Gaussian 09 GINC-KIMIK2131 CBGUSER 000063080 EM64L-G09RevD.01 2-Jun-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 356.84639999999985 0 1 AuxInfo=1/0/N:17,12,16,14,18,8,11,10,15,7,13,9,6,3,2,5,4,1/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:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s3s8;s8;s4s9;s10;s5s13s14;s11;s12;s6s16s17;s12;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4638.inp" -scrdir="/scratch/" chk=000063080.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 000063080 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 7 7 7 8 8 9 10 11 12 12 13 14 14 16 16 17 17 9 10 11 13 15 18 8 9 10 11 12 13 14 16 17 19 15 15 20 18 21 18 22 1.7431 1.7315 1.7296 1.7406 1.7312 1.7212 1.4506 1.398 1.3978 1.3948 1.3949 1.3948 1.3948 1.3948 1.3948 1.0877 1.3948 1.395 1.0882 1.3949 1.088 1.3949 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 7 11 1 1 7 2 2 7 3 3 8 8 8 17 4 4 9 10 10 15 5 5 13 11 11 18 12 12 18 6 6 16 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 18 18 18 9 10 10 11 12 12 7 13 13 7 14 14 8 16 16 17 19 19 9 15 15 15 20 20 13 14 14 18 21 21 18 22 22 16 17 17 120.6535 119.7704 119.5759 121.8031 118.191 120.0059 119.4245 120.3665 120.2089 122.132 117.6527 120.2153 121.9508 118.0505 119.9987 119.9953 121.0891 118.9155 120.4628 119.5359 120.0011 119.9956 119.9617 120.0427 122.7054 117.2914 120.0033 119.9985 120.1538 119.8476 120.0019 119.2016 120.7965 120.007 119.9934 119.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 1 1 7 7 2 2 7 7 3 3 8 8 8 8 19 19 4 4 9 9 10 10 20 20 11 11 21 21 12 12 22 22 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 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 16 16 16 16 17 17 17 17 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 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 11 12 11 12 1 13 1 13 2 14 2 14 3 16 3 16 17 19 17 19 4 15 4 15 15 20 15 20 18 21 18 21 18 22 18 22 5 14 5 14 5 13 5 13 6 17 6 17 6 16 6 16 -90.146 89.8455 90.0111 -89.9974 0.0924 -179.8519 179.9356 -0.0087 -0.1146 179.8486 -179.9592 0.0039 -0.0444 -179.999 179.9643 0.0097 179.9939 -0.0019 -0.0145 179.9897 0.237 -179.9417 -179.8192 0.0021 179.9722 -0.0437 0.0074 179.9915 -179.9562 0.0193 0.0001 179.9756 0.0094 -179.9836 -179.9948 0.0123 -0.1397 179.8323 -179.9627 0.0093 179.9595 -0.0141 -0.0246 -179.9981 179.9538 -0.0052 -0.0218 -179.9808 -179.9585 0.0005 0.0343 179.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9870 NPrTT= 46744 LenC2= 7972 LenP2D= 24263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.97D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01416 0.01892 0.01920 0.02122 0.02135 0.02140 0.02149 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.14785 0.16000 0.16001 0.16018 0.16127 0.22403 0.23503 0.24630 0.24717 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25015 0.25086 0.25234 0.27691 0.31310 0.31740 0.32407 0.32481 0.33129 0.35025 0.35062 0.35091 0.35200 0.38452 0.42309 0.42455 0.42595 0.42633 0.46033 0.46327 0.46413 0.46482 0.46484 0.46489 0.46575 0.50207 RFO step: Lambda=-7.68944734D-06. 1 2 3 0.00178142 0.00000175 0.00000000 0.00000113 0.00000032 0.00000032 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 3.41451 3.42560 3.43416 3.40081 3.41179 3.43302 2.83017 2.68316 2.67717 2.67484 2.67934 2.67615 2.65666 2.66130 2.66543 2.06889 2.67193 2.65867 2.06423 2.66047 2.06488 2.66229 2.06579 2.12014 2.12689 2.03610 2.13251 2.09849 2.05218 2.06632 2.08427 2.13259 2.08620 2.05410 2.14287 2.08908 2.05804 2.13606 2.12284 2.07526 2.08508 2.10954 2.10273 2.07092 2.07338 2.10977 2.10004 2.10966 2.06302 2.11050 2.05876 2.10844 2.11598 2.06862 2.10930 2.10527 2.07108 2.08420 2.12791 -1.57344 1.57210 1.57979 -1.55785 0.01448 -3.13140 -3.13818 -0.00087 -0.01384 3.13246 3.13886 0.00198 0.00455 -3.13884 -3.14090 -0.00110 3.13889 -0.00456 0.00107 3.14080 -0.00481 3.13703 3.14112 -0.00023 -3.13890 0.00127 -0.00194 3.13823 3.14033 -0.00093 0.00050 -3.14076 -0.00046 3.14077 -3.14018 0.00105 0.00001 -3.14103 3.14136 0.00031 -3.14033 0.00073 0.00268 -3.13945 -3.14131 0.00016 -0.00005 3.14142 3.14129 -0.00018 0.00006 -3.14141 -0.00035 0.00012 0.00012 -0.00105 -0.00030 0.00034 -0.00102 0.00001 -0.00033 -0.00044 -0.00007 -0.00042 -0.00012 -0.00010 0.00000 -0.00010 -0.00019 -0.00001 -0.00012 -0.00015 -0.00016 -0.00044 -0.00009 0.00010 0.00000 -0.00010 0.00010 -0.00016 0.00006 0.00003 -0.00013 0.00009 0.00008 -0.00024 0.00016 0.00004 -0.00023 0.00019 -0.00017 0.00018 0.00000 -0.00008 0.00014 -0.00006 -0.00021 0.00007 0.00014 0.00022 -0.00033 0.00012 -0.00032 0.00021 0.00010 -0.00003 -0.00001 0.00004 -0.00008 -0.00020 0.00027 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00106 0.00174 0.00193 0.00003 0.00113 0.00216 -0.00092 -0.00014 -0.00043 -0.00041 -0.00008 -0.00035 -0.00033 -0.00024 0.00002 -0.00004 -0.00043 -0.00012 -0.00026 -0.00027 -0.00036 -0.00051 -0.00027 0.00021 0.00048 -0.00069 0.00005 0.00016 -0.00021 -0.00041 0.00003 0.00039 -0.00058 -0.00039 0.00097 -0.00048 -0.00044 0.00092 -0.00012 -0.00014 0.00026 0.00029 0.00007 -0.00035 -0.00093 0.00043 0.00051 -0.00033 -0.00028 0.00062 -0.00133 0.00067 0.00066 -0.00043 0.00042 0.00001 -0.00059 -0.00058 0.00118 0.00027 0.00013 0.00044 0.00030 -0.00009 0.00014 -0.00024 -0.00002 0.00007 -0.00004 0.00022 0.00012 -0.00026 -0.00017 -0.00013 -0.00003 0.00020 0.00013 0.00008 0.00000 0.00006 0.00016 -0.00016 -0.00007 -0.00022 -0.00016 -0.00012 -0.00006 0.00011 0.00003 0.00002 -0.00006 -0.00010 0.00000 -0.00003 0.00007 0.00007 0.00016 -0.00002 0.00007 0.00011 0.00002 0.00005 -0.00004 -0.00008 -0.00004 -0.00001 0.00003 0.00012 0.00008 0.00003 -0.00002 -0.00166 -0.00041 -0.00054 -0.00337 -0.00144 0.00006 -0.00197 0.00026 -0.00036 -0.00061 0.00004 -0.00062 0.00007 0.00003 0.00009 -0.00023 -0.00001 0.00016 -0.00016 -0.00007 -0.00018 -0.00057 -0.00003 0.00036 -0.00024 -0.00011 0.00042 -0.00073 0.00032 0.00044 -0.00061 0.00017 0.00062 -0.00078 0.00016 0.00038 -0.00069 0.00031 -0.00060 0.00098 -0.00038 -0.00053 0.00063 -0.00009 -0.00028 -0.00004 0.00032 0.00108 -0.00123 0.00015 -0.00066 0.00068 -0.00002 0.00017 -0.00036 0.00019 0.00003 -0.00048 0.00045 0.00202 0.00144 0.00093 0.00036 -0.00084 -0.00161 0.00020 -0.00057 0.00102 0.00132 -0.00002 0.00028 -0.00062 -0.00067 -0.00006 -0.00011 0.00036 0.00089 -0.00019 0.00034 0.00042 -0.00035 0.00119 0.00043 0.00045 -0.00009 0.00016 -0.00038 0.00011 0.00011 0.00016 0.00016 0.00043 0.00016 -0.00010 -0.00038 -0.00021 -0.00072 0.00055 0.00004 -0.00082 -0.00032 -0.00029 0.00021 0.00011 0.00010 0.00011 0.00009 -0.00040 -0.00038 -0.00012 -0.00011 -0.00060 0.00133 0.00139 -0.00334 -0.00031 0.00221 -0.00289 0.00012 -0.00079 -0.00102 -0.00005 -0.00097 -0.00026 -0.00021 0.00011 -0.00027 -0.00044 0.00004 -0.00042 -0.00034 -0.00054 -0.00109 -0.00030 0.00057 0.00024 -0.00080 0.00047 -0.00057 0.00010 0.00003 -0.00058 0.00056 0.00005 -0.00117 0.00113 -0.00011 -0.00112 0.00123 -0.00072 0.00085 -0.00012 -0.00025 0.00069 -0.00045 -0.00121 0.00038 0.00082 0.00075 -0.00152 0.00077 -0.00198 0.00135 0.00063 -0.00026 0.00006 0.00020 -0.00057 -0.00106 0.00163 0.00229 0.00158 0.00137 0.00066 -0.00093 -0.00147 -0.00005 -0.00059 0.00108 0.00128 0.00020 0.00040 -0.00088 -0.00084 -0.00019 -0.00014 0.00056 0.00102 -0.00012 0.00035 0.00048 -0.00019 0.00103 0.00036 0.00023 -0.00024 0.00004 -0.00043 0.00022 0.00015 0.00017 0.00011 0.00033 0.00016 -0.00013 -0.00031 -0.00014 -0.00056 0.00053 0.00010 -0.00071 -0.00030 -0.00025 0.00017 0.00003 0.00006 0.00010 0.00013 -0.00027 -0.00030 -0.00010 -0.00013 3.41392 3.42693 3.43556 3.39747 3.41149 3.43524 2.82728 2.68328 2.67638 2.67381 2.67929 2.67517 2.65639 2.66110 2.66554 2.06862 2.67149 2.65870 2.06381 2.66013 2.06433 2.66121 2.06549 2.12071 2.12713 2.03531 2.13298 2.09792 2.05228 2.06634 2.08368 2.13315 2.08624 2.05293 2.14400 2.08897 2.05691 2.13730 2.12212 2.07611 2.08496 2.10929 2.10342 2.07047 2.07217 2.11015 2.10086 2.11041 2.06151 2.11127 2.05678 2.10979 2.11662 2.06836 2.10936 2.10547 2.07052 2.08313 2.12954 -1.57116 1.57368 1.58116 -1.55719 0.01355 -3.13287 -3.13822 -0.00146 -0.01276 3.13374 3.13906 0.00237 0.00367 -3.13967 -3.14108 -0.00124 3.13945 -0.00354 0.00095 3.14115 -0.00433 3.13684 -3.14104 0.00013 -3.13867 0.00103 -0.00190 3.13780 3.14054 -0.00078 0.00067 -3.14066 -0.00013 3.14093 -3.14032 0.00074 -0.00012 3.14159 -3.14129 0.00042 -3.14105 0.00043 0.00243 -3.13928 -3.14128 0.00022 0.00005 3.14155 3.14102 -0.00048 -0.00004 -3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001052 0.000195 0.006376 0.001781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.420706e-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 7 7 8 8 9 10 11 12 12 13 14 14 16 16 17 17 9 10 11 13 15 18 8 9 10 11 12 13 14 16 17 19 15 15 20 18 21 18 22 1.8069 1.8127 1.8173 1.7996 1.8054 1.8167 1.4977 1.4199 1.4167 1.4155 1.4178 1.4162 1.4058 1.4083 1.4105 1.0948 1.4139 1.4069 1.0923 1.4079 1.0927 1.4088 1.0932 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0011|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0004|-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 8 8 9 7 7 11 1 1 7 2 2 7 3 3 8 8 8 17 4 4 9 10 10 15 5 5 13 11 11 18 12 12 18 6 6 16 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 18 18 18 9 10 10 11 12 12 7 13 13 7 14 14 8 16 16 17 19 19 9 15 15 15 20 20 13 14 14 18 21 21 18 22 22 16 17 17 121.4751 121.8617 116.6601 122.1838 120.2346 117.5812 118.3913 119.4198 122.1885 119.5303 117.6915 122.7777 119.6955 117.917 122.3874 121.6299 118.9039 119.4662 120.8675 120.4776 118.6549 118.796 120.8808 120.3232 120.8747 118.2026 120.9227 117.9584 120.8046 121.237 118.523 120.854 120.623 118.6643 119.4156 121.9201 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003 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 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 1 1 7 7 2 2 7 7 3 3 8 8 8 8 19 19 4 4 9 9 10 10 20 20 11 11 21 21 12 12 22 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 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 16 16 16 16 17 17 17 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 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 11 12 11 12 1 13 1 13 2 14 2 14 3 16 3 16 17 19 17 19 4 15 4 15 15 20 15 20 18 21 18 21 18 22 18 22 5 14 5 14 5 13 5 13 6 17 6 17 6 16 6 -90.1517 90.0747 90.5152 -89.2584 0.8296 -179.4161 -179.8042 -0.0499 -0.7932 179.4769 179.8433 0.1134 0.2606 -179.8421 -179.9601 -0.0628 179.8452 -0.2613 0.0613 179.9549 -0.2755 179.7388 -180.0274 -0.0131 -179.8455 0.0729 -0.1109 179.8075 179.9275 -0.0534 0.0285 -179.9524 -0.0263 179.9529 -179.9193 0.06 0.0008 180.0321 -180.0134 0.0179 -179.9278 0.0417 0.1534 -179.8771 -179.9837 0.0093 -0.0029 179.9902 179.9827 -0.0103 0.0034 -DE/DX = 0.0|-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 0 356.84639999999985 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97495 1.00904 1.09565 0.92164 1.80006 1.78584 1.80213 0.22695 0.22817 0.22721 0.89608 0.71414 0.91696 0.84264 0.58655 0.93859 0.74383 1.22402 0.97473 1.00927 1.09266 0.92501 1.79817 1.78804 1.80224 0.22707 0.22794 0.22726 0.87196 0.74281 0.91779 0.81872 0.62530 0.94404 0.74382 1.22403 0.97465 1.00938 1.09060 0.92732 1.80016 1.80221 1.78623 0.22698 0.22728 0.22808 0.89650 0.91732 0.71979 0.86625 0.94459 0.59282 0.74383 1.22401 0.97482 1.00936 1.09484 0.91618 1.79661 1.78928 1.80225 0.22729 0.22793 0.22744 0.85165 0.75774 0.91622 0.77680 0.64632 0.94992 0.74383 1.22402 0.97469 1.00952 1.09401 0.91739 1.78243 1.80356 1.80236 0.22842 0.22667 0.22743 0.67110 0.94071 0.91766 0.51059 0.91774 0.95177 0.74382 1.22404 0.97441 1.00984 1.08957 0.92254 1.78293 1.80221 1.80372 0.22825 0.22751 0.22675 0.67895 0.91497 0.94135 0.51388 0.95527 0.94591 1.17423 0.81374 0.75067 0.32651 0.92853 0.90259 0.81906 -0.13932 -0.39030 0.21329 1.17423 0.81378 0.74902 0.37073 0.91011 0.82192 0.92126 -0.14690 0.22851 -0.24924 1.17432 0.81377 0.73507 0.71313 0.91473 0.83218 0.85626 -0.00011 0.01620 0.24986 1.17433 0.81379 0.74128 0.70210 0.91176 0.84829 0.84323 0.11420 -0.02579 0.25722 1.17434 0.81378 0.74266 0.70276 0.93100 0.84083 0.83003 0.06572 0.24893 -0.01950 1.17436 0.81395 0.75586 0.52448 0.92820 0.76312 0.93708 0.05408 0.22056 0.14393 1.17429 0.81386 0.73511 0.64986 0.89445 0.84637 0.87359 -0.05149 -0.07504 0.23685 1.17431 0.81399 0.74993 0.49658 0.90711 0.94241 0.79264 -0.00642 0.14026 0.20731 1.17432 0.81390 0.74124 0.66288 0.80969 0.94704 0.85147 -0.04845 -0.03684 0.24107 1.17431 0.81399 0.74975 0.50103 0.91189 0.79163 0.93886 -0.00016 0.20803 0.08465 1.17434 0.81406 0.75270 0.50550 0.92402 0.77838 0.93446 0.00999 0.22183 0.09368 1.17436 0.81398 0.75272 0.62285 0.80367 0.83238 0.96627 -0.06978 0.24757 0.02625 0.51619 0.22239 0.50941 0.20487 0.51088 0.21160 0.51502 0.22408 -0.2730 -0.9152 -1.2544 1.5766 -147.5710 -144.5899 -139.0238 -3.9953 0.4027 0.1184 -3.8428 -0.8617 4.7044 -3.9953 0.4027 0.1184 -47.0594 -31.1761 -45.3165 -7.6468 -20.9465 -6.6407 -34.7945 -7.2109 -10.4036 0.6031 -7776.8015 -1851.5233 -868.2602 -106.4999 4.6296 -93.7264 4.5818 51.8376 0.2593 -1569.7878 -1377.1773 -482.1680 2.4865 6.6768 -28.3752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.84639999999985 AuxInfo=1/0/N:17,12,16,14,18,8,11,10,15,7,13,9,6,3,2,5,4,1/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:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s3s8;s8;s4s9;s10;s5s13s14;s11;s12;s6s16s17;s12;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.568519 0.000000 4.113549 4.163978 0.000000 3.227153 6.422663 5.960705 0.000000 5.587904 5.507617 6.684737 3.253184 0.000000 6.592737 6.633441 5.538402 9.617665 10.796479 0.000000 2.778600 2.797260 3.128945 4.138439 4.655917 6.141186 0.000000 3.076947 3.115795 2.802610 5.342225 6.153466 4.643606 1.497660 0.000000 1.806882 4.097203 3.724965 2.803436 4.112709 6.990128 1.419868 2.545506 0.000000 4.080445 1.812750 3.736544 4.610372 4.074038 6.991290 1.416698 2.547551 2.414164 0.000000 3.666354 3.714418 1.817280 6.120858 7.017416 4.085944 2.550446 1.415462 3.444840 3.450413 0.000000 3.666766 3.694653 4.107683 6.085852 6.968591 4.100065 2.528193 1.417845 3.419183 3.415912 2.423270 0.000000 2.790006 4.623115 4.694930 1.799629 2.806915 8.390457 2.482701 3.855999 1.416155 2.810744 4.735033 4.698079 0.000000 4.623101 2.762432 4.698767 4.111759 2.764028 8.382899 2.477886 3.851388 2.816227 1.405843 4.732265 4.689515 2.454190 0.000000 4.100339 4.076230 5.099866 2.796253 1.805444 8.991701 2.850820 4.348443 2.434142 2.421001 5.246705 5.202706 1.413924 1.406905 0.000000 4.618533 4.666655 2.771693 7.378546 8.407956 2.781379 3.852512 2.474335 4.722292 4.726624 1.408300 2.827082 6.069773 6.065390 6.625289 0.000000 4.616127 4.647957 4.630528 7.348404 8.366464 2.792695 3.834367 2.469273 4.701075 4.698848 2.813424 1.410484 6.039353 6.030372 6.589114 2.462577 0.000000 5.003134 5.044524 4.079265 7.895793 8.979900 1.816678 4.324508 2.826941 5.210227 5.211319 2.413395 2.423223 6.598485 6.591382 7.175059 1.407862 1.408825 0.000000 3.830664 3.847045 4.972043 5.880059 6.653795 4.962176 2.721907 2.170125 3.444929 3.439007 3.416123 1.094810 4.542597 4.533261 4.983698 3.921891 2.169632 3.416755 0.000000 5.715435 2.887149 5.431888 4.969803 2.885392 9.100305 3.464509 4.725504 3.908565 2.178526 5.543130 5.499667 3.443381 1.092342 2.173569 6.830192 6.793536 7.349416 5.308881 0.000000 5.351699 5.402175 2.896617 8.087618 9.136615 2.921398 4.729710 3.461868 5.536880 5.542893 2.180224 3.919762 6.840865 6.837843 7.391903 1.092685 3.454323 2.184388 5.014569 7.565497 0.000000 5.353807 5.379421 5.723625 8.047095 9.078116 2.929085 4.710504 3.460267 5.512236 5.508362 3.906579 2.183119 6.801303 6.791066 7.343120 3.450444 1.093167 2.179173 2.509709 7.515107 4.354990 0.000000 0.4349637 0.1341382 0.1186185 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= 215 215 215 215 215 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= 9870 NPrTT= 46744 LenC2= 7900 LenP2D= 23931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.70D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 216 216 216 216 216 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3218.57496899511 -3218.61500378502 -0.040034789906 -3218.80633315031 -0.191329365291 -3218.79534476086 0.010988389452 -3218.84828495379 -0.052940192933 -3218.87217591945 -0.023890965662 -3218.87262006609 -0.000444146637 -3218.87266204958 -0.000041983489 -3218.87267245505 -0.000010405477 -3218.87307833663 -0.000405881578 -3218.87307862666 -0.000000290025 -3218.87307817818 0.000000448475 -3218.87307907706 -0.000000898879 -3218.87307908711 -0.000000010044 -3218.87307908772 -0.000000000618 -3218.87307908778 -0.000000000060 -3218.87307908786 -0.000000000078 -3218.87307908781 0.000000000055 -3218.87307909 18 3.210222209965e+03 -1.172264954119e+04 3.244605566149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907455. IVT= 188986 IEndB= 188986 NGot= 4160749568 MDV= 3769498022 LenX= 3769498022 LenY= 3769441885 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07397970e-01 -3.60067085e-01 -4.93513704e-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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.011949177 0.024886309 0.000627785 -0.021765447 -0.028518204 -0.000460957 0.018908642 -0.002054914 0.033383440 0.017448085 0.024832906 0.000539543 0.034944930 -0.001702609 0.000270782 -0.043253558 0.003463894 -0.001112398 0.001086288 -0.004128904 0.002833958 0.000213386 0.001553600 -0.001842127 0.007058515 -0.015717115 -0.000626151 0.025198783 0.018259294 0.000139093 -0.020510528 0.001853691 -0.021937387 -0.008706526 0.000621518 -0.005828147 0.002258555 -0.001030897 0.000090905 0.002641631 -0.009855244 -0.000299893 -0.021310689 -0.008602601 -0.000267924 -0.009920813 0.000494768 0.011052489 -0.003902727 0.000505365 -0.015449459 0.031082814 -0.002442156 0.000804790 0.004450073 -0.000237432 -0.002049116 0.002203461 -0.002673640 0.000010444 -0.001925397 0.000080305 0.003808470 -0.004250302 0.000412066 -0.003688141 0.043253558 0.013507189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3218.89465173173 -3218.89472804545 -0.000076313717 -3218.89471226473 0.000015780722 -3218.89474792683 -0.000035662101 -3218.89474912086 -0.000001194031 -3218.89474923526 -0.000000114401 -3218.89474924464 -0.000000009379 -3218.89474924564 -0.000000000997 -3218.89474924589 -0.000000000249 -3218.89474924591 -0.000000000022 -3218.89474924585 0.000000000056 -3218.89474925 11 3.208850307730e+03 -1.162498384214e+04 3.196570180236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907455. IVT= 188986 IEndB= 188986 NGot= 4160749568 MDV= 3769498022 LenX= 3769498022 LenY= 3769441885 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= 27966 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 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 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22398 0.97514 1.00936 1.09694 0.92500 1.79976 1.78500 1.80227 0.22717 0.22856 0.22741 0.88972 0.69915 0.91630 0.85722 0.60837 0.95076 0.74385 1.22400 0.97496 1.00967 1.09357 0.92963 1.79718 1.78766 1.80238 0.22746 0.22836 0.22751 0.85542 0.73279 0.91651 0.83140 0.66066 0.95933 0.74384 1.22400 0.97489 1.00980 1.09140 0.93168 1.79921 1.80233 1.78576 0.22737 0.22755 0.22857 0.88050 0.91552 0.70785 0.87752 0.96133 0.63319 0.74385 1.22398 0.97511 1.00944 1.09827 0.91593 1.79632 1.78821 1.80247 0.22749 0.22826 0.22754 0.84559 0.74081 0.91751 0.79201 0.65813 0.95734 0.74385 1.22399 0.97495 1.00979 1.09580 0.92078 1.78102 1.80361 1.80250 0.22892 0.22689 0.22762 0.64791 0.93856 0.91699 0.53421 0.93708 0.96352 0.74384 1.22401 0.97470 1.01023 1.09055 0.92748 1.78161 1.80231 1.80349 0.22887 0.22779 0.22709 0.65525 0.91287 0.93446 0.55214 0.97174 0.96403 1.17431 0.81382 0.74892 0.38546 0.90806 0.88775 0.81326 -0.13348 -0.34912 0.22445 1.17431 0.81387 0.74731 0.41718 0.88649 0.81622 0.90809 -0.14541 0.23329 -0.24441 1.17445 0.81379 0.73576 0.74593 0.89717 0.80435 0.84174 -0.03120 0.01729 0.24988 1.17447 0.81381 0.74089 0.73840 0.89228 0.81632 0.83136 0.07011 -0.02504 0.25429 1.17449 0.81379 0.74301 0.73510 0.91017 0.82730 0.79415 0.03764 0.24779 -0.02018 1.17441 0.81399 0.75627 0.54488 0.91887 0.75648 0.92968 0.05057 0.22509 0.14009 1.17438 0.81393 0.73264 0.67880 0.87520 0.82679 0.86180 -0.04861 -0.06918 0.23921 1.17434 0.81404 0.75138 0.50632 0.89740 0.94185 0.79119 0.01032 0.13519 0.21071 1.17444 0.81394 0.74039 0.69476 0.77808 0.93215 0.83834 -0.03405 -0.07961 0.24190 1.17435 0.81403 0.75153 0.51814 0.90198 0.78811 0.93766 0.01201 0.21229 0.08503 1.17437 0.81410 0.75362 0.51796 0.91325 0.77586 0.93089 0.02239 0.22468 0.09088 1.17451 0.81399 0.75149 0.65647 0.75970 0.81961 0.95254 -0.04786 0.24614 -0.02346 0.51242 0.23185 0.50506 0.20497 0.50617 0.20949 0.51005 0.22635 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 C C C C C C C C C C C C H H H H 0.034044 -0.002331 -0.022317 0.051722 0.022013 -0.032471 0.526562 0.393064 -0.249157 -0.306889 -0.263261 -0.310320 -0.084961 -0.232716 -0.100334 -0.195129 -0.218015 -0.103131 0.255726 0.289968 0.284340 0.263596 0.00000 -4.54771945e-02 -3.71294473e-01 -5.89356819e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1156 -0.9437 -1.4980 1.7743 -149.1891 -145.6630 -139.8172 -4.2182 0.6564 0.1354 -4.2994 -0.7733 5.0726 -4.2182 0.6564 0.1354 -43.1185 -32.1761 -49.5480 -6.8440 -22.6241 -7.2614 -38.8304 -7.6768 -11.1550 0.5201 -8298.9425 -1926.3857 -893.4407 -106.3619 -8.8846 -97.2285 0.8828 46.1350 -3.5030 -1652.9200 -1449.7513 -501.1226 1.6933 3.2274 -30.7839 0 -3218.8947492 3.035E-9 3.488E-4 -3.1964652,-0.5748996,3.7713649,-3.1361652,0.4880404,0.100688 C01 [X(C12H4Cl6)] -0.0454772 -0.3712945 -0.5893568 @ 0.000187682 -0.000292463 -0.000014856 0.000013114 -0.000155305 -0.000013392 -0.000014428 -0.000012497 0.000141380 -0.000658953 -0.000820151 -0.000007481 -0.000316290 -0.000120422 0.000001985 -0.000337949 0.000025219 -0.000045231 -0.000999608 -0.000122607 -0.000167752 0.000607049 -0.000158206 0.000611200 0.000306320 0.000146912 0.000016634 0.000041034 0.000724259 0.000012588 0.000103624 0.000028713 -0.000907212 0.000353003 0.000001047 -0.000134616 0.000354636 0.000771347 0.000012839 0.000195474 -0.000491657 -0.000006939 -0.000051029 0.000450730 -0.000002152 -0.000268978 0.000017465 0.000516372 -0.000472029 0.000020440 0.000265287 0.001062801 -0.000086767 -0.000224977 -0.000127076 -0.000011198 0.000034608 -0.000078921 0.000100961 0.000004816 0.000036392 -0.000005074 -0.000159675 0.000064131 -0.000010745 0.000066573 356.84639999999985 AuxInfo=1/0/N:17,12,16,14,18,8,11,10,15,7,13,9,6,3,2,5,4,1/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:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s3s8;s8;s4s9;s10;s5s13s14;s11;s12;s6s16s17;s12;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000063080 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H4Cl6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 356.84639999999985 0 1 AuxInfo=1/0/N:17,12,16,14,18,8,11,10,15,7,13,9,6,3,2,5,4,1/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:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s3s8;s8;s4s9;s10;s5s13s14;s11;s12;s6s16s17;s12;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5986.inp" -scrdir="/scratch/" chk=000063080-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000063080 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.001058 0.000352 0.034817 0.012262 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.002456e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2000.6686248461 236 520 236 89 89 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 0 356.84639999999985 AuxInfo=1/0/N:17,12,16,14,18,8,11,10,15,7,13,9,6,3,2,5,4,1/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:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s3s8;s8;s4s9;s10;s5s13s14;s11;s12;s6s16s17;s12;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.568519 0.000000 4.113549 4.163978 0.000000 3.227152 6.422663 5.960704 0.000000 5.587904 5.507617 6.684737 3.253184 0.000000 6.592737 6.633442 5.538402 9.617664 10.796479 0.000000 2.778601 2.797260 3.128945 4.138438 4.655918 6.141186 0.000000 3.076947 3.115796 2.802610 5.342225 6.153466 4.643605 1.497660 0.000000 1.806883 4.097203 3.724965 2.803436 4.112709 6.990128 1.419868 2.545506 0.000000 4.080446 1.812750 3.736544 4.610371 4.074038 6.991289 1.416698 2.547551 2.414164 0.000000 3.666354 3.714419 1.817280 6.120858 7.017417 4.085943 2.550446 1.415462 3.444841 3.450414 0.000000 3.666766 3.694654 4.107682 6.085852 6.968592 4.100064 2.528193 1.417845 3.419183 3.415912 2.423269 0.000000 2.790006 4.623116 4.694930 1.799628 2.806915 8.390457 2.482701 3.856000 1.416155 2.810744 4.735034 4.698080 0.000000 4.623101 2.762432 4.698766 4.111758 2.764029 8.382899 2.477885 3.851388 2.816226 1.405843 4.732265 4.689515 2.454190 0.000000 4.100339 4.076230 5.099866 2.796253 1.805444 8.991701 2.850819 4.348443 2.434142 2.421001 5.246706 5.202706 1.413924 1.406905 0.000000 4.618533 4.666656 2.771693 7.378545 8.407957 2.781378 3.852512 2.474335 4.722293 4.726624 1.408300 2.827082 6.069774 6.065390 6.625289 0.000000 4.616127 4.647958 4.630528 7.348404 8.366464 2.792695 3.834368 2.469273 4.701075 4.698848 2.813424 1.410484 6.039354 6.030372 6.589114 2.462577 0.000000 5.003133 5.044524 4.079265 7.895792 8.979900 1.816678 4.324508 2.826940 5.210227 5.211318 2.413395 2.423222 6.598485 6.591381 7.175059 1.407861 1.408826 0.000000 3.830664 3.847045 4.972043 5.880059 6.653795 4.962175 2.721907 2.170126 3.444930 3.439007 3.416123 1.094810 4.542597 4.533261 4.983698 3.921891 2.169632 3.416755 0.000000 5.715435 2.887149 5.431888 4.969802 2.885393 9.100305 3.464509 4.725504 3.908565 2.178526 5.543131 5.499667 3.443381 1.092342 2.173569 6.830193 6.793537 7.349416 5.308881 0.000000 5.351699 5.402176 2.896618 8.087618 9.136615 2.921397 4.729711 3.461868 5.536880 5.542893 2.180224 3.919762 6.840866 6.837843 7.391903 1.092685 3.454323 2.184387 5.014570 7.565497 0.000000 5.353807 5.379422 5.723625 8.047094 9.078116 2.929085 4.710504 3.460267 5.512236 5.508361 3.906578 2.183119 6.801303 6.791065 7.343119 3.450444 1.093167 2.179174 2.509708 7.515107 4.354990 0.000000 C12H4Cl6 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 0 356.84639999999985 AuxInfo=1/0/N:17,12,16,14,18,8,11,10,15,7,13,9,6,3,2,5,4,1/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:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s3s8;s8;s4s9;s10;s5s13s14;s11;s12;s6s16s17;s12;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4349637 0.1341382 0.1186185 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= 9870 NPrTT= 46744 LenC2= 7900 LenP2D= 23931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.70D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 216 216 216 216 216 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3218.64688973000 -3218.67304845625 -0.026158726255 -3218.82238762634 -0.149339170093 -3218.83034965339 -0.007962027047 -3218.89101927577 -0.060669622379 -3218.89374038530 -0.002721109525 -3218.89433274505 -0.000592359757 -3218.89435475474 -0.000022009689 -3218.89436093918 -0.000006184438 -3218.89472834468 -0.000367405501 -3218.89472853029 -0.000000185613 -3218.89472814654 0.000000383758 -3218.89472898607 -0.000000839531 -3218.89472900063 -0.000000014562 -3218.89472900122 -0.000000000587 -3218.89472900139 -0.000000000178 -3218.89472900144 -0.000000000043 -3218.89472900143 0.000000000003 -3218.89472900 18 3.208850330392e+03 -1.162498385324e+04 3.196570169004e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907359. IVT= 188890 IEndB= 188890 NGot= 402653184 MDV= 11401734 LenX= 11401734 LenY= 11345597 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= 27966 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397725541. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.90D-14 1.45D-09 XBig12= 5.14D+02 9.40D+00. AX will form 66 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 66 vectors produced by pass 1 Test12= 1.90D-14 1.45D-09 XBig12= 6.88D+01 1.26D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 66 vectors produced by pass 2 Test12= 1.90D-14 1.45D-09 XBig12= 6.24D-01 1.18D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 66 vectors produced by pass 3 Test12= 1.90D-14 1.45D-09 XBig12= 1.69D-03 4.59D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 65 vectors produced by pass 4 Test12= 1.90D-14 1.45D-09 XBig12= 8.05D-07 1.01D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 25 vectors produced by pass 5 Test12= 1.90D-14 1.45D-09 XBig12= 1.97D-10 9.06D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.45D-09 XBig12= 6.73D-14 2.76D-08. 1 vectors produced by pass 7 Test12= 1.90D-14 1.45D-09 XBig12= 2.24D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 358 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.838 -1.173 160.879 -11.616 0.039 125.144 477.602 0.076 312.037 -24.739 -0.134 242.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1510.700S Fri Jun 2 20:41:00 2017 -100.73441 -100.73441 -100.73392 -100.73134 -100.72325 -100.72121 -10.01209 -10.01078 -10.01017 -10.00598 -9.99585 -9.99322 -9.97586 -9.96214 -9.95942 -9.94789 -9.94645 -9.94307 -9.21326 -9.21317 -9.21275 -9.21024 -9.20219 -9.20021 -7.03973 -7.03959 -7.03908 -7.03631 -7.02809 -7.02611 -7.02516 -7.02505 -7.02479 -7.02444 -7.02414 -7.02381 -7.02225 -7.02159 -7.01422 -7.01371 -7.01221 -7.01176 -0.87743 -0.84734 -0.82926 -0.82497 -0.80831 -0.79564 -0.77386 -0.76728 -0.72939 -0.70276 -0.69249 -0.67468 -0.59698 -0.58534 -0.57910 -0.55427 -0.50583 -0.49422 -0.47204 -0.46376 -0.44235 -0.43531 -0.42459 -0.41924 -0.41320 -0.40866 -0.38993 -0.38820 -0.37476 -0.35826 -0.35653 -0.34918 -0.34042 -0.32932 -0.31099 -0.31075 -0.30140 -0.29705 -0.29207 -0.29021 -0.28648 -0.28411 -0.27763 -0.25209 -0.25099 -0.24237 -0.23949 -0.09034 -0.08762 -0.08443 -0.07488 -0.07154 -0.04957 -0.03732 -0.01849 -0.00826 0.00685 0.04701 0.05980 0.09721 0.11457 0.12239 0.13516 0.13942 0.15287 0.17355 0.18654 0.18887 0.21145 0.22368 0.23909 0.24189 0.25520 0.26362 0.28184 0.29222 0.29664 0.30319 0.31513 0.31909 0.32676 0.32973 0.33486 0.33715 0.34582 0.34851 0.35273 0.36170 0.36490 0.37933 0.38553 0.38811 0.39561 0.39769 0.40757 0.41588 0.43529 0.44545 0.46266 0.47397 0.47988 0.48724 0.49783 0.52109 0.53010 0.53839 0.54997 0.56096 0.58705 0.59597 0.60520 0.62102 0.62809 0.63714 0.64931 0.65886 0.66999 0.68073 0.68508 0.70104 0.71853 0.72861 0.72944 0.74664 0.74864 0.75255 0.76080 0.78633 0.80250 0.81918 0.85751 0.88649 0.89147 0.90377 0.91672 0.92423 0.93776 0.94453 0.98688 1.01726 1.02575 1.03465 1.12376 1.14092 1.14813 1.15494 1.19290 1.20810 1.23003 1.27328 1.33392 1.41672 5.82165 5.82784 5.85432 5.85598 5.85843 5.86822 5.87250 5.87906 5.88070 5.88453 5.88585 5.89122 5.89253 5.89727 5.90068 5.90532 5.93053 5.97083 8.66479 8.76062 8.82981 8.83992 8.86548 8.92845 22.18564 22.37578 22.48896 22.51860 22.54266 22.54586 22.62375 22.63342 22.64733 22.65013 22.74681 22.75823 217.55231 217.65759 217.73778 217.75399 217.77714 217.84624 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 C C C C C C C C C C C C H H H H 0.034080 -0.002324 -0.022319 0.051726 0.021988 -0.032479 0.526581 0.393050 -0.249201 -0.306958 -0.263311 -0.310270 -0.084973 -0.232714 -0.100259 -0.195085 -0.218024 -0.103130 0.255717 0.289977 0.284330 0.263599 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 Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.034080 -0.002324 -0.022319 0.051726 0.021988 -0.032479 0.526581 0.393050 -0.249201 -0.306958 -0.263311 -0.054553 -0.084973 0.057263 -0.100259 0.089245 0.045574 -0.103130 0.00000 5.30106682e-02 3.67660992e-01 -5.90933838e-01 2.77837934e+02 -1.17251380e+00 1.60879016e+02 -1.16156963e+01 3.87269414e-02 1.25143618e+02 -0.0016 0.0006 0.0011 3.8082 5.4949 8.4692 15.4044 33.6988 35.1778 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 15.3943 33.6973 35.1696 70.4333 95.4869 126.8800 142.4590 157.1690 166.0465 184.1965 191.4774 206.4527 229.7456 270.9420 311.4085 328.3237 331.6709 350.6010 372.2619 418.7397 441.6069 451.6354 518.7185 523.2689 529.3675 570.4533 618.8660 622.9255 662.3720 728.7220 746.2068 749.2871 770.0165 821.2252 830.3975 861.5309 870.3023 955.4054 990.5914 1045.5207 1082.8828 1112.7514 1140.7404 1160.3128 1237.9252 1262.5999 1320.6989 1338.3451 1344.9435 1374.6116 1406.8104 1469.7758 1532.1171 1562.2457 1570.0075 1597.5615 3151.9418 3179.9368 3182.8350 3185.2791 13.1387 23.6494 20.0864 31.3236 22.4310 7.5201 20.5512 10.1262 6.6219 25.3350 20.8900 32.5882 20.1964 7.4761 26.9864 9.6291 7.2806 31.9998 12.1665 8.1486 3.7568 8.1890 7.1766 9.9272 4.5790 4.9266 7.1403 9.7212 7.5887 4.3497 7.8008 10.3628 10.3909 1.6705 4.6085 1.4160 1.4144 1.3576 8.3270 3.9815 2.7590 3.4531 1.3795 2.1767 1.7649 2.1773 5.5005 11.4024 4.7820 4.6261 3.2162 3.3889 10.3222 8.4850 9.4417 7.8548 1.0899 1.0956 1.0945 1.0935 0.0018 0.0158 0.0146 0.0916 0.1205 0.0713 0.2457 0.1474 0.1076 0.5064 0.4513 0.8184 0.6281 0.3234 1.5419 0.6116 0.4719 2.3175 0.9934 0.8418 0.4317 0.9841 1.1377 1.6015 0.7560 0.9446 1.6112 2.2225 1.9617 1.3609 2.5592 3.4279 3.6300 0.6638 1.8723 0.6192 0.6312 0.7301 4.8142 2.5642 1.9062 2.5192 1.0577 1.7266 1.5936 2.0450 5.6527 12.0332 5.0965 5.1502 3.7503 4.3133 14.2761 12.2011 13.7121 11.8114 6.3794 6.5275 6.5325 6.5365 0.1379 0.0250 0.0270 0.0159 0.0709 0.8245 0.1560 0.1162 0.0001 0.4953 0.4522 0.0035 0.1074 1.5072 0.2258 0.1198 0.2435 0.0791 4.3577 18.7856 8.2711 3.1661 0.8454 16.2420 6.2112 3.9330 37.8039 3.1439 5.4559 4.3202 3.6250 110.2311 39.0016 21.9636 3.4400 19.2552 18.8201 0.1627 28.8222 30.2695 45.7304 10.2261 4.7304 30.1227 2.5013 10.6382 89.7068 5.5157 8.9638 13.4054 157.1101 26.3074 31.6705 27.5543 76.4311 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