 4.798693 2.157149 6.285942 1.105685 4.467477 3.280840 4.030314 2.159276 7.195094 6.570685 6.753519 1.785176 0.000000 7.388410 3.923964 2.183064 3.439059 2.792469 4.749428 1.096803 2.179363 3.418963 5.704140 3.374612 3.805930 2.620206 4.780960 5.387274 0.000000 5.270114 3.416366 3.447274 2.180183 4.750619 2.795269 2.184827 1.094940 3.851489 3.904364 5.381671 5.567316 4.877142 2.432963 3.546750 2.522142 0.000000 6.641200 2.086583 2.186006 3.318424 2.780636 4.545042 3.419840 3.854247 1.098038 4.890478 3.619081 2.464859 3.705732 5.443897 4.727141 4.345699 4.948352 0.000000 2.439238 2.703856 4.982943 2.776844 6.348892 2.188714 5.014806 4.072283 3.931556 1.098498 6.822849 6.567233 7.142495 3.098119 2.509331 6.029866 4.584230 4.350409 0.000000 2.428423 3.406494 5.108218 2.838135 6.494692 2.207167 4.728779 3.649799 4.487685 1.100340 6.737962 6.990632 7.196707 2.537227 3.097830 5.551718 3.827555 5.180772 1.810974 0.000000 8.771932 4.923307 2.818301 5.079943 2.204890 6.498290 3.121686 4.325657 3.916866 6.912283 1.105195 3.107529 2.549186 6.818906 7.230776 2.914332 4.951236 4.309747 6.913986 6.538485 0.000000 9.965252 5.677453 3.507981 6.173740 2.202633 7.660247 4.312027 5.617434 4.418883 8.071949 1.105084 2.522182 2.515500 8.137261 8.236249 4.207039 6.390920 4.401905 7.875303 7.833090 1.789493 0.000000 8.485997 4.442952 2.822794 5.045201 2.203601 6.435449 3.744390 4.775805 3.330178 6.603310 1.104855 2.542987 3.106131 7.015695 7.069729 4.023912 5.644955 3.304314 6.327584 6.323806 1.784502 1.790012 0.000000 C9H12ClN 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 0 157.55599999999998 AuxInfo=1/0/N:11,5,7,8,6,10,9,3,4,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.2/rA:23ClN2C3C3CCC3C3C3CCHHHHHHHHHHHH/rB:;;s2;s3;s4;s3;s4s7;s2s3;s1s6;s5;s5;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.0588968 0.3249021 0.3148279 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= 4465 NPrTT= 22002 LenC2= 4089 LenP2D= 13943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.26D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 135 135 135 135 135 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -864.155100929845 -864.211856275775 -0.056755345930 -864.322954543990 -0.111098268216 -864.325541172554 -0.002586628564 -864.331333399490 -0.005792226935 -864.331514753838 -0.000181354349 -864.331544531853 -0.000029778015 -864.331549035617 -0.000004503764 -864.331643794305 -0.000094758688 -864.331643847565 -0.000000053260 -864.331643858194 -0.000000010629 -864.331643945017 -0.000000086823 -864.331643951612 -0.000000006595 -864.331643952030 -0.000000000417 -864.331643952037 -0.000000000007 -864.331643952054 -0.000000000017 -864.331643952057 -0.000000000004 -864.331643952 17 8.609255135586e+02 -3.289625741006e+03 9.355418769935e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015673. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.06D-15 1.39D-09 XBig12= 2.51D+02 8.33D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.06D-15 1.39D-09 XBig12= 6.62D+01 1.70D+00. 69 vectors produced by pass 2 Test12= 6.06D-15 1.39D-09 XBig12= 1.72D-01 4.79D-02. 69 vectors produced by pass 3 Test12= 6.06D-15 1.39D-09 XBig12= 6.01D-05 1.61D-03. 38 vectors produced by pass 4 Test12= 6.06D-15 1.39D-09 XBig12= 1.29D-08 1.30D-05. 5 vectors produced by pass 5 Test12= 6.06D-15 1.39D-09 XBig12= 6.58D-13 8.93D-08. 1 vectors produced by pass 6 Test12= 6.06D-15 1.39D-09 XBig12= 2.32D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 320 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.082 -4.753 96.858 3.959 8.139 70.792 267.575 -6.721 191.815 8.378 30.729 112.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT687.200S 2018-03-17T21:43:49.000+01:00 -100.67586 -14.00291 -9.95230 -9.94863 -9.93971 -9.92979 -9.92833 -9.92288 -9.91403 -9.91128 -9.89731 -9.15459 -6.98018 -6.96682 -6.96662 -0.87172 -0.76563 -0.75200 -0.72265 -0.69341 -0.65161 -0.58871 -0.58164 -0.55379 -0.53288 -0.46239 -0.45371 -0.42072 -0.41740 -0.39656 -0.38890 -0.38660 -0.36715 -0.36008 -0.34903 -0.33521 -0.32499 -0.32100 -0.31398 -0.30733 -0.26203 -0.24603 -0.24195 -0.23192 -0.20746 -0.06872 -0.05549 -0.01067 0.06883 0.08595 0.08860 0.09775 0.10270 0.11196 0.12892 0.13999 0.14431 0.14910 0.16226 0.16372 0.16655 0.17758 0.18308 0.18699 0.19543 0.21682 0.22285 0.23209 0.24370 0.25557 0.25934 0.26592 0.28049 0.29741 0.30996 0.31151 0.32225 0.34365 0.34763 0.36098 0.37208 0.38097 0.39184 0.39848 0.40584 0.41205 0.42826 0.43690 0.45089 0.46035 0.49175 0.51831 0.53115 0.56191 0.58658 0.61610 0.62752 0.65343 0.66483 0.68071 0.71465 0.74032 0.74119 0.74755 0.84593 0.86717 0.88432 0.90039 0.94843 0.95252 0.97974 1.00890 1.01983 1.02623 1.06619 1.07556 1.08972 1.09800 1.10877 1.11356 1.16801 1.18000 1.22759 1.32921 1.37636 1.40249 1.47965 5.91494 5.91747 5.93480 8.68923 22.33809 22.47071 22.52775 22.56912 22.58248 22.63322 22.65397 22.65637 22.74126 31.54277 217.56660 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 Cl N C C C C C C C C C H H H H H H H H H H H H -0.083306 -0.027567 0.500092 0.192022 -0.531205 -0.443616 -0.319951 -0.348116 -0.550994 -0.576980 -0.671505 0.213286 0.213713 0.226723 0.247884 0.243993 0.239861 0.249453 0.295362 0.261740 0.220820 0.222572 0.225720 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N C C C C C C C C C -0.083306 -0.027567 0.500092 0.192022 -0.104206 0.030991 -0.075957 -0.108255 -0.301542 -0.019878 -0.002392 0.00000 1.83327213e+00 6.04603357e-01 3.28100096e-01 1.68082246e+02 -4.75307563e+00 9.68579785e+01 3.95856641e+00 8.13869274e+00 7.07920512e+01 -5.9793 0.0015 0.0021 0.0032 1.6131 7.9557 24.9928 35.4790 62.3058 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 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 24.7641 35.4453 62.3017 70.1226 134.6734 209.5706 215.7626 238.1198 300.4089 381.3058 396.7815 423.1638 479.8994 569.5382 634.9380 670.1092 723.2148 775.6728 784.8608 791.1379 827.8726 856.7734 934.6405 965.0959 975.9980 987.0954 1009.3672 1049.2434 1055.4310 1064.7319 1111.8198 1145.5680 1218.6592 1229.5961 1241.9488 1252.7060 1265.6675 1301.2584 1310.6324 1315.1756 1336.3148 1382.8882 1389.8720 1455.1654 1463.5503 1469.5876 1473.9492 1476.4248 1489.3578 1557.7004 1591.8662 2981.7714 2988.2354 3010.3962 3039.7643 3062.6042 3074.2941 3081.7947 3085.3168 3110.1907 3123.4924 3151.9009 3154.4988 3.2371 3.2580 3.2440 3.2112 4.0210 1.2277 4.9072 4.6938 2.0156 2.6256 3.2020 4.2889 3.8069 3.3543 7.7121 5.0412 3.4280 1.4665 1.1810 2.4033 3.0897 1.7697 1.4050 2.4232 1.4200 1.5523 2.6156 2.5212 2.0021 2.0349 1.1863 1.2115 3.2635 1.5455 1.3163 1.3242 1.4190 1.3871 3.3513 1.5157 1.5923 2.1424 1.1950 1.0862 1.2670 1.4694 1.0691 1.2817 1.1073 5.6446 6.2939 1.0348 1.0602 1.0604 1.1015 1.0586 1.1004 1.1002 1.1012 1.0915 1.0891 1.0980 1.1100 0.0012 0.0024 0.0074 0.0093 0.0430 0.0318 0.1346 0.1568 0.1072 0.2249 0.2970 0.4525 0.5166 0.6411 1.8318 1.3338 1.0564 0.5198 0.4286 0.8862 1.2476 0.7654 0.7231 1.3298 0.7970 0.8911 1.5701 1.6353 1.3140 1.3592 0.8640 0.9368 2.8556 1.3767 1.1962 1.2244 1.3393 1.3839 3.3918 1.5447 1.6752 2.4139 1.3601 1.3552 1.5990 1.8697 1.3685 1.6462 1.4472 8.0697 9.3968 5.4207 5.5780 5.6618 5.9968 5.8503 6.1277 6.1564 6.1760 6.2206 6.2605 6.4268 6.5079 0.4550 0.6564 0.1899 2.2650 2.0688 0.1265 0.5145 4.7235 1.6360 1.9709 1.0898 5.6295 8.5983 16.7539 1.5432 56.7049 2.3702 4.0801 1.8944 7.8286 9.1977 23.6412 3.3916 6.6355 0.4317 4.2536 4.5338 9.3222 3.0825 15.9560 1.6311 5.4758 1.9649 5.9286 2.1708 3.5388 1.5815 3.1796 10.4633 0.9353 8.2448 19.8673 9.3306 2.0133 33.4795 15.0044 16.9181 19.0081 19.4638 15.2779 6.2164 35.0264 34.9485 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