Gaussian 09 GINC-KIMIK2123 CBGUSER 000036188 EM64L-G09RevD.01 5-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 321.3933999999999 0 1 AuxInfo=1/0/N:11,9,15,13,10,7,6,17,16,14,8,12,5,4,3,1,2/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s7;s7;s2s8;s9;s3s10;s11;s4s12s13;s5s14s15;s9;s10;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31558.inp" -scrdir="/scratch/" chk=000036188.chk nprocshared=8 mem=31GB #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 000036188 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 15 15 8 12 14 16 17 7 8 9 10 11 12 13 18 14 19 15 20 16 16 21 17 17 22 1.7416 1.7401 1.7289 1.7304 1.7287 1.4468 1.3975 1.3972 1.3949 1.3949 1.3947 1.3947 1.0879 1.3948 1.0885 1.3948 1.0876 1.395 1.395 1.0872 1.3949 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 10 1 1 6 6 6 13 7 7 14 7 7 15 2 2 8 9 9 16 3 3 10 11 11 17 4 4 12 5 5 14 6 6 6 7 7 7 8 8 8 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 8 9 9 10 11 11 6 12 12 13 18 18 14 19 19 15 20 20 8 16 16 16 21 21 10 17 17 17 22 22 12 13 13 14 15 15 122.4942 117.8565 119.6492 120.0391 119.9664 119.9945 119.1142 120.7068 120.179 120.1799 120.9997 118.8204 120.001 119.9557 120.0433 120.0086 120.9327 119.0587 120.404 119.6038 119.9922 119.9967 118.9797 121.0236 117.8535 122.1456 120.0009 119.9915 119.0256 120.9829 122.7141 117.283 120.0029 122.1941 117.8024 120.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 6 6 18 18 7 7 19 19 7 7 20 20 2 2 8 8 9 9 21 21 3 3 10 10 11 11 22 22 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 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 16 16 16 16 17 17 17 17 17 17 17 17 10 11 10 11 1 12 1 12 13 18 13 18 14 19 14 19 15 20 15 20 2 16 2 16 16 21 16 21 3 17 3 17 17 22 17 22 4 13 4 13 4 12 4 12 5 15 5 15 5 14 5 14 -89.9958 90.0001 89.9973 -90.0069 0.038 179.9834 -179.9549 -0.0095 -179.9837 -0.0029 0.0095 179.9903 179.9999 0.0198 0.0041 -179.976 179.9953 -0.0123 -0.0089 179.9836 -0.0613 179.9519 179.9942 0.0074 -0.0075 179.9866 -179.9887 0.0055 -179.9787 -0.0044 0.0014 179.9757 0.014 179.9945 -179.9786 0.002 0.0816 -179.9922 -179.9315 -0.0053 179.9355 0.0054 -0.0586 -179.9886 -0.029 179.9826 179.9979 0.0095 179.9968 -0.0143 0.0166 -179.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8778 NPrTT= 41983 LenC2= 7144 LenP2D= 22135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.25D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.01918 0.01959 0.02129 0.02137 0.02144 0.02151 0.02151 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02163 0.02168 0.15339 0.16000 0.16000 0.16003 0.16116 0.21245 0.22553 0.22745 0.23919 0.24581 0.24750 0.24898 0.25000 0.25000 0.25016 0.25061 0.25994 0.26959 0.28219 0.31567 0.32496 0.32632 0.34784 0.35040 0.35094 0.35110 0.35146 0.36793 0.40445 0.42347 0.42524 0.42620 0.44269 0.46156 0.46387 0.46426 0.46481 0.46517 0.47406 0.49651 1.23178 RFO step: Lambda=-4.82691876D-06. 1 2 3 0.00131434 0.00000115 0.00000000 0.00000097 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 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 3.42218 3.39892 3.42308 3.41974 3.42007 2.83326 2.67937 2.67895 2.67536 2.67775 2.67672 2.66232 2.06756 2.66350 2.06679 2.66515 2.06788 2.67128 2.66072 2.06541 2.66476 2.66523 2.06661 2.13331 2.09102 2.05886 2.09464 2.10614 2.08218 2.07532 2.08600 2.12187 2.11884 2.07432 2.09003 2.09594 2.10324 2.08400 2.10264 2.09313 2.08741 2.10678 2.10286 2.07355 2.08510 2.11028 2.08780 2.06648 2.11599 2.10072 2.09267 2.10733 2.08318 2.10893 2.06610 2.10815 2.11894 2.07202 2.09223 -1.62865 1.53569 1.51456 -1.60429 0.00482 -3.13839 -3.13836 0.00162 3.13897 -0.00244 -0.00108 3.14070 -3.11976 0.02749 -0.00060 -3.13654 3.12007 -0.02716 0.00106 3.13702 -0.00212 3.13899 3.14109 -0.00099 -0.00008 -3.14145 3.14132 -0.00005 3.14101 -0.00017 -0.00617 3.13583 -0.00076 3.13962 -3.13673 0.00365 -0.00092 3.14088 3.14115 -0.00023 -3.14063 0.00076 0.00074 -3.14105 0.00031 -3.14069 3.14148 0.00049 -3.14103 -0.00002 0.00176 -3.14041 -0.00025 0.00024 -0.00036 -0.00037 -0.00027 0.00039 0.00015 0.00009 0.00001 0.00031 0.00048 0.00004 0.00004 0.00018 0.00012 -0.00002 0.00005 0.00032 0.00016 0.00009 0.00050 0.00016 0.00009 -0.00007 0.00005 0.00001 0.00002 0.00014 -0.00017 0.00008 0.00007 -0.00015 0.00009 -0.00004 -0.00005 0.00027 -0.00009 -0.00018 0.00000 0.00003 -0.00004 0.00001 -0.00015 0.00014 0.00014 -0.00007 -0.00007 0.00020 -0.00005 -0.00015 0.00021 -0.00008 -0.00013 -0.00006 0.00030 -0.00024 -0.00006 0.00023 -0.00017 -0.00023 -0.00020 -0.00023 -0.00020 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00093 0.00163 0.00150 0.00100 0.00144 -0.00032 0.00031 -0.00012 0.00007 -0.00047 -0.00185 -0.00012 -0.00006 -0.00043 -0.00023 0.00011 -0.00012 -0.00004 -0.00001 -0.00014 -0.00037 -0.00036 -0.00013 0.00001 -0.00001 0.00000 -0.00002 -0.00068 0.00071 0.00115 -0.00125 0.00010 -0.00011 -0.00017 0.00029 -0.00090 0.00047 0.00043 -0.00002 -0.00024 0.00025 -0.00197 0.00180 0.00017 -0.00027 0.00038 -0.00012 -0.00049 0.00016 0.00033 -0.00066 0.00055 0.00011 0.00089 -0.00100 0.00011 0.00007 -0.00060 0.00053 0.02609 0.02535 0.02625 0.02551 -0.00203 0.00026 -0.00219 0.00010 -0.00014 -0.00034 0.00001 -0.00019 -0.00045 -0.00043 0.00026 0.00027 0.00071 0.00037 -0.00002 -0.00035 0.00138 0.00208 -0.00092 -0.00023 -0.00001 -0.00001 0.00020 0.00020 0.00008 -0.00023 0.00006 -0.00024 -0.00025 -0.00014 0.00009 0.00020 0.00042 0.00093 -0.00027 0.00023 0.00038 -0.00012 0.00038 -0.00011 -0.00042 -0.00036 -0.00010 -0.00005 0.00034 0.00029 0.00023 0.00018 -0.00023 -0.00552 -0.00065 0.00062 -0.00116 -0.00110 -0.00089 0.00027 0.00015 -0.00018 0.00150 0.00050 -0.00012 0.00047 -0.00023 0.00014 0.00001 -0.00095 -0.00038 -0.00018 -0.00137 0.00039 -0.00027 0.00100 -0.00081 -0.00019 -0.00015 0.00015 0.00003 -0.00243 0.00130 0.00113 -0.00027 0.00074 -0.00046 -0.00058 -0.00062 0.00120 0.00036 -0.00013 -0.00022 0.00341 -0.00153 -0.00188 -0.00044 -0.00043 0.00088 -0.00075 0.00024 0.00051 -0.00060 -0.00066 0.00126 -0.00073 -0.00093 0.00166 0.00055 -0.00083 0.00027 -0.02402 -0.02538 -0.02479 -0.02615 0.00147 -0.00096 0.00223 -0.00021 0.00076 0.00105 0.00002 0.00031 -0.00108 -0.00186 0.00026 -0.00052 0.00076 0.00211 -0.00059 0.00077 -0.00125 -0.00221 0.00120 0.00024 0.00013 -0.00001 -0.00017 -0.00031 -0.00001 -0.00004 0.00075 0.00072 0.00069 0.00054 -0.00066 -0.00081 -0.00041 -0.00104 0.00055 -0.00008 -0.00072 -0.00010 -0.00058 0.00004 -0.00001 0.00011 0.00002 0.00014 -0.00034 -0.00046 -0.00020 -0.00031 0.00070 -0.00389 0.00085 0.00162 0.00028 -0.00143 -0.00058 0.00016 0.00023 -0.00065 -0.00035 0.00038 -0.00017 0.00005 -0.00046 0.00025 -0.00012 -0.00099 -0.00039 -0.00033 -0.00174 0.00003 -0.00040 0.00101 -0.00082 -0.00019 -0.00017 -0.00053 0.00074 -0.00128 0.00005 0.00123 -0.00039 0.00056 -0.00017 -0.00147 -0.00015 0.00162 0.00034 -0.00037 0.00003 0.00144 0.00027 -0.00171 -0.00071 -0.00005 0.00076 -0.00124 0.00040 0.00084 -0.00126 -0.00011 0.00137 0.00016 -0.00193 0.00177 0.00062 -0.00143 0.00081 0.00207 -0.00002 0.00146 -0.00063 -0.00056 -0.00070 0.00004 -0.00010 0.00062 0.00071 0.00004 0.00012 -0.00153 -0.00230 0.00052 -0.00024 0.00147 0.00248 -0.00060 0.00041 0.00013 -0.00014 0.00027 0.00001 0.00012 -0.00003 0.00003 -0.00011 0.00006 -0.00027 0.00081 0.00048 0.00043 0.00040 -0.00058 -0.00061 0.00002 -0.00011 0.00028 0.00015 -0.00034 -0.00021 -0.00020 -0.00007 -0.00043 -0.00025 -0.00009 0.00010 0.00000 -0.00017 0.00004 -0.00014 3.42288 3.39503 3.42393 3.42136 3.42035 2.83183 2.67879 2.67911 2.67559 2.67710 2.67637 2.66270 2.06739 2.66355 2.06633 2.66540 2.06777 2.67029 2.66033 2.06508 2.66302 2.66526 2.06622 2.13432 2.09020 2.05866 2.09447 2.10561 2.08292 2.07404 2.08604 2.12310 2.11845 2.07488 2.08985 2.09447 2.10309 2.08562 2.10298 2.09276 2.08744 2.10822 2.10313 2.07184 2.08439 2.11023 2.08856 2.06524 2.11639 2.10156 2.09141 2.10722 2.08455 2.10909 2.06418 2.10992 2.11956 2.07059 2.09304 -1.62657 1.53567 1.51602 -1.60492 0.00426 -3.13909 -3.13832 0.00152 3.13959 -0.00173 -0.00104 3.14082 -3.12129 0.02519 -0.00007 -3.13678 3.12154 -0.02468 0.00046 3.13743 -0.00200 3.13885 3.14136 -0.00098 0.00004 -3.14148 3.14135 -0.00016 3.14107 -0.00045 -0.00536 3.13631 -0.00033 3.14001 -3.13731 0.00303 -0.00090 3.14076 3.14143 -0.00009 -3.14097 0.00055 0.00054 -3.14112 -0.00012 -3.14094 3.14140 0.00058 -3.14103 -0.00019 0.00180 -3.14055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000497 0.000144 0.004848 0.001315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.047376e-05 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 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 15 15 8 12 14 16 17 7 8 9 10 11 12 13 18 14 19 15 20 16 16 21 17 17 22 1.8109 1.7986 1.8114 1.8097 1.8098 1.4993 1.4179 1.4176 1.4157 1.417 1.4165 1.4088 1.0941 1.4095 1.0937 1.4103 1.0943 1.4136 1.408 1.093 1.4101 1.4104 1.0936 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-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 7 7 8 6 6 10 1 1 6 6 6 13 7 7 14 7 7 15 2 2 8 9 9 16 3 3 10 11 11 17 4 4 12 5 5 14 6 6 6 7 7 7 8 8 8 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 8 9 9 10 11 11 6 12 12 13 18 18 14 19 19 15 20 20 8 16 16 16 21 21 10 17 17 17 22 22 12 13 13 14 15 15 122.2297 119.8064 117.9638 120.0142 120.6732 119.3 118.907 119.5188 121.5741 121.4006 118.8496 119.7498 120.0884 120.5066 119.4043 120.4722 119.9274 119.5997 120.7095 120.485 118.8055 119.4676 120.9103 119.6221 118.4006 121.2372 120.3621 119.9011 120.7413 119.3575 120.8328 118.3789 120.7884 121.4061 118.7178 119.8761 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 6 6 18 18 7 7 19 19 7 7 20 20 2 2 8 8 9 9 21 21 3 3 10 10 11 11 22 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 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 16 16 16 16 17 17 17 17 17 17 17 10 11 10 11 1 12 1 12 13 18 13 18 14 19 14 19 15 20 15 20 2 16 2 16 16 21 16 21 3 17 3 17 17 22 17 22 4 13 4 13 4 12 4 12 5 15 5 15 5 14 5 -93.3146 87.9886 86.7776 -91.9191 0.2759 -179.8163 -179.8147 0.0931 179.8496 -0.1395 -0.0621 179.9488 -178.7488 1.5751 -0.0342 -179.7103 178.767 -1.5561 0.061 179.7379 -0.1217 179.8508 179.9711 -0.0565 -0.0047 -179.992 179.9843 -0.003 179.9668 -0.0099 -0.3535 179.6697 -0.0435 179.8868 -179.7215 0.2089 -0.0526 179.9591 179.9749 -0.0134 -179.9451 0.0435 0.0423 -179.9691 0.0177 -179.9483 179.9938 0.0278 -179.968 -0.0011 0.1007 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.3933999999999 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22401 0.97486 1.00917 1.09417 0.92093 1.80028 1.78581 1.80209 0.22695 0.22817 0.22729 0.89862 0.71378 0.91568 0.85034 0.58575 0.94253 0.74383 1.22401 0.97481 1.00938 1.09454 0.91628 1.79616 1.78983 1.80217 0.22735 0.22789 0.22745 0.84568 0.76474 0.91520 0.77326 0.65891 0.94934 0.74382 1.22403 0.97457 1.00961 1.09179 0.91937 1.79847 1.80229 1.78784 0.22708 0.22748 0.22804 0.87548 0.91631 0.73962 0.82642 0.95460 0.62433 0.74383 1.22403 0.97462 1.00962 1.09258 0.91782 1.78297 1.80329 1.80222 0.22838 0.22675 0.22748 0.67795 0.93662 0.91544 0.52121 0.91736 0.95182 0.74382 1.22403 0.97453 1.00971 1.09111 0.91876 1.78284 1.80219 1.80359 0.22838 0.22752 0.22675 0.67645 0.91480 0.94004 0.51800 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0.21652 0.51284 0.21050 0.51684 0.22399 0.51391 0.21882 0.51424 0.22221 0.4512 2.2010 1.2787 2.5852 -145.9832 -128.7727 -127.1005 3.6034 -3.8691 0.0781 -12.0310 5.1795 6.8516 3.6034 -3.8691 0.0781 1.6644 81.0035 48.2554 6.6437 28.6035 26.3272 -14.6052 20.7248 11.1939 0.0617 -8976.7098 -1146.7549 -781.4940 103.4838 -118.5097 116.1421 5.4884 -101.5945 4.8789 -1635.9277 -1579.6716 -355.3166 1.3254 -24.0369 24.8871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.3933999999999 AuxInfo=1/0/N:11,9,15,13,10,7,6,17,16,14,8,12,5,4,3,1,2/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s7;s7;s2s8;s9;s3s10;s11;s4s12s13;s5s14s15;s9;s10;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.227396 0.000000 5.977576 8.599192 0.000000 5.595563 3.253560 9.551727 0.000000 6.671916 9.664930 3.292602 10.787276 0.000000 2.787869 4.129996 5.291762 4.649452 6.140670 0.000000 3.109064 5.350370 4.102242 6.148170 4.641586 1.499296 0.000000 1.810941 2.800633 6.102229 4.117590 7.015122 1.417864 2.554538 0.000000 4.098877 4.623267 5.988804 4.088266 6.939558 1.417642 2.524007 2.430041 0.000000 3.742081 6.128124 2.774262 6.965541 4.125589 2.525022 1.415742 3.448845 3.365559 0.000000 3.667628 6.087084 4.626967 6.976875 4.098004 2.534440 1.417005 3.419324 3.415449 2.444534 0.000000 2.795278 1.798628 7.351335 2.809851 8.409006 2.473830 3.857751 1.416459 2.824639 4.718511 4.699788 0.000000 4.627906 4.110694 7.248627 2.771169 8.337288 2.464897 3.828774 2.816969 1.408839 4.648961 4.688893 2.453204 0.000000 4.693862 7.394168 1.811416 8.355917 2.814910 3.819522 2.447792 4.722583 4.632534 1.409465 2.815861 6.055052 5.976060 0.000000 4.637828 7.362538 4.122818 8.367728 2.778058 3.829831 2.454355 4.704426 4.672482 2.825119 1.410335 6.043295 6.010166 2.441107 0.000000 4.106186 2.795170 7.842310 1.809650 8.979485 2.840136 4.339186 2.436004 2.432877 5.194725 5.205618 1.413582 1.407992 6.572482 6.583849 0.000000 5.080205 7.939419 2.814065 8.978380 1.809824 4.331122 2.832009 5.239050 5.171024 2.446285 2.441593 6.619921 6.557387 1.410131 1.410380 7.170227 0.000000 4.956392 5.717374 5.753762 4.941757 6.610633 2.168774 2.712548 3.420701 1.094107 3.372494 3.451340 3.918746 2.170632 4.455691 4.519330 3.424421 4.939966 0.000000 3.928535 5.960884 2.880160 6.685005 4.982022 2.744264 2.184615 3.508031 3.414105 1.093697 3.441336 4.599866 4.520038 2.167130 3.918727 5.009447 3.431940 3.501286 0.000000 3.794436 5.875272 5.721230 6.694469 4.948453 2.749209 2.180031 3.445665 3.490740 3.437818 1.094277 4.554402 4.581709 3.910121 2.170500 5.017901 3.430747 3.626986 4.350080 0.000000 5.720838 4.962683 7.928225 2.880805 9.043891 3.457027 4.705265 3.909902 2.182061 5.451579 5.506082 3.438519 1.092966 6.728861 6.775868 2.167553 7.308029 2.513231 5.282936 5.371998 0.000000 5.362478 8.066251 4.981358 9.098947 2.886638 4.714428 3.449038 5.518799 5.501309 3.918672 2.182155 6.814231 6.792272 3.428038 1.093605 7.354641 2.167369 5.318169 5.012227 2.509878 7.522640 0.000000 0.6553611 0.1179150 0.1130346 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= 200 200 200 201 201 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 8778 NPrTT= 41983 LenC2= 7066 LenP2D= 21835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.96D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 200 200 200 200 200 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2759.19448850623 -2759.16433278960 0.030155716630 -2759.38465672930 -0.220323939709 -2759.40960744587 -0.024950716566 -2759.49561188317 -0.086004437300 -2759.49737452493 -0.001762641756 -2759.49827038958 -0.000895864653 -2759.49830691466 -0.000036525079 -2759.49830987427 -0.000002959613 -2759.49875523717 -0.000445362896 -2759.49875554433 -0.000000307165 -2759.49875523176 0.000000312572 -2759.49875593703 -0.000000705268 -2759.49875594644 -0.000000009411 -2759.49875594832 -0.000000001883 -2759.49875594839 -0.000000000065 -2759.49875594838 0.000000000011 -2759.49875594839 -0.000000000016 -2759.49875595 18 2.752022200587e+03 -9.915881432241e+03 2.712941800521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063899. IVT= 166874 IEndB= 166874 NGot= 4160749568 MDV= 3865082490 LenX= 3865082490 LenY= 3865033649 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77528042e-01 8.65951869e-01 5.03082293e-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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.011699390 -0.028322546 0.000582441 0.018284214 -0.024904961 -0.001503528 -0.022687283 -0.001143252 -0.031628874 0.037060496 0.002317530 -0.002603333 -0.039387390 -0.002854149 0.001575020 0.007888167 0.007368420 -0.001377948 -0.010939107 -0.005260960 0.000321037 0.002371234 0.014948605 -0.000076738 0.006497899 0.007952855 -0.000372250 0.002806020 0.000806653 -0.005667506 -0.002336979 0.000215989 0.011800810 0.001363421 0.003636335 0.000060633 -0.002752014 0.011064360 0.000374134 0.013650885 0.001105741 0.011766733 0.003936164 0.000532973 0.009517241 -0.019236360 0.008625946 0.001354742 0.015605422 0.000903233 0.004236595 -0.004760058 0.001137824 0.000286847 0.000606793 -0.000266618 -0.003818582 0.003959702 -0.000120208 0.002878995 0.004960768 0.002663755 -0.000357395 -0.005192605 -0.000407523 0.002650928 0.039387390 0.011389396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2759.51643141070 -2759.51701171333 -0.000580302622 -2759.51700786085 0.000003852475 -2759.51701546971 -0.000007608861 -2759.51745897445 -0.000443504737 -2759.51745888296 0.000000091493 -2759.51745894046 -0.000000057507 -2759.51745959724 -0.000000656777 -2759.51745962956 -0.000000032315 -2759.51745963032 -0.000000000765 -2759.51745963054 -0.000000000220 -2759.51745963059 -0.000000000053 -2759.51745963059 0.000000000006 -2759.51745963 13 2.750746580220e+03 -9.833914658282e+03 2.672704153462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063899. IVT= 166874 IEndB= 166874 NGot= 4160749568 MDV= 3865082490 LenX= 3865082490 LenY= 3865033649 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 -100.730387 -100.728452 -100.728117 -100.721572 -100.721367 -10.005810 -10.004006 -10.002312 -9.993784 -9.993391 -9.963211 -9.954832 -9.950023 -9.948209 -9.944848 -9.944375 -9.940198 -9.209239 -9.207299 -9.206990 -9.200468 -9.200261 -7.035718 -7.033517 -7.033218 -7.026613 -7.026423 -7.021171 -7.020201 -7.019400 -7.018943 -7.018415 -7.018249 -7.012443 -7.012227 -7.011780 -7.011575 -0.866420 -0.847737 -0.819169 -0.802902 -0.792122 -0.784341 -0.774221 -0.720819 -0.698183 -0.695941 -0.671686 -0.594004 -0.582386 -0.581311 -0.550429 -0.499253 -0.477412 -0.468984 -0.460463 -0.440900 -0.430570 -0.418689 -0.413390 -0.410190 -0.399394 -0.385760 -0.381032 -0.366163 -0.353232 -0.349148 -0.335524 -0.317146 -0.312036 -0.309071 -0.304954 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1.395852 1.428661 5.825659 5.832538 5.840635 5.844245 5.863240 5.863503 5.877373 5.881553 5.883472 5.892111 5.892683 5.905013 5.907223 5.941519 5.971103 8.679807 8.733298 8.849176 8.891698 8.929486 22.195449 22.365637 22.502316 22.523342 22.534507 22.571828 22.611680 22.637203 22.644900 22.653634 22.749429 22.756483 217.569201 217.629542 217.761493 217.804649 217.846106 137.016825 137.016826 137.016864 137.016870 137.016862 15.955273 15.955142 15.955826 15.955996 15.955657 15.953746 15.954326 15.954498 15.954522 15.953740 15.954770 15.954672 21.398362 21.398395 21.398294 21.398277 21.398273 20.478393 20.478765 20.478685 20.478750 20.478746 20.497942 20.498681 20.497683 20.497865 20.498460 20.498283 20.497799 20.497804 20.498201 20.498209 1.882686 1.917996 2.448002 2.362212 2.760226 2.588209 2.343679 2.101934 2.015817 2.157919 2.180187 1.797337 1.654964 1.725464 1.765898 1.434295 1.409842 1.693206 1.379975 1.969871 1.767916 1.780689 1.792829 1.650993 1.176094 1.273810 1.874136 1.686156 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0.03001 -0.00800 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97507 1.00947 1.09550 0.92398 1.80018 1.78472 1.80220 0.22719 0.22861 0.22751 0.89453 0.69521 0.91438 0.86948 0.60757 0.95525 0.74385 1.22399 0.97507 1.00947 1.09761 0.91615 1.79581 1.78887 1.80240 0.22757 0.22821 0.22757 0.83863 0.74922 0.91639 0.78782 0.67135 0.95794 0.74384 1.22400 0.97486 1.00988 1.09348 0.92278 1.79755 1.80248 1.78724 0.22748 0.22770 0.22847 0.85980 0.91593 0.72677 0.83987 0.96895 0.65667 0.74385 1.22400 0.97488 1.00991 1.09417 0.92124 1.78151 1.80334 1.80236 0.22890 0.22699 0.22769 0.65383 0.93423 0.91455 0.54699 0.93744 0.96489 0.74384 1.22400 0.97483 1.00996 1.09323 0.92107 1.78137 1.80235 1.80356 0.22892 0.22772 0.22700 0.65199 0.91415 0.93670 0.54663 0.96663 0.94581 1.17434 0.81385 0.75163 0.42135 0.90636 0.90293 0.79464 -0.14820 -0.25149 0.23028 1.17435 0.81391 0.75107 0.44362 0.89239 0.79059 0.91815 -0.14524 0.23693 -0.18099 1.17445 0.81379 0.73579 0.74690 0.89910 0.79956 0.84368 -0.00495 0.03178 0.25331 1.17440 0.81401 0.75484 0.54615 0.92130 0.92738 0.76199 0.09928 0.13413 0.23637 1.17438 0.81396 0.75270 0.54161 0.89402 0.77462 0.94823 0.01006 0.22156 0.20873 1.17439 0.81402 0.75413 0.54800 0.91602 0.76237 0.93189 0.07907 0.23362 0.14727 1.17440 0.81391 0.73427 0.68099 0.87283 0.83080 0.85695 -0.06187 -0.08973 0.23946 1.17437 0.81408 0.75432 0.51357 0.91337 0.93236 0.77319 0.00544 0.11513 0.22396 1.17445 0.81393 0.74260 0.66436 0.89741 0.84034 0.80932 -0.01189 0.24283 -0.12075 1.17439 0.81408 0.75533 0.51515 0.91695 0.76863 0.92850 -0.00536 0.22576 0.09409 1.17445 0.81393 0.74158 0.68767 0.77538 0.93131 0.83871 -0.03002 -0.05895 0.24189 1.17446 0.81395 0.74210 0.68258 0.77073 0.83925 0.93647 -0.03345 0.24291 -0.06031 0.51206 0.22449 0.50936 0.21448 0.51294 0.23106 0.50961 0.22306 0.51011 0.22701 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 C C C C C C C C C C C C H H H H H 0.021311 0.042089 -0.007734 0.009237 0.000221 0.404332 0.305225 -0.293421 -0.369851 -0.339870 -0.360791 -0.051986 -0.219801 -0.052603 -0.187512 -0.115956 -0.108703 0.263452 0.276159 0.256004 0.267329 0.262872 0.00000 2.33694200e-01 9.55636375e-01 5.63405007e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5940 2.4290 1.4320 2.8816 -149.0670 -129.2785 -127.6995 4.0964 -4.6609 -0.1734 -13.7187 6.0698 7.6488 4.0964 -4.6609 -0.1734 4.5261 82.9188 47.8912 8.6119 28.5225 28.3288 -16.0653 20.7141 10.2426 0.1708 -9555.2430 -1187.0981 -807.0925 114.9206 -142.6275 130.8998 24.7711 -119.3077 24.3277 -1726.9122 -1672.2876 -368.9596 6.9069 -30.4651 30.1150 0 -2759.5174596 4.737E-9 2.908E-4 -10.1995003,4.5127724,5.6867279,3.0455698,-3.4652898,-0.1289109 C01 [X(C12H5Cl5)] 0.2336942 0.9556364 0.563405 @ 0.000100997 0.000229173 -0.000038038 0.000179674 -0.000164442 -0.000013511 0.000130665 0.000001854 0.000345802 -0.000347906 -0.000156239 0.000023806 0.000261212 0.000016251 -0.000104933 0.000273424 0.000250261 -0.000098810 0.000036827 -0.000125433 -0.000248281 -0.000551812 -0.000596679 0.000282941 0.000061252 0.000041212 -0.000209358 -0.000000623 0.000207323 0.000532381 -0.000227396 -0.000188746 0.000262727 -0.000002612 0.000112924 -0.000001282 -0.000312634 -0.000135463 0.000013283 -0.000111840 0.000031426 -0.001070342 0.000388784 0.000045519 -0.000193635 0.000956474 0.000418082 -0.000076123 -0.000800093 -0.000070968 0.000581342 -0.000021094 0.000033804 0.000004385 0.000006792 -0.000012349 -0.000128825 0.000003390 -0.000015420 0.000063568 0.000036476 0.000079851 -0.000004887 -0.000059957 -0.000001940 0.000077789 321.3933999999999 AuxInfo=1/0/N:11,9,15,13,10,7,6,17,16,14,8,12,5,4,3,1,2/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s7;s7;s2s8;s9;s3s10;s11;s4s12s13;s5s14s15;s9;s10;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000036188 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H5Cl5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 321.3933999999999 0 1 AuxInfo=1/0/N:11,9,15,13,10,7,6,17,16,14,8,12,5,4,3,1,2/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s7;s7;s2s8;s9;s3s10;s11;s4s12s13;s5s14s15;s9;s10;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20221.inp" -scrdir="/scratch/" chk=000036188-Freq.chk nprocshared=4 mem=7GB #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 000036188 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001093 0.000292 0.102884 0.035944 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.839439e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1650.9464825062 220 488 220 81 81 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 0 321.3933999999999 AuxInfo=1/0/N:11,9,15,13,10,7,6,17,16,14,8,12,5,4,3,1,2/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s7;s7;s2s8;s9;s3s10;s11;s4s12s13;s5s14s15;s9;s10;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.227395 0.000000 5.977576 8.599191 0.000000 5.595563 3.253559 9.551726 0.000000 6.671916 9.664930 3.292602 10.787276 0.000000 2.787870 4.129995 5.291761 4.649452 6.140671 0.000000 3.109065 5.350370 4.102241 6.148170 4.641587 1.499296 0.000000 1.810941 2.800633 6.102229 4.117590 7.015122 1.417864 2.554538 0.000000 4.098877 4.623266 5.988804 4.088266 6.939559 1.417642 2.524007 2.430042 0.000000 3.742081 6.128124 2.774261 6.965541 4.125590 2.525022 1.415742 3.448845 3.365559 0.000000 3.667628 6.087084 4.626967 6.976875 4.098004 2.534441 1.417005 3.419324 3.415449 2.444534 0.000000 2.795278 1.798628 7.351334 2.809851 8.409006 2.473829 3.857751 1.416458 2.824639 4.718511 4.699788 0.000000 4.627906 4.110694 7.248626 2.771169 8.337288 2.464897 3.828774 2.816970 1.408839 4.648961 4.688894 2.453205 0.000000 4.693862 7.394168 1.811416 8.355916 2.814911 3.819522 2.447792 4.722583 4.632534 1.409466 2.815861 6.055051 5.976060 0.000000 4.637828 7.362537 4.122817 8.367728 2.778059 3.829831 2.454355 4.704426 4.672482 2.825120 1.410335 6.043295 6.010166 2.441107 0.000000 4.106186 2.795170 7.842310 1.809650 8.979486 2.840136 4.339186 2.436005 2.432878 5.194725 5.205619 1.413583 1.407992 6.572482 6.583849 0.000000 5.080206 7.939419 2.814065 8.978380 1.809824 4.331123 2.832009 5.239051 5.171024 2.446286 2.441593 6.619921 6.557387 1.410130 1.410380 7.170227 0.000000 4.956392 5.717374 5.753762 4.941757 6.610634 2.168775 2.712548 3.420702 1.094107 3.372495 3.451341 3.918746 2.170632 4.455691 4.519330 3.424421 4.939966 0.000000 3.928535 5.960884 2.880160 6.685004 4.982022 2.744264 2.184615 3.508031 3.414106 1.093697 3.441336 4.599866 4.520038 2.167129 3.918727 5.009448 3.431940 3.501287 0.000000 3.794436 5.875272 5.721230 6.694468 4.948454 2.749209 2.180031 3.445665 3.490740 3.437819 1.094277 4.554402 4.581709 3.910120 2.170500 5.017901 3.430747 3.626986 4.350080 0.000000 5.720838 4.962682 7.928225 2.880804 9.043892 3.457027 4.705265 3.909902 2.182062 5.451580 5.506083 3.438518 1.092966 6.728861 6.775869 2.167553 7.308030 2.513231 5.282936 5.371998 0.000000 5.362479 8.066250 4.981357 9.098946 2.886638 4.714428 3.449038 5.518799 5.501309 3.918673 2.182155 6.814231 6.792272 3.428038 1.093605 7.354642 2.167369 5.318169 5.012227 2.509878 7.522640 0.000000 C12H5Cl5 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 0 321.3933999999999 AuxInfo=1/0/N:11,9,15,13,10,7,6,17,16,14,8,12,5,4,3,1,2/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:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s6;s7;s7;s2s8;s9;s3s10;s11;s4s12s13;s5s14s15;s9;s10;s11;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6553612 0.1179150 0.1130346 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= 8778 NPrTT= 41983 LenC2= 7066 LenP2D= 21835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.96D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 196 200 200 200 200 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2759.25975440323 -2759.22212236442 0.037632038811 -2759.41392485807 -0.191802493649 -2759.42320887900 -0.009284020934 -2759.51428078746 -0.091071908464 -2759.51620834630 -0.001927558833 -2759.51713784929 -0.000929502991 -2759.51718409933 -0.000046250042 -2759.51718825068 -0.000004151347 -2759.51741448789 -0.000226237214 -2759.51741445159 0.000000036299 -2759.51741431494 0.000000136657 -2759.51741498825 -0.000000673319 -2759.51741499768 -0.000000009429 -2759.51741499853 -0.000000000845 -2759.51741499875 -0.000000000218 -2759.51741499871 0.000000000033 -2759.51741499881 -0.000000000098 -2759.51741500 18 2.750746772771e+03 -9.833915009909e+03 2.672704339633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063811. IVT= 166786 IEndB= 166786 NGot= 939524096 MDV= 643857106 LenX= 643857106 LenY= 643808265 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= 24310 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300904016. 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= 24310 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= 1.63D-14 1.45D-09 XBig12= 4.93D+02 8.57D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.63D-14 1.45D-09 XBig12= 6.58D+01 1.13D+00. 66 vectors produced by pass 2 Test12= 1.63D-14 1.45D-09 XBig12= 5.29D-01 1.18D-01. 66 vectors produced by pass 3 Test12= 1.63D-14 1.45D-09 XBig12= 1.74D-03 4.12D-03. 65 vectors produced by pass 4 Test12= 1.63D-14 1.45D-09 XBig12= 8.87D-07 9.95D-05. 18 vectors produced by pass 5 Test12= 1.63D-14 1.45D-09 XBig12= 1.23D-10 1.11D-06. 3 vectors produced by pass 6 Test12= 1.63D-14 1.45D-09 XBig12= 2.61D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 350 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.622 -10.072 139.760 0.680 -0.171 121.707 458.989 -18.053 274.472 -0.520 -0.644 233.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1361.600S Fri May 5 05:02:35 2017 -100.73038 -100.72844 -100.72811 -100.72158 -100.72137 -10.00580 -10.00400 -10.00230 -9.99379 -9.99339 -9.96321 -9.95484 -9.95002 -9.94820 -9.94485 -9.94438 -9.94020 -9.20924 -9.20729 -9.20698 -9.20047 -9.20027 -7.03571 -7.03351 -7.03321 -7.02662 -7.02643 -7.02117 -7.02020 -7.01938 -7.01893 -7.01840 -7.01824 -7.01245 -7.01224 -7.01179 -7.01159 -0.86641 -0.84774 -0.81916 -0.80290 -0.79213 -0.78434 -0.77422 -0.72082 -0.69819 -0.69594 -0.67169 -0.59401 -0.58239 -0.58131 -0.55043 -0.49925 -0.47741 -0.46898 -0.46047 -0.44090 -0.43057 -0.41869 -0.41339 -0.41019 -0.39939 -0.38576 -0.38103 -0.36616 -0.35323 -0.34915 -0.33552 -0.31714 -0.31204 -0.30907 -0.30495 -0.29865 -0.29401 -0.29220 -0.27490 -0.27343 -0.25018 -0.24582 -0.24442 -0.23637 -0.08259 -0.08004 -0.07951 -0.07150 -0.06694 -0.05536 -0.01375 0.00168 0.00398 0.05575 0.06266 0.08898 0.09490 0.11767 0.13171 0.13701 0.14584 0.15737 0.17596 0.19012 0.19183 0.19837 0.22927 0.23606 0.24429 0.25923 0.26561 0.28832 0.29464 0.29931 0.30193 0.31933 0.32383 0.32855 0.33364 0.33660 0.34362 0.34863 0.35401 0.36575 0.36976 0.37479 0.38150 0.38387 0.38835 0.39859 0.40558 0.40800 0.42098 0.44239 0.46648 0.47576 0.48070 0.48842 0.50026 0.50958 0.51740 0.53841 0.54097 0.57172 0.58067 0.60278 0.60586 0.62313 0.63678 0.64417 0.64819 0.65692 0.67529 0.69008 0.69953 0.70685 0.70957 0.71960 0.72717 0.73260 0.75206 0.75884 0.79427 0.82641 0.85687 0.86634 0.89252 0.90061 0.91803 0.92551 0.93766 0.95949 0.97207 1.01168 1.02533 1.03845 1.11551 1.13215 1.14236 1.16298 1.19474 1.20001 1.23380 1.28859 1.39586 1.42865 5.82568 5.83257 5.84065 5.84428 5.86325 5.86350 5.87741 5.88156 5.88347 5.89211 5.89267 5.90502 5.90723 5.94153 5.97111 8.67982 8.73330 8.84918 8.89170 8.92949 22.19545 22.36564 22.50232 22.52335 22.53451 22.57183 22.61168 22.63721 22.64490 22.65363 22.74943 22.75648 217.56921 217.62954 217.76150 217.80464 217.84611 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 C C C C C C C C C C C C H H H H H 0.021299 0.042101 -0.007737 0.009172 0.000177 0.404174 0.305075 -0.293339 -0.369733 -0.339821 -0.360675 -0.051906 -0.219904 -0.052586 -0.187610 -0.115877 -0.108605 0.263417 0.276147 0.256000 0.267335 0.262897 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.021299 0.042101 -0.007737 0.009172 0.000177 0.404174 0.305075 -0.293339 -0.106316 -0.063674 -0.104675 -0.051906 0.047431 -0.052586 0.075287 -0.115877 -0.108605 0.00000 2.21314058e-01 -8.61691458e-01 -7.02580881e-01 2.73621761e+02 -1.00724510e+01 1.39760067e+02 6.80142192e-01 -1.71484846e-01 1.21706580e+02 -27.6228 -9.2293 -5.8441 -0.0015 0.0023 0.0025 2.8472 36.7366 38.0297 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 -27.6063 36.7265 38.0097 77.4475 114.5292 134.1887 165.8478 184.6464 190.1922 204.4997 216.5155 234.4838 295.1810 311.0493 329.0254 384.0105 424.6202 429.2816 444.5372 464.1731 474.7069 510.2008 556.8331 594.0993 604.7413 660.0834 702.8270 722.6682 736.7599 743.0517 818.7571 822.3570 834.1069 886.7935 949.4267 955.0860 998.4242 1016.9957 1077.2560 1118.7424 1143.4445 1152.9080 1162.9738 1244.8227 1291.6025 1335.9945 1346.7480 1352.3395 1376.2231 1425.4319 1469.2856 1544.7002 1560.5309 1580.3322 1600.1808 3153.8932 3157.4586 3168.0503 3176.0430 3181.1825 9.3398 15.8903 15.4960 25.7432 7.3874 8.0703 15.1026 11.0826 16.7049 30.0148 18.5161 7.6459 8.6182 7.5516 28.1184 9.2634 4.5454 6.3472 4.8149 7.4391 9.7184 4.7768 9.2762 5.4041 5.5250 7.3056 4.0405 6.6816 7.5907 6.8610 1.5429 1.4349 4.3458 1.4767 1.3541 1.3525 7.7620 5.6839 4.0275 2.3267 1.4761 1.4134 2.2170 1.3490 2.4127 5.1673 4.8489 6.3768 4.4343 2.5950 3.5570 8.2411 8.2052 7.4271 7.0951 1.0891 1.0895 1.0929 1.0973 1.0970 0.0042 0.0126 0.0132 0.0910 0.0571 0.0856 0.2447 0.2226 0.3560 0.7396 0.5114 0.2477 0.4424 0.4305 1.7935 0.8048 0.4829 0.6892 0.5606 0.9443 1.2903 0.7326 1.6946 1.1238 1.1905 1.8754 1.1759 2.0559 2.4276 2.2319 0.6094 0.5717 1.7814 0.6842 0.7191 0.7269 4.5589 3.4637 2.7537 1.7157 1.1371 1.1069 1.7667 1.2316 2.3715 5.4340 5.1816 6.8711 4.9483 3.1066 4.5242 11.5858 11.7729 10.9286 10.7041 6.3830 6.3996 6.4625 6.5213 6.5411 0.4277 0.2509 0.3073 0.1136 0.3594 0.1975 0.0568 0.0361 0.0988 0.0206 0.0216 2.7013 0.0300 0.9293 0.3433 3.6087 9.9917 1.7566 15.7457 4.5332 14.4909 0.5387 1.3001 3.5395 8.6239 17.8979 5.1550 22.0414 41.7697 23.6875 55.4369 31.7147 11.0208 9.1504 0.0137 0.3272 54.1354 3.6732 16.4481 50.3595 1.5342 4.3225 34.9602 3.0469 5.7874 30.7970 9.7012 23.1881 12.4753 182.8242 11.9127 3.6137 18.2994 12.8852 3.1178 2.8036 2.2491 0.2564 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