Gaussian 09 GINC-KIMIK2028 CBGUSER 000039253 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 427.75239999999985 0 1 AuxInfo=1/0/N:12,18,9,14,16,20,10,11,17,19,13,15,3,5,8,1,6,7,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s9;s2s10;s3s10;s4s11;s5s12;s6s13;s14;s7s15s16;s8s17s18;s12;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17384.inp" -scrdir="/scratch/" chk=000039253.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000039253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 12 13 14 15 16 17 18 18 11 13 14 15 16 17 19 20 10 11 12 13 14 15 16 21 17 18 19 19 20 20 22 1.7419 1.7431 1.7315 1.7426 1.7309 1.7407 1.7409 1.7312 1.452 1.3949 1.3949 1.3973 1.3971 1.3948 1.3949 1.0889 1.3948 1.3947 1.3947 1.3949 1.3949 1.395 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 9 9 13 1 1 9 9 9 16 2 2 10 3 3 10 4 4 11 5 5 12 6 6 13 14 14 20 7 7 15 8 8 17 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 12 13 14 14 9 15 15 16 21 21 10 17 17 10 18 18 11 19 19 12 19 19 13 20 20 20 22 22 15 16 16 17 18 18 122.2952 117.7106 119.9942 120.6016 119.726 119.6722 119.2155 120.7799 120.0046 119.9999 120.1007 119.8994 119.4748 120.3655 120.1597 122.1768 117.6519 120.1713 119.9472 120.052 120.0008 117.2843 122.7193 119.9964 120.4651 119.5321 120.0025 119.9967 119.9662 120.0371 120.5426 119.4534 120.004 122.707 117.2953 119.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 1 1 9 9 9 9 21 21 2 2 10 10 3 3 10 10 4 4 11 11 5 5 12 12 6 6 13 13 14 14 22 22 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 14 13 14 1 15 1 15 16 21 16 21 2 17 2 17 3 18 3 18 4 19 4 19 5 19 5 19 6 20 6 20 20 22 20 22 7 16 7 16 7 15 7 15 8 18 8 18 8 17 8 17 -90.2113 89.9446 89.8526 -89.9916 0.0125 -179.9445 179.9472 -0.0098 179.9517 -0.0623 0.014 -180.0 0.0916 -179.859 179.9359 -0.0148 -0.1075 179.8545 -179.9531 0.0089 0.0498 -179.9547 -179.9939 0.0016 179.9507 -0.0101 -0.0354 -179.9961 0.2367 -179.9428 -179.813 0.0074 179.968 -0.0386 0.0043 179.9977 -0.0194 179.9978 179.9851 0.0023 0.0605 -179.9566 -179.981 0.0019 -0.1461 179.828 -179.9682 0.0059 179.9637 -0.0118 -0.0296 179.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 57034 LenC2= 9382 LenP2D= 27527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.93D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01398 0.01893 0.01919 0.02130 0.02141 0.02145 0.02151 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02158 0.15366 0.16000 0.16004 0.23504 0.24181 0.24998 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25008 0.25145 0.25555 0.27767 0.31222 0.31252 0.31396 0.31492 0.32115 0.32405 0.32480 0.34946 0.35015 0.38111 0.42478 0.42595 0.42637 0.42765 0.46070 0.46342 0.46407 0.46479 0.46482 0.46496 0.46705 0.50408 RFO step: Lambda=-6.72069254D-06. 1 2 3 0.00167458 0.00000199 0.00000000 0.00000107 0.00000028 0.00000028 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 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 3.41011 3.41143 3.42156 3.39942 3.41051 3.39746 3.39704 3.40757 2.83044 2.67507 2.66889 2.68206 2.67650 2.67330 2.65624 2.06565 2.67574 2.65630 2.67870 2.67123 2.67264 2.65908 2.06431 2.12377 2.08552 2.07389 2.11835 2.12344 2.04129 2.07691 2.09705 2.10923 2.10459 2.09119 2.08740 2.06665 2.08687 2.12965 2.08673 2.05749 2.13895 2.09848 2.09241 2.09230 2.06691 2.10895 2.10732 2.10868 2.10330 2.07120 2.07455 2.10920 2.09944 2.10065 2.10350 2.07904 2.10949 2.06296 2.11073 -1.57728 1.58004 1.57000 -1.55587 0.00608 -3.13650 -3.14116 -0.00056 3.13626 -0.00637 0.00019 3.14074 0.01861 -3.12831 -3.13799 -0.00173 -0.01837 3.12864 3.13828 0.00210 -0.00013 3.14125 -3.14072 0.00067 -3.14086 0.00007 0.00177 -3.14048 -0.00492 3.13685 -3.14112 0.00065 -3.13763 0.00283 -0.00136 3.13910 -0.00125 3.14100 3.14055 -0.00039 0.00000 3.14094 -3.14091 0.00003 0.00031 -3.14124 -3.14146 0.00017 -3.14139 0.00017 0.00133 -3.14030 -0.00013 0.00000 0.00054 -0.00048 0.00013 -0.00075 -0.00065 0.00008 -0.00074 -0.00008 0.00006 0.00005 -0.00029 -0.00036 -0.00012 -0.00009 -0.00036 -0.00013 -0.00007 -0.00025 -0.00017 0.00001 -0.00012 0.00013 -0.00006 -0.00007 0.00013 0.00009 -0.00022 -0.00001 -0.00013 0.00014 -0.00019 0.00008 0.00010 -0.00001 -0.00016 0.00017 -0.00002 -0.00025 0.00028 -0.00004 0.00004 0.00000 -0.00032 0.00008 0.00024 -0.00005 0.00017 -0.00011 -0.00028 0.00011 0.00016 0.00003 0.00009 -0.00012 0.00013 -0.00030 0.00017 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00104 0.00135 0.00213 0.00058 0.00144 0.00016 0.00029 0.00144 -0.00072 -0.00031 0.00000 -0.00012 -0.00043 -0.00039 -0.00040 -0.00015 -0.00033 -0.00036 -0.00026 -0.00048 -0.00044 -0.00011 -0.00028 -0.00031 0.00040 -0.00008 0.00026 0.00059 -0.00085 -0.00044 0.00001 0.00042 -0.00060 0.00030 0.00030 -0.00053 0.00004 0.00050 -0.00075 -0.00041 0.00116 0.00022 -0.00001 -0.00021 -0.00031 -0.00049 0.00080 0.00033 0.00011 -0.00044 -0.00108 0.00052 0.00056 0.00011 0.00022 -0.00032 -0.00042 -0.00030 0.00072 0.00033 0.00040 0.00016 0.00023 -0.00023 -0.00021 -0.00006 -0.00004 0.00025 0.00009 0.00009 -0.00007 -0.00018 0.00009 -0.00024 0.00004 0.00009 0.00002 0.00015 0.00008 0.00003 0.00002 0.00001 0.00000 -0.00010 -0.00009 0.00006 0.00006 0.00012 0.00017 -0.00015 -0.00010 -0.00020 -0.00010 -0.00014 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 0.00005 0.00008 0.00010 0.00003 0.00005 0.00009 0.00007 -0.00001 -0.00003 -0.00081 -0.00055 0.00090 -0.00183 -0.00010 -0.00250 -0.00224 -0.00028 -0.00149 0.00013 0.00026 0.00030 -0.00032 -0.00056 0.00003 -0.00016 -0.00058 -0.00001 0.00009 -0.00019 -0.00001 0.00018 -0.00017 0.00073 -0.00048 -0.00026 0.00047 0.00015 -0.00060 0.00026 -0.00065 0.00039 -0.00038 0.00013 0.00025 0.00029 -0.00078 0.00049 0.00021 -0.00090 0.00069 -0.00030 0.00022 0.00007 -0.00119 0.00057 0.00062 -0.00044 0.00076 -0.00031 -0.00066 0.00019 0.00047 0.00009 0.00036 -0.00044 0.00074 -0.00113 0.00040 0.00150 0.00067 0.00100 0.00017 -0.00084 -0.00064 -0.00034 -0.00015 0.00050 0.00090 0.00001 0.00041 -0.00087 -0.00181 -0.00007 -0.00101 0.00121 0.00144 0.00040 0.00064 0.00013 0.00031 -0.00007 0.00011 0.00007 0.00016 -0.00033 -0.00023 0.00015 -0.00028 0.00110 0.00067 0.00030 -0.00015 0.00007 -0.00038 0.00012 0.00024 -0.00006 0.00006 0.00002 -0.00011 -0.00007 -0.00020 -0.00028 -0.00034 0.00015 0.00008 -0.00050 -0.00044 -0.00006 0.00000 0.00023 0.00079 0.00304 -0.00125 0.00134 -0.00235 -0.00195 0.00116 -0.00221 -0.00018 0.00026 0.00018 -0.00076 -0.00095 -0.00037 -0.00031 -0.00091 -0.00037 -0.00017 -0.00068 -0.00046 0.00006 -0.00045 0.00042 -0.00008 -0.00034 0.00073 0.00074 -0.00146 -0.00017 -0.00064 0.00081 -0.00098 0.00044 0.00055 -0.00024 -0.00074 0.00098 -0.00054 -0.00131 0.00185 -0.00008 0.00022 -0.00014 -0.00150 0.00008 0.00142 -0.00012 0.00087 -0.00075 -0.00174 0.00071 0.00103 0.00019 0.00057 -0.00077 0.00032 -0.00143 0.00111 0.00183 0.00107 0.00116 0.00040 -0.00107 -0.00085 -0.00041 -0.00019 0.00075 0.00099 0.00010 0.00034 -0.00105 -0.00171 -0.00031 -0.00097 0.00129 0.00147 0.00055 0.00072 0.00016 0.00033 -0.00006 0.00011 -0.00002 0.00007 -0.00026 -0.00017 0.00028 -0.00010 0.00094 0.00057 0.00010 -0.00025 -0.00007 -0.00042 0.00011 0.00023 -0.00006 0.00006 0.00007 -0.00005 -0.00003 -0.00015 -0.00020 -0.00024 0.00017 0.00013 -0.00042 -0.00037 -0.00007 -0.00002 3.41034 3.41222 3.42460 3.39817 3.41185 3.39511 3.39509 3.40873 2.82823 2.67489 2.66915 2.68224 2.67574 2.67235 2.65587 2.06534 2.67483 2.65593 2.67853 2.67056 2.67219 2.65915 2.06387 2.12419 2.08544 2.07354 2.11908 2.12418 2.03983 2.07674 2.09641 2.11004 2.10361 2.09163 2.08795 2.06641 2.08613 2.13063 2.08619 2.05618 2.14081 2.09840 2.09263 2.09216 2.06541 2.10903 2.10874 2.10857 2.10417 2.07044 2.07281 2.10990 2.10047 2.10084 2.10407 2.07827 2.10981 2.06153 2.11185 -1.57545 1.58110 1.57116 -1.55548 0.00501 -3.13736 -3.14157 -0.00074 3.13701 -0.00538 0.00029 3.14108 0.01756 -3.13003 -3.13830 -0.00271 -0.01707 3.13010 3.13883 0.00282 0.00003 3.14159 -3.14079 0.00077 -3.14088 0.00014 0.00151 -3.14065 -0.00465 3.13675 -3.14018 0.00122 -3.13753 0.00258 -0.00143 3.13868 -0.00114 3.14123 3.14049 -0.00033 0.00007 3.14089 -3.14094 -0.00012 0.00011 -3.14149 -3.14129 0.00030 3.14138 -0.00021 0.00127 -3.14032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000752 0.000177 0.005998 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.852968e-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 1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 12 13 14 15 16 17 18 18 11 13 14 15 16 17 19 20 10 11 12 13 14 15 16 21 17 18 19 19 20 20 22 1.8046 1.8052 1.8106 1.7989 1.8048 1.7979 1.7976 1.8032 1.4978 1.4156 1.4123 1.4193 1.4163 1.4146 1.4056 1.0931 1.4159 1.4057 1.4175 1.4136 1.4143 1.4071 1.0924 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 10 10 11 9 9 13 1 1 9 9 9 16 2 2 10 3 3 10 4 4 11 5 5 12 6 6 13 14 14 20 7 7 15 8 8 17 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 12 13 14 14 9 15 15 16 21 21 10 17 17 10 18 18 11 19 19 12 19 19 13 20 20 20 22 22 15 16 16 17 18 18 121.6829 119.4914 118.8249 121.3728 121.6643 116.9572 118.998 120.1519 120.8501 120.5843 119.8164 119.5993 118.4105 119.569 122.0198 119.5608 117.8855 122.553 120.234 119.8861 119.8798 118.4251 120.8341 120.7408 120.8187 120.5104 118.6708 118.8629 120.8481 120.2889 120.3584 120.5214 119.1202 120.8648 118.1991 120.9361 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002 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 11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 1 1 9 9 9 9 21 21 2 2 10 10 3 3 10 10 4 4 11 11 5 5 12 12 6 6 13 13 14 14 22 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 13 14 13 14 1 15 1 15 16 21 16 21 2 17 2 17 3 18 3 18 4 19 4 19 5 19 5 19 6 20 6 20 20 22 20 22 7 16 7 16 7 15 7 15 8 18 8 18 8 17 8 -90.3713 90.5294 89.9543 -89.145 0.3484 -179.7085 -179.9751 -0.032 179.6945 -0.3649 0.0108 179.9514 1.0663 -179.2392 -179.7938 -0.0993 -1.0523 179.2576 179.8105 0.1204 -0.0076 179.9806 -179.9501 0.0381 -179.9578 0.0042 0.1015 -179.9365 -0.2821 179.7282 -179.9732 0.0371 -179.7727 0.1622 -0.0777 179.8572 -0.0715 179.9658 179.9402 -0.0225 0.0001 179.9627 -179.9611 0.0016 0.0178 -179.9799 -179.9924 0.0098 180.0118 0.0096 0.0765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 427.75239999999985 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0.000000 6.418867 5.846652 5.860427 5.586503 0.000000 5.923403 3.227979 6.420873 8.589275 8.478819 0.000000 5.580676 6.594139 6.621253 3.222406 3.251545 9.617665 0.000000 6.641310 5.586783 5.506786 9.642642 9.500452 3.252139 10.790770 0.000000 2.781548 3.073645 3.110483 4.117086 4.093532 5.338350 4.644389 6.147774 0.000000 3.092035 2.776935 2.795474 5.332835 5.270237 4.134396 6.141939 4.650119 1.497807 0.000000 1.804551 3.660403 3.702507 2.792856 4.614532 6.111915 4.111157 7.004893 1.415584 2.544506 0.000000 4.093488 3.654634 3.680134 4.620917 2.765508 6.065179 4.107457 6.943046 1.412318 2.514128 2.434407 0.000000 3.688057 1.805249 4.097048 6.105897 6.028602 2.800997 6.990475 4.110675 2.543856 1.419284 3.438011 3.402014 0.000000 3.697378 4.080683 1.810612 6.108271 6.020307 4.610638 6.985997 4.072341 2.544933 1.416344 3.440955 3.397608 2.417217 0.000000 2.796810 4.609370 4.648092 1.798896 4.116341 7.371058 2.795807 8.397096 2.461483 3.842757 1.414648 2.822025 4.713505 4.713854 0.000000 4.614685 4.595998 4.620942 4.101228 1.804765 7.322771 2.794753 8.335253 2.447560 3.811381 2.810167 1.405619 4.676736 4.671483 2.440831 0.000000 4.655195 2.790441 4.623082 7.381425 7.274912 1.797859 8.389820 2.805079 3.853338 2.479981 4.726604 4.677624 1.415940 2.812780 6.061574 6.013065 0.000000 4.657463 4.622472 2.763128 7.375556 7.260586 4.110966 8.377351 2.762161 3.847736 2.474751 4.721846 4.667747 2.817237 1.405651 6.054007 6.001325 2.454873 0.000000 4.116468 5.018766 5.050108 2.790432 2.805442 7.912469 1.797637 8.993591 2.846759 4.344371 2.451231 2.450541 5.228642 5.225498 1.417505 1.413555 6.616148 6.605452 0.000000 5.057896 4.100493 4.076663 7.926452 7.803921 2.795424 8.988443 1.803208 4.344998 2.847260 5.236729 5.180153 2.434483 2.421861 6.615771 6.560500 1.414302 1.407126 7.191101 0.000000 4.955089 3.823879 3.841167 5.713981 2.875989 5.862350 4.960001 6.631456 2.173642 2.716539 3.427927 1.093094 3.433876 3.428351 3.915086 2.165281 4.526368 4.516668 3.436206 4.965243 0.000000 5.393125 5.714854 2.889600 8.079929 7.957940 4.968848 9.093808 2.883442 4.722327 3.461999 5.533243 5.478488 3.909624 2.178045 6.819337 6.764793 3.443832 1.092388 7.362538 2.173441 5.292218 0.000000 0.2964910 0.0962519 0.0952661 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= 241 244 244 245 245 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 12246 NPrTT= 57034 LenC2= 9253 LenP2D= 27094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.64D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 241 241 241 241 241 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -4137.33684491105 -4137.32419020961 0.012654701443 -4137.46058870166 -0.136398492059 -4137.27067916098 0.189909540680 -4137.59214554402 -0.321466383032 -4137.61227576712 -0.020130223099 -4137.61450373353 -0.002227966415 -4137.61483852841 -0.000334794878 -4137.61487574539 -0.000037216980 -4137.61531682085 -0.000441075456 -4137.61531675908 0.000000061764 -4137.61531679079 -0.000000031710 -4137.61531743672 -0.000000645932 -4137.61531750147 -0.000000064744 -4137.61531750457 -0.000000003100 -4137.61531750471 -0.000000000142 -4137.61531750478 -0.000000000071 -4137.61531750470 0.000000000079 -4137.61531750 18 4.126602952969e+03 -1.521769140202e+04 4.248473130174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644783. IVT= 237282 IEndB= 237282 NGot= 939524096 MDV= 289611734 LenX= 289611734 LenY= 289539469 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.37653134e-01 2.15606831e-01 4.73635623e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 -0.013872318 -0.024933293 -0.006032017 0.012240773 0.006252238 -0.023684139 0.021526841 -0.008029905 0.027178494 0.014960717 -0.021773187 -0.007187593 0.018033399 0.029881693 0.007086001 -0.016850402 0.006779115 -0.023644994 0.028801623 0.001008938 -0.001802789 -0.034386470 -0.000235066 0.001298291 0.008785062 0.007579132 0.000004139 0.000412745 -0.004657941 0.002759505 0.004172594 0.009911055 0.002643236 0.001074629 0.003912180 0.001188295 -0.007250591 -0.003355255 0.014213502 -0.024677630 0.005272317 -0.016474255 -0.004589826 0.001843001 0.000909214 -0.017791421 -0.010506237 -0.001610822 -0.002514911 -0.000246478 0.000588158 -0.002660425 -0.002451788 0.009439041 -0.002585895 0.005012963 0.001539062 0.020722888 -0.002588075 0.008533464 -0.001433177 0.002031748 0.000591253 -0.002118205 -0.000707155 0.002464955 0.034386470 0.012549805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -4137.63650543420 -4137.63656512009 -0.000059685884 -4137.63655376795 0.000011352142 -4137.63657472692 -0.000020958978 -4137.63657503667 -0.000000309742 -4137.63657516875 -0.000000132080 -4137.63657517182 -0.000000003076 -4137.63657517256 -0.000000000742 -4137.63657517278 -0.000000000213 -4137.63657517277 0.000000000011 -4137.63657517 10 4.125095847971e+03 -1.509084692981e+04 4.185927813878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644783. IVT= 237282 IEndB= 237282 NGot= 939524096 MDV= 289611734 LenX= 289611734 LenY= 289539469 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.740338 -100.739276 -100.739168 -100.737715 -100.737281 -100.736972 -100.736416 -100.734223 -10.018459 -10.016250 -10.015640 -10.015366 -10.015075 -10.012352 -10.011377 -10.008776 -9.983449 -9.978605 -9.964959 -9.960415 -9.219170 -9.218056 -9.218011 -9.216621 -9.216056 -9.215771 -9.215247 -9.213106 -7.045503 -7.044611 -7.044373 -7.042711 -7.042606 -7.042349 -7.041535 -7.039427 -7.031180 -7.030235 -7.029931 -7.029916 -7.029179 -7.028986 -7.028608 -7.027977 -7.027969 -7.027664 -7.027206 -7.026972 -7.026684 -7.026415 -7.024983 -7.024310 -0.886506 -0.877551 -0.841337 -0.834817 -0.831706 -0.817591 -0.801376 -0.793781 -0.782132 -0.773321 -0.734116 -0.700454 -0.694310 -0.682594 -0.611006 -0.589761 -0.584914 -0.564632 -0.506858 -0.500871 -0.497132 -0.480085 -0.451421 -0.441535 -0.431176 -0.430111 -0.426449 -0.416549 -0.415266 -0.402545 -0.386617 -0.383059 -0.378901 -0.359000 -0.352790 -0.347460 -0.336260 -0.316266 -0.316162 -0.313294 -0.309734 -0.307764 -0.305534 -0.301697 -0.294953 -0.293278 -0.291926 -0.282321 -0.277146 -0.257516 -0.252267 -0.247934 -0.244121 -0.098802 -0.094566 -0.092580 -0.090858 -0.088374 -0.083747 -0.043664 -0.041487 -0.022999 -0.005529 -0.001649 0.002742 0.043433 0.045266 0.101261 0.119111 0.137483 0.143450 0.166730 0.177235 0.179702 0.199841 0.218596 0.227983 0.235163 0.239219 0.243900 0.270906 0.284135 0.295063 0.296874 0.305009 0.313086 0.318346 0.321890 0.327585 0.329355 0.340418 0.345692 0.347930 0.349641 0.357772 0.368232 0.369857 0.373746 0.381901 0.393267 0.402303 0.411974 0.433564 0.439189 0.448838 0.464377 0.476283 0.481097 0.488353 0.490742 0.499800 0.508640 0.527856 0.540558 0.544279 0.571117 0.592783 0.599968 0.612354 0.615679 0.624691 0.630138 0.632998 0.640525 0.654107 0.657105 0.670437 0.677289 0.693520 0.699664 0.706776 0.717149 0.726181 0.729205 0.742111 0.745375 0.763186 0.768927 0.780290 0.795996 0.817235 0.863592 0.875640 0.889202 0.900447 0.906591 0.909509 0.916224 0.931263 0.956236 0.981610 0.995798 1.018869 1.022021 1.125198 1.135971 1.137155 1.163949 1.185193 1.200006 1.225834 1.235878 1.330808 1.361953 5.809700 5.815742 5.821588 5.823678 5.843853 5.849533 5.849943 5.852441 5.854556 5.864357 5.866372 5.872928 5.875775 5.877892 5.879598 5.880610 5.886404 5.891269 5.896343 5.897501 5.907480 5.923736 5.964589 5.980242 8.640846 8.671443 8.804924 8.826256 8.844497 8.888586 8.924711 8.937362 22.166153 22.361943 22.491317 22.509492 22.523192 22.561388 22.618541 22.625052 22.634083 22.637785 22.746208 22.754258 217.524584 217.563064 217.712022 217.733708 217.758704 217.806148 217.842482 217.853105 137.016807 137.016833 137.016847 137.016827 137.016836 137.016824 137.016815 137.016842 15.955098 15.955713 15.955258 15.955460 15.955348 15.955118 15.954895 15.955520 15.953460 15.953729 15.953535 15.953388 21.398421 21.398451 21.398350 21.398302 21.398463 21.398426 21.398430 21.398297 20.478627 20.478421 20.478539 20.478837 20.478408 20.478357 20.478688 20.478547 20.497848 20.498510 20.497956 20.498148 20.498426 20.498815 20.497748 20.498074 20.498083 20.498074 20.497926 20.498823 20.498785 20.498392 20.497965 20.498339 1.799861 1.909810 2.317963 2.429399 2.471011 2.576897 2.946036 3.037053 2.590507 2.616886 2.213933 2.258342 2.362833 2.376361 1.938457 1.850746 1.926640 1.990393 1.675590 1.382669 1.424839 1.922683 2.239297 2.042826 1.896896 2.073294 2.103615 1.173412 1.175308 2.119396 1.996113 1.921952 1.977588 1.623816 1.686732 1.773933 1.785691 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97513 1.00934 1.09640 0.92461 1.79846 1.78707 1.80154 0.22730 0.22838 0.22742 0.87286 0.72561 0.90764 0.83397 0.64628 0.93238 0.74385 1.22398 0.97517 1.00931 1.09732 0.92586 1.79955 1.80111 1.78634 0.22717 0.22745 0.22845 0.88730 0.90208 0.71633 0.85180 0.92559 0.63212 0.74385 1.22399 0.97500 1.00962 1.09400 0.93042 1.79726 1.80129 1.78863 0.22742 0.22754 0.22828 0.85685 0.90338 0.74519 0.83066 0.93492 0.67821 0.74386 1.22398 0.97514 1.00940 1.09883 0.91739 1.79773 1.78840 1.80084 0.22735 0.22830 0.22763 0.86397 0.74260 0.89729 0.81680 0.66497 0.92449 0.74385 1.22399 0.97497 1.00971 1.09556 0.92256 1.79969 1.78591 1.80156 0.22720 0.22858 0.22765 0.88841 0.70995 0.90556 0.86903 0.62728 0.94294 0.74385 1.22398 0.97513 1.00940 1.09876 0.91612 1.79650 1.80144 1.78904 0.22745 0.22757 0.22821 0.84823 0.90496 0.75115 0.79313 0.93431 0.67391 0.74385 1.22398 0.97512 1.00946 1.09893 0.91463 1.78033 1.80417 1.80247 0.22903 0.22674 0.22747 0.63886 0.94705 0.91838 0.52009 0.92654 0.95140 0.74385 1.22399 0.97498 1.00974 1.09633 0.92079 1.78094 1.80256 1.80361 0.22891 0.22754 0.22691 0.64710 0.91862 0.93830 0.53026 0.95976 0.93801 1.17431 0.81385 0.74867 0.40423 0.89155 0.89976 0.81789 -0.15077 -0.24920 0.19514 1.17430 0.81382 0.74769 0.38682 0.90173 0.82568 0.88499 -0.13197 0.18707 -0.31645 1.17442 0.81380 0.73407 0.74915 0.88821 0.81351 0.84858 0.00770 0.04944 0.22731 1.17436 0.81395 0.75299 0.53620 0.90185 0.92892 0.79136 0.06430 0.18062 0.21022 1.17444 0.81379 0.73540 0.74597 0.89688 0.83998 0.80793 -0.02966 0.23381 0.02937 1.17446 0.81381 0.74052 0.73863 0.89463 0.82967 0.81747 0.07348 0.23066 -0.00482 1.17440 0.81391 0.73420 0.67669 0.88527 0.82328 0.85089 -0.09041 -0.06151 0.21556 1.17443 0.81394 0.74041 0.66401 0.91253 0.79903 0.84312 -0.00472 -0.07364 0.21395 1.17438 0.81393 0.73244 0.68079 0.87637 0.85865 0.82947 -0.04863 0.21617 -0.04655 1.17434 0.81403 0.75137 0.50808 0.89769 0.80113 0.93128 0.01050 0.20428 0.13810 1.17440 0.81392 0.73309 0.71572 0.78349 0.91565 0.85871 -0.03566 -0.06594 0.21115 1.17444 0.81393 0.74053 0.69499 0.78000 0.84326 0.92566 -0.03547 0.21827 -0.05266 0.50797 0.20941 0.50481 0.20391 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 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H 0.037777 0.039210 0.003505 0.051026 0.015593 0.056841 0.061493 0.027791 0.454579 0.526310 -0.306195 -0.354771 -0.247917 -0.308517 -0.022277 -0.083065 -0.087014 -0.230808 -0.104516 -0.102955 0.282625 0.291289 0.00000 -5.01054697e-01 2.37850508e-01 4.93082365e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2736 0.6046 1.2533 1.8863 -173.9589 -169.2004 -168.0787 0.4950 -4.5115 -0.0253 -3.5463 1.2123 2.3339 0.4950 -4.5115 -0.0253 -39.2872 20.7850 41.9037 -14.0923 -4.3687 26.4802 -20.8988 4.8582 13.8377 1.8902 -10197.6103 -2056.0489 -1955.6926 7.3767 -139.1916 11.2778 18.4254 -100.5687 -26.7114 -2055.9975 -1987.5912 -684.2600 -14.6442 -28.8981 6.6863 0 -4137.6365752 9.284E-9 3.56E-4 -2.6365603,0.9013317,1.7352286,0.3680248,-3.354223,-0.0188045 C01 [X(C12H2Cl8)] -0.5010547 0.2378505 0.4930824 @ 0.000095261 0.000091483 0.000027231 -0.000035197 0.000021897 -0.000014442 0.000233818 -0.000124094 0.000470547 -0.000272898 0.000379037 0.000130076 -0.000047794 0.000159193 0.000058284 0.000483375 -0.000163588 0.000553135 -0.000649743 -0.000049340 0.000042840 -0.000068048 -0.000039788 0.000118190 -0.000748075 -0.000383352 0.000017875 0.001000043 0.000062156 0.000212193 0.000334863 0.000142754 -0.000009562 0.000019310 0.000481715 0.000123206 -0.000499550 -0.000052748 0.000251438 -0.000475255 0.000321987 -0.001143782 -0.000091473 -0.000393267 -0.000114869 -0.000051498 -0.000741124 -0.000194642 -0.000308635 0.000168385 -0.000633637 -0.000190259 -0.000176225 0.000601800 0.000640894 0.000246632 0.000027505 0.000522400 0.000115191 -0.000424424 0.000039504 -0.000082049 0.000001135 0.000068961 0.000015147 -0.000100096 427.75239999999985 AuxInfo=1/0/N:12,18,9,14,16,20,10,11,17,19,13,15,3,5,8,1,6,7,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s9;s2s10;s3s10;s4s11;s5s12;s6s13;s14;s7s15s16;s8s17s18;s12;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000039253 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H2Cl8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 427.75239999999985 0 1 AuxInfo=1/0/N:12,18,9,14,16,20,10,11,17,19,13,15,3,5,8,1,6,7,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s9;s2s10;s3s10;s4s11;s5s12;s6s13;s14;s7s15s16;s8s17s18;s12;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3981.inp" -scrdir="/scratch/" chk=000039253-Freq.chk nprocshared=8 mem=31GB #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 000039253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001113 0.000355 0.022656 0.007612 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.680512e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2642.1867722015 268 584 268 105 105 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.75239999999985 AuxInfo=1/0/N:12,18,9,14,16,20,10,11,17,19,13,15,3,5,8,1,6,7,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s9;s2s10;s3s10;s4s11;s5s12;s6s13;s14;s7s15s16;s8s17s18;s12;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.085884 0.000000 4.130913 5.564446 0.000000 3.226874 5.878805 5.919309 0.000000 6.418867 5.846652 5.860427 5.586503 0.000000 5.923403 3.227979 6.420873 8.589276 8.478820 0.000000 5.580676 6.594139 6.621253 3.222406 3.251545 9.617666 0.000000 6.641309 5.586782 5.506785 9.642642 9.500452 3.252138 10.790769 0.000000 2.781548 3.073646 3.110483 4.117086 4.093531 5.338350 4.644389 6.147774 0.000000 3.092034 2.776934 2.795474 5.332834 5.270237 4.134396 6.141939 4.650119 1.497807 0.000000 1.804550 3.660403 3.702507 2.792857 4.614532 6.111915 4.111157 7.004893 1.415584 2.544506 0.000000 4.093488 3.654634 3.680134 4.620918 2.765508 6.065179 4.107458 6.943046 1.412317 2.514128 2.434407 0.000000 3.688056 1.805248 4.097048 6.105896 6.028602 2.800998 6.990475 4.110675 2.543857 1.419284 3.438010 3.402014 0.000000 3.697377 4.080683 1.810611 6.108271 6.020306 4.610639 6.985996 4.072341 2.544933 1.416344 3.440955 3.397607 2.417218 0.000000 2.796810 4.609370 4.648092 1.798897 4.116340 7.371058 2.795807 8.397096 2.461483 3.842757 1.414648 2.822025 4.713504 4.713853 0.000000 4.614685 4.595998 4.620942 4.101228 1.804765 7.322771 2.794753 8.335252 2.447559 3.811381 2.810167 1.405620 4.676735 4.671482 2.440830 0.000000 4.655195 2.790440 4.623082 7.381425 7.274912 1.797859 8.389820 2.805079 3.853338 2.479982 4.726604 4.677624 1.415940 2.812780 6.061573 6.013064 0.000000 4.657463 4.622472 2.763128 7.375556 7.260586 4.110965 8.377352 2.762160 3.847736 2.474752 4.721846 4.667746 2.817238 1.405651 6.054007 6.001325 2.454873 0.000000 4.116468 5.018766 5.050107 2.790433 2.805442 7.912469 1.797637 8.993591 2.846759 4.344371 2.451231 2.450542 5.228642 5.225497 1.417505 1.413555 6.616148 6.605452 0.000000 5.057895 4.100493 4.076662 7.926452 7.803921 2.795424 8.988443 1.803207 4.344998 2.847260 5.236729 5.180153 2.434483 2.421862 6.615771 6.560500 1.414302 1.407126 7.191101 0.000000 4.955089 3.823878 3.841167 5.713981 2.875989 5.862350 4.960001 6.631456 2.173641 2.716539 3.427927 1.093094 3.433876 3.428351 3.915085 2.165281 4.526368 4.516668 3.436206 4.965243 0.000000 5.393125 5.714853 2.889600 8.079929 7.957940 4.968848 9.093808 2.883442 4.722327 3.461999 5.533243 5.478487 3.909624 2.178045 6.819336 6.764793 3.443832 1.092388 7.362538 2.173441 5.292218 0.000000 C12H2Cl8 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 0 427.75239999999985 AuxInfo=1/0/N:12,18,9,14,16,20,10,11,17,19,13,15,3,5,8,1,6,7,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s9;s2s10;s3s10;s4s11;s5s12;s6s13;s14;s7s15s16;s8s17s18;s12;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.2964911 0.0962519 0.0952661 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= 12246 NPrTT= 57034 LenC2= 9253 LenP2D= 27094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.64D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 240 241 241 241 241 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -4137.40137212863 -4137.38261762352 0.018754505107 -4137.45356468975 -0.070947066231 -4137.42467071052 0.028893979232 -4137.60701093289 -0.182340222365 -4137.63324623812 -0.026235305231 -4137.63568486919 -0.002438631069 -4137.63605432643 -0.000369457239 -4137.63611773845 -0.000063412024 -4137.63654115662 -0.000423418172 -4137.63654097794 0.000000178679 -4137.63654122553 -0.000000247586 -4137.63654177798 -0.000000552447 -4137.63654185021 -0.000000072232 -4137.63654185219 -0.000000001983 -4137.63654185240 -0.000000000211 -4137.63654185229 0.000000000115 -4137.63654185233 -0.000000000040 -4137.63654185 18 4.125095963200e+03 -1.509084749248e+04 4.185928215222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645743. IVT= 238242 IEndB= 238242 NGot= 4160749568 MDV= 3510836246 LenX= 3510836246 LenY= 3510763981 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659414735. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.48D-14 1.45D-09 XBig12= 5.59D+02 7.72D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.48D-14 1.45D-09 XBig12= 7.62D+01 1.01D+00. 66 vectors produced by pass 2 Test12= 2.48D-14 1.45D-09 XBig12= 6.27D-01 1.08D-01. 66 vectors produced by pass 3 Test12= 2.48D-14 1.45D-09 XBig12= 2.19D-03 4.68D-03. 66 vectors produced by pass 4 Test12= 2.48D-14 1.45D-09 XBig12= 1.43D-06 1.11D-04. 31 vectors produced by pass 5 Test12= 2.48D-14 1.45D-09 XBig12= 4.31D-10 1.62D-06. 3 vectors produced by pass 6 Test12= 2.48D-14 1.45D-09 XBig12= 1.18D-13 3.04D-08. 3 vectors produced by pass 7 Test12= 2.48D-14 1.45D-09 XBig12= 6.03D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 367 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.262 8.432 169.044 -1.594 -0.219 165.755 514.580 17.623 324.817 -5.027 -0.208 320.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1575.100S Mon May 8 06:06:05 2017 -100.74033 -100.73927 -100.73917 -100.73772 -100.73728 -100.73697 -100.73642 -100.73422 -10.01846 -10.01625 -10.01564 -10.01537 -10.01507 -10.01235 -10.01138 -10.00878 -9.98345 -9.97860 -9.96496 -9.96042 -9.21916 -9.21805 -9.21801 -9.21662 -9.21605 -9.21577 -9.21525 -9.21310 -7.04549 -7.04461 -7.04437 -7.04271 -7.04260 -7.04235 -7.04153 -7.03943 -7.03117 -7.03023 -7.02993 -7.02992 -7.02918 -7.02899 -7.02861 -7.02798 -7.02797 -7.02766 -7.02721 -7.02697 -7.02668 -7.02641 -7.02498 -7.02431 -0.88651 -0.87755 -0.84134 -0.83482 -0.83170 -0.81759 -0.80137 -0.79378 -0.78213 -0.77332 -0.73412 -0.70045 -0.69431 -0.68259 -0.61100 -0.58976 -0.58491 -0.56463 -0.50686 -0.50087 -0.49713 -0.48008 -0.45142 -0.44153 -0.43117 -0.43011 -0.42645 -0.41655 -0.41526 -0.40254 -0.38662 -0.38306 -0.37890 -0.35900 -0.35279 -0.34746 -0.33626 -0.31626 -0.31616 -0.31329 -0.30973 -0.30776 -0.30553 -0.30170 -0.29495 -0.29328 -0.29192 -0.28232 -0.27714 -0.25751 -0.25227 -0.24793 -0.24412 -0.09880 -0.09456 -0.09258 -0.09086 -0.08837 -0.08375 -0.04366 -0.04149 -0.02300 -0.00553 -0.00165 0.00274 0.04343 0.04527 0.10126 0.11911 0.13748 0.14345 0.16672 0.17722 0.17970 0.19984 0.21859 0.22798 0.23517 0.23924 0.24393 0.27090 0.28413 0.29506 0.29687 0.30501 0.31308 0.31835 0.32189 0.32758 0.32936 0.34042 0.34569 0.34793 0.34964 0.35776 0.36824 0.36986 0.37375 0.38190 0.39326 0.40230 0.41197 0.43356 0.43919 0.44884 0.46438 0.47629 0.48110 0.48836 0.49074 0.49980 0.50864 0.52786 0.54056 0.54427 0.57112 0.59278 0.59997 0.61235 0.61569 0.62469 0.63015 0.63301 0.64053 0.65411 0.65711 0.67044 0.67729 0.69352 0.69967 0.70678 0.71715 0.72618 0.72921 0.74211 0.74538 0.76320 0.76893 0.78030 0.79600 0.81724 0.86358 0.87565 0.88922 0.90046 0.90659 0.90952 0.91624 0.93127 0.95624 0.98160 0.99580 1.01887 1.02202 1.12518 1.13597 1.13715 1.16395 1.18522 1.19999 1.22581 1.23587 1.33080 1.36195 5.80970 5.81575 5.82159 5.82369 5.84385 5.84953 5.84995 5.85244 5.85456 5.86438 5.86638 5.87293 5.87579 5.87790 5.87961 5.88061 5.88641 5.89127 5.89635 5.89751 5.90749 5.92374 5.96461 5.98024 8.64085 8.67145 8.80492 8.82626 8.84450 8.88858 8.92472 8.93736 22.16615 22.36194 22.49132 22.50949 22.52319 22.56139 22.61854 22.62505 22.63408 22.63779 22.74621 22.75426 217.52459 217.56307 217.71202 217.73371 217.75871 217.80615 217.84249 217.85311 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 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H 0.037797 0.039203 0.003507 0.051024 0.015590 0.056834 0.061482 0.027782 0.454666 0.526218 -0.306251 -0.354805 -0.247827 -0.308553 -0.022272 -0.083064 -0.086970 -0.230826 -0.104517 -0.102952 0.282638 0.291296 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.037797 0.039203 0.003507 0.051024 0.015590 0.056834 0.061482 0.027782 0.454666 0.526218 -0.306251 -0.072167 -0.247827 -0.308553 -0.022272 -0.083064 -0.086970 0.060470 -0.104517 -0.102952 0.00000 4.88685348e-01 -2.53002656e-01 4.97885913e-01 3.00261838e+02 8.43249282e+00 1.69043821e+02 -1.59366759e+00 -2.19113897e-01 1.65754642e+02 -0.0025 -0.0024 -0.0022 3.2509 4.2315 5.4096 13.2790 31.3329 33.0980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2543 31.3277 33.0968 69.6775 71.9615 77.6071 90.1813 131.9708 153.9651 177.5375 188.3610 194.7689 202.5855 206.5017 209.3845 232.3143 258.1675 274.4633 312.1157 317.5971 336.7667 350.9992 353.7007 355.5398 454.6755 505.8652 509.0244 521.3884 535.0075 542.3589 566.8725 629.0735 633.5197 659.0131 742.2125 743.0761 756.8926 773.7400 793.3302 861.9349 869.4805 883.9988 1010.2001 1061.9314 1135.5774 1160.9008 1168.2261 1253.2823 1309.5125 1328.0204 1339.3224 1345.1824 1384.1027 1437.4315 1531.7304 1532.9780 1565.9917 1583.7125 3174.0896 3185.0103 24.0886 27.0495 24.7808 31.7983 30.2841 30.8831 25.4199 27.8241 9.8529 14.7650 20.0410 29.3548 28.3952 31.2838 34.4478 23.2937 6.3398 7.3861 28.1287 29.0499 28.8433 26.3009 12.6070 12.8300 11.5582 6.9947 7.5562 10.0282 5.0590 6.4510 11.9505 11.7815 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