Gaussian 09 GINC-KIMIK2072 CBGUSER 000260028 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.95829999999995 0 1 AuxInfo=1/0/N:6,7,5,8,9,1,2,4,3/E:(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11ClClOO1C3C3C3C3C3HH/rB:;;;s3;s5;s6;s3s4s7;s1s2s5;s6;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2945.inp" -scrdir="/scratch/" chk=000260028.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260028 1 2 3 4 5 6 7 8 9 10 11 35 35 16 16 12 12 12 12 12 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 4 5 5 6 6 7 7 9 9 5 8 8 6 9 7 10 8 11 1.6858 1.6992 1.4033 1.4519 1.1895 1.4787 1.3423 1.3438 1.0814 1.4906 1.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 6 5 5 7 6 6 8 3 3 4 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 6 9 9 7 10 10 8 11 11 4 7 7 2 5 5 107.2376 108.8523 119.2318 131.9159 108.3636 121.9364 129.7 109.1604 130.0819 120.7577 117.5625 106.3861 136.0514 115.3037 122.8205 121.8758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 3 3 9 9 3 3 6 6 5 5 10 10 6 6 11 11 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 5 5 8 8 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 6 9 4 7 7 10 7 10 1 2 1 2 8 11 8 11 3 4 3 4 -0.0069 179.9959 179.9902 0.0126 -0.0022 -179.9968 179.9945 -0.0001 0.0032 179.9898 -179.9933 -0.0067 0.0102 -179.9948 -179.9957 -0.0007 -0.0144 -179.9857 179.9901 0.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 100 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 11 11 11 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= 2211 NPrTT= 10924 LenC2= 2008 LenP2D= 7004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00920 0.01218 0.01555 0.01812 0.01963 0.02271 0.02852 0.02852 0.13983 0.16008 0.20022 0.22883 0.24476 0.25000 0.25395 0.27860 0.31567 0.33573 0.34541 0.35838 0.36079 0.37037 0.38258 0.43325 0.54994 0.58218 1.06762 RFO step: Lambda=-3.45371537D-06. 1 2 3 0.00104599 0.00000142 0.00000000 0.00000183 0.00000107 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.35913 3.39538 2.66459 2.80427 2.33583 2.76068 2.58519 2.59439 2.05818 2.79300 2.05706 1.86339 1.91322 2.11042 2.25954 1.88883 2.16093 2.23342 1.91125 2.24117 2.13077 2.10902 1.84808 2.32608 2.02661 2.14212 2.11445 0.00010 -3.14150 -3.14129 -0.00021 0.00005 3.14153 -3.14153 -0.00005 0.00004 3.14157 -3.14157 -0.00004 -0.00019 3.14147 3.14153 0.00000 0.00025 3.14124 -3.14141 -0.00042 -0.00028 -0.00002 -0.00028 0.00050 -0.00053 0.00028 -0.00054 -0.00007 0.00000 -0.00019 0.00000 -0.00008 0.00006 0.00007 -0.00014 -0.00004 0.00014 -0.00010 0.00008 -0.00019 0.00012 -0.00049 -0.00002 0.00051 -0.00036 0.00025 0.00012 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00039 0.00069 -0.00006 0.00035 0.00025 -0.00038 -0.00027 0.00043 -0.00023 -0.00087 -0.00025 0.00036 -0.00032 0.00049 -0.00017 0.00004 0.00028 -0.00032 0.00027 -0.00035 0.00009 -0.00013 -0.00034 0.00047 -0.00121 0.00057 0.00063 0.00002 0.00002 0.00005 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00004 -0.00006 0.00003 -0.00007 -0.00077 -0.00012 -0.00064 0.00142 -0.00056 0.00102 -0.00085 -0.00027 0.00016 -0.00021 0.00018 -0.00043 0.00040 0.00018 -0.00058 -0.00027 0.00086 -0.00059 0.00027 -0.00116 0.00089 -0.00200 0.00004 0.00197 -0.00096 0.00079 0.00016 -0.00055 -0.00045 -0.00148 0.00103 -0.00019 0.00035 -0.00030 0.00024 -0.00016 0.00002 -0.00003 0.00014 0.00086 0.00056 0.00030 0.00000 -0.00118 0.00178 -0.00091 0.00205 -0.00037 0.00057 -0.00070 0.00178 -0.00032 0.00064 -0.00111 0.00017 -0.00007 -0.00107 -0.00008 -0.00007 0.00008 0.00067 -0.00074 -0.00024 0.00115 -0.00091 0.00053 -0.00151 0.00098 -0.00214 -0.00030 0.00244 -0.00216 0.00137 0.00080 -0.00054 -0.00044 -0.00142 0.00100 -0.00017 0.00034 -0.00029 0.00023 -0.00015 0.00001 -0.00002 0.00013 0.00082 0.00054 0.00029 0.00000 -0.00114 0.00172 -0.00087 0.00198 3.35876 3.39596 2.66389 2.80605 2.33552 2.76132 2.58408 2.59455 2.05810 2.79193 2.05698 1.86333 1.91330 2.11109 2.25880 1.88860 2.16208 2.23251 1.91178 2.23966 2.13175 2.10688 1.84778 2.32852 2.02445 2.14349 2.11525 -0.00044 3.14125 3.14048 0.00079 -0.00012 -3.14132 3.14137 0.00017 -0.00011 3.14158 -3.14159 0.00010 0.00064 -3.14117 -3.14137 0.00000 -0.00089 -3.14023 3.14090 0.00156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000539 0.000203 0.003585 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.426607e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 4 5 5 6 6 7 7 9 9 5 8 8 6 9 7 10 8 11 1.7776 1.7968 1.41 1.484 1.2361 1.4609 1.368 1.3729 1.0891 1.478 1.0886 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 5 3 3 6 5 5 7 6 6 8 3 3 4 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 6 9 9 7 10 10 8 11 11 4 7 7 2 5 5 106.7647 109.6195 120.9182 129.4623 108.2222 123.8122 127.9656 109.5063 128.4097 122.0841 120.8378 105.8874 133.2748 116.1165 122.7344 121.1491 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 8 8 5 5 3 3 9 9 3 3 6 6 5 5 10 10 6 6 11 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 5 5 8 8 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 6 9 4 7 7 10 7 10 1 2 1 2 8 11 8 11 3 4 3 0.0057 180.0052 180.0175 -0.0117 0.0031 -180.0036 180.0037 -0.003 0.0022 179.9987 -179.9985 -0.002 -0.0107 -180.0069 -180.0037 0.0002 0.0141 -180.0204 180.0105 -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 0 162.95829999999995 AuxInfo=1/0/N:6,7,5,8,9,1,2,4,3/E:(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11ClClOO1C3C3C3C3C3HH/rB:;;;s3;s5;s6;s3s4s7;s1s2s5;s6;s7;/rC:;;;;;;;;;;; 0.000000 2.859676 0.000000 2.947578 3.958633 0.000000 5.136452 6.067420 2.262944 0.000000 2.663943 2.664158 1.403335 3.403263 0.000000 4.105803 3.245514 2.344527 3.487352 1.478660 0.000000 4.894065 4.545117 2.356056 2.487968 2.290001 1.343761 0.000000 4.389338 4.947385 1.451858 1.189474 2.298864 2.311405 1.490647 0.000000 1.685805 1.699169 2.368718 4.590181 1.342280 2.576813 3.606179 3.569140 0.000000 4.615729 3.008275 3.363678 4.535136 2.246685 1.081411 2.198091 3.374545 2.948512 0.000000 5.972509 5.440956 3.375984 2.900773 3.352885 2.199591 1.079286 2.243308 4.647394 2.729472 0.000000 2.2653898 0.7678702 0.5734837 -10.03146 -10.00606 -9.96470 -9.95185 -9.23600 -9.23092 -7.06171 -7.05679 -7.04755 -7.04710 -7.04280 -7.04150 -1.05085 -0.99226 -0.90225 -0.81537 -0.77876 -0.71963 -0.60353 -0.56475 -0.53502 -0.49872 -0.45590 -0.44533 -0.44521 -0.40326 -0.40177 -0.39253 -0.34675 -0.33623 -0.32983 -0.31763 -0.29973 -0.29360 -0.25731 -0.22720 -0.12778 -0.02789 -0.01430 -0.00242 0.01387 0.08561 0.10005 0.11645 0.13387 0.15233 0.18191 0.21363 0.23064 0.25442 0.28412 0.30006 0.30426 0.31445 0.33463 0.34740 0.36604 0.37154 0.38473 0.41081 0.41478 0.43497 0.46541 0.53802 0.55591 0.59890 0.62589 0.63026 0.64585 0.66197 0.66620 0.69405 0.71021 0.73306 0.76852 0.76908 0.79434 0.85386 0.88593 0.90387 0.93925 1.06095 1.09452 1.14197 1.15719 1.31430 1.62121 1.70112 5.82048 5.84108 5.84220 5.85450 5.86938 5.87983 8.70328 8.88888 22.22734 22.39720 22.45793 22.63067 22.67391 41.49359 41.52046 217.59991 217.81534 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 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 -100.75480 -100.74983 -18.82923 -18.78372 -10.04535 -10.03146 -10.00606 -9.96470 -9.95185 -9.23600 -9.23092 -7.06171 -7.05679 -7.04755 -7.04710 -7.04280 -7.04150 -1.05085 -0.99226 -0.90225 -0.81537 -0.77876 -0.71963 -0.60353 -0.56475 -0.53502 -0.49872 -0.45590 -0.44533 -0.44521 -0.40326 -0.40177 -0.39253 -0.34675 -0.33623 -0.32983 -0.31763 -0.29973 -0.29360 -0.25731 -0.22720 -0.12778 -0.02789 -0.01430 -0.00242 0.01387 0.08561 0.10005 0.11645 0.13387 0.15233 0.18191 0.21363 0.23064 0.25442 0.28412 0.30006 0.30426 0.31445 0.33463 0.34740 0.36604 0.37154 0.38473 0.41081 0.41478 0.43497 0.46541 0.53802 0.55591 0.59890 0.62589 0.63026 0.64585 0.66197 0.66620 0.69405 0.71021 0.73306 0.76852 0.76908 0.79434 0.85386 0.88593 0.90387 0.93925 1.06095 1.09452 1.14197 1.15719 1.31430 1.62121 1.70112 5.82048 5.84108 5.84220 5.85450 5.86938 5.87983 8.70328 8.88888 22.22734 22.39720 22.45793 22.63067 22.67391 41.49359 41.52046 217.59991 217.81534 -0.00002 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00049 -0.11683 0.00000 -0.00166 0.00000 0.00000 0.00000 0.00006 0.00087 -0.00187 0.01851 0.02486 0.00313 -0.01091 -0.00883 0.00230 0.00703 -0.01033 -0.00616 -0.00450 -0.00004 0.00207 0.00000 -0.00018 -0.00080 0.00000 -0.00065 0.00000 0.00026 0.00000 -0.00042 0.00000 0.00000 -0.00726 0.00001 -0.00877 0.00000 0.00249 0.00115 -0.00518 -0.00195 0.00174 -0.00673 -0.00219 0.00000 0.00388 0.00000 -0.00240 0.00000 -0.00271 -0.00437 0.00397 -0.00001 0.00761 -0.00138 -0.00428 0.00000 -0.00483 0.00694 -0.00432 -0.00406 0.00201 0.00001 0.00058 -0.00020 0.00537 0.00000 0.00266 -0.00459 0.00000 0.00015 0.01041 -0.00078 0.00194 -0.00773 -0.00437 0.00565 -0.00715 0.01829 -0.00025 0.01727 -0.00105 0.00043 0.00103 0.00000 0.00036 0.00000 0.00382 -0.00140 0.00274 0.08197 -0.07440 -0.00091 -0.00010 -0.00008 0.00038 0.00013 -0.00006 0.00009 -1.12920 1.01144 -0.00004 0.67118 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00141 -0.32927 0.00000 -0.00473 0.00000 0.00000 0.00000 0.00017 0.00261 -0.00562 0.05553 0.07470 0.00938 -0.03280 -0.02663 0.00696 0.02125 -0.03129 -0.01869 -0.01361 -0.00013 0.00628 -0.00001 -0.00059 -0.00241 0.00000 -0.00197 0.00000 0.00081 0.00000 -0.00130 0.00000 0.00000 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-0.44485 -0.84749 0.53010 1.10415 -0.14865 -0.06978 0.00000 0.00067 0.00000 -0.00634 0.00317 0.00305 0.01229 0.00454 0.02005 0.01741 -0.01034 0.00104 0.00989 -0.00572 0.00169 0.00238 0.00094 0.00004 -0.00001 -0.00044 0.00013 -0.00026 0.00166 -0.00013 0.00103 -0.00008 0.00116 -0.00045 0.00012 -0.00021 0.00000 0.00063 0.00000 0.00013 0.00329 0.00768 -0.02119 0.00194 -0.00070 -0.01660 -0.00886 0.04010 -0.00079 -0.02420 -0.05901 0.02377 0.00020 -0.16083 0.00032 0.02408 -0.05825 -0.00005 -0.04097 0.00001 -0.02122 0.00003 -0.02604 -0.00002 0.00001 -0.07062 -0.00001 0.17396 0.00005 0.41694 -0.26872 0.49991 -0.94507 0.34283 0.35942 0.05009 -0.00029 0.70730 0.00089 1.07104 0.00262 -1.54668 0.51313 2.72782 0.00082 -0.76897 0.09278 -0.60429 0.00166 1.81279 0.26051 -0.18216 -1.06359 -1.42651 0.00082 -1.88904 0.39399 -0.35450 0.00032 0.92080 0.01603 0.00018 -0.00463 -0.38529 -0.96892 -0.06558 0.35426 1.06052 1.09872 -1.00607 1.27080 2.26481 -1.90292 -3.36944 0.25733 0.71593 -0.00001 -0.03026 0.00002 -0.01009 -0.05985 0.06212 -0.03596 -0.07886 -0.05904 0.01115 0.03311 -0.03232 -0.03847 0.03142 -0.06059 -0.00708 -0.01754 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S 0.74384 1.22400 0.97474 1.00957 1.10240 0.89685 1.80184 1.78459 1.80191 0.22634 0.22802 0.22721 0.92411 0.70135 0.91478 0.85713 0.48995 0.92247 0.74384 1.22401 0.97472 1.00944 1.09862 0.90675 1.79251 1.79350 1.80251 0.22733 0.22732 0.22721 0.80274 0.81372 0.92194 0.69526 0.69725 0.93608 1.13246 0.85916 0.96249 0.89482 0.99321 1.16051 1.25586 0.17820 0.34868 0.46893 1.13247 0.85917 0.98258 0.81512 1.16813 1.22721 1.01114 0.26003 0.32298 0.34157 1.17435 0.81410 0.76916 0.21145 0.87167 0.83189 0.86400 -0.30182 -0.05259 0.18473 1.17441 0.81411 0.76614 0.49110 0.93576 0.92965 0.74896 0.03842 0.12731 0.22361 1.17435 0.81418 0.75951 0.50933 0.95510 0.89338 0.78384 0.04827 0.11855 0.23593 1.17459 0.81394 0.80649 0.24986 0.80674 0.90526 0.76390 0.09154 0.12566 0.15594 1.17419 0.81408 0.73588 0.83360 0.91495 0.81225 0.92200 0.11992 0.04345 0.28549 0.51133 0.21125 0.51018 0.20812 1.8832 -3.7889 -0.0002 4.2311 -69.3170 -61.6582 -64.2491 6.6557 0.0009 -0.0002 -4.2422 3.4166 0.8257 6.6557 0.0009 -0.0002 -83.4816 -20.9816 -0.0018 -29.3721 -21.9208 -0.0009 -36.2159 -0.6870 -0.0002 0.0015 -1729.6966 -530.9080 -65.2250 24.2471 -0.0111 -5.8649 -0.0084 -0.0182 -0.0110 -354.4267 -287.0784 -110.2177 -0.0066 -0.0045 -11.3459 0 0 0 0 0 0 0 0 0 0 0 162.95829999999995 AuxInfo=1/0/N:6,7,5,8,9,1,2,4,3/E:(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11ClClOO1C3C3C3C3C3HH/rB:;;;s3;s5;s6;s3s4s7;s1s2s5;s6;s7;/rC:;;;;;;;;;;; 0.000000 3.033147 0.000000 3.067066 4.084139 0.000000 5.371298 6.251283 2.368657 0.000000 2.767887 2.764551 1.410041 3.490994 0.000000 4.182549 3.251858 2.346429 3.544438 1.460888 0.000000 5.010652 4.595987 2.363770 2.493393 2.296381 1.372892 0.000000 4.539208 5.058168 1.483958 1.236069 2.323239 2.329032 1.477994 0.000000 1.777574 1.796759 2.417019 4.729564 1.368026 2.558535 3.631310 3.631548 0.000000 4.702119 2.980529 3.382379 4.584136 2.256377 1.089140 2.216034 3.391784 2.940333 0.000000 6.095453 5.456630 3.403527 2.903600 3.361604 2.219624 1.088550 2.253564 4.667289 2.719218 0.000000 2.1143159 0.7282441 0.5416730 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= 107 107 107 108 108 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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= 2211 NPrTT= 10924 LenC2= 2006 LenP2D= 6950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 106 106 106 106 106 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1261.42704191811 -1260.50095628363 0.926085634480 -1261.30100061088 -0.800044327258 -1261.64400378999 -0.343003179107 -1261.63816976058 0.005834029407 -1261.63870478188 -0.000535021295 -1261.65236843493 -0.013663653051 -1261.65278880245 -0.000420367520 -1261.65282934236 -0.000040539907 -1261.65283255638 -0.000003214019 -1261.65284797516 -0.000015418788 -1261.65284810306 -0.000000127892 -1261.65284801378 0.000000089277 -1261.65284813999 -0.000000126214 -1261.65284815098 -0.000000010989 -1261.65284815209 -0.000000001107 -1261.65284815213 -0.000000000040 -1261.65284815212 0.000000000005 -1261.65284815214 -0.000000000015 -1261.65284815 19 1.258349639717e+03 -4.109954194759e+03 1.027730705833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626653. IVT= 56192 IEndB= 56192 NGot= 402653184 MDV= 383958428 LenX= 383958428 LenY= 383945887 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.40897718e-01 -1.49066458e+00 -9.26867075e-05 1 2 3 4 5 6 7 8 9 10 11 17 17 8 8 6 6 6 6 6 1 1 0.014051498 0.052773247 0.000002247 0.035461464 -0.041123532 -0.000001433 0.012794036 0.000931476 -0.000018818 -0.072034839 0.037163841 -0.000005866 -0.026122709 -0.011111263 -0.000006477 0.033432078 0.007405568 0.000006112 -0.025536902 0.013032697 -0.000021833 0.049840074 -0.037353354 0.000042915 -0.019000616 -0.009658040 0.000003762 0.000851372 -0.006237411 0.000001470 -0.003735454 -0.005823229 -0.000002077 0.072034839 0.024548860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1261.66865325590 -1261.66867508567 -0.000021829771 -1261.66865533838 0.000019747287 -1261.66868043134 -0.000025092955 -1261.66868181655 -0.000001385209 -1261.66868185131 -0.000000034764 -1261.66868188669 -0.000000035378 -1261.66868188776 -0.000000001067 -1261.66868188781 -0.000000000056 -1261.66868188780 0.000000000009 -1261.66868188781 -0.000000000005 -1261.66868189 11 1.257620455586e+03 -4.079195041971e+03 1.012793151318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626653. IVT= 56192 IEndB= 56192 NGot= 402653184 MDV= 383958428 LenX= 383958428 LenY= 383945887 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= 6105 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 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 -100.757210 -100.753057 -18.838474 -18.790684 -10.052255 -10.047010 -10.018250 -9.970692 -9.958766 -9.235843 -9.231561 -7.062235 -7.058092 -7.047497 -7.047287 -7.043507 -7.042562 -1.037516 -0.978803 -0.868895 -0.801078 -0.779028 -0.721372 -0.609658 -0.564810 -0.537067 -0.491426 -0.447769 -0.441721 -0.438649 -0.403746 -0.394318 -0.385815 -0.350794 -0.333236 -0.326746 -0.315550 -0.302564 -0.294246 -0.258776 -0.234599 -0.140862 -0.079088 -0.036694 -0.027118 0.002934 0.065338 0.093536 0.108879 0.126408 0.142718 0.178897 0.209004 0.231018 0.248580 0.283145 0.297064 0.304970 0.308279 0.328499 0.345208 0.361950 0.370418 0.383526 0.398410 0.408865 0.435650 0.452165 0.492158 0.547994 0.587807 0.597301 0.624688 0.648655 0.662672 0.673823 0.702671 0.712234 0.721515 0.760009 0.765626 0.790410 0.831159 0.881786 0.895537 0.916340 1.042373 1.073022 1.136819 1.148663 1.306972 1.625526 1.687126 5.819538 5.838896 5.843257 5.848077 5.870928 5.873186 8.671887 8.809440 22.211851 22.381652 22.454448 22.603662 22.658525 41.487298 41.509450 217.558419 217.716008 137.016875 137.016904 29.115671 29.116682 15.957157 15.957364 15.955748 15.954837 15.954721 21.398551 21.398686 20.478725 20.478574 20.498602 20.498368 20.498427 20.499232 2.436705 2.735958 2.473031 3.014081 1.961091 2.139541 1.938877 1.963253 1.646118 1.938646 2.011368 1.749766 1.379786 1.686764 2.350770 1.641532 2.331372 2.039170 2.377475 2.424086 2.577785 1.652462 2.467692 2.077774 1.819624 3.089369 2.752162 2.250482 1.819357 2.565338 1.679000 1.483410 1.863848 1.295016 1.529097 1.930997 1.260920 1.816355 1.391721 1.814094 1.272590 1.472849 2.432188 2.100547 1.516006 2.017046 2.083676 2.165485 1.504793 1.999683 2.340176 3.332251 2.785592 2.642133 3.275565 3.251480 2.969011 3.078124 2.850837 2.774633 2.454639 2.808929 2.872617 2.671718 2.718445 2.736425 2.819159 3.080865 2.826420 3.855744 3.475600 2.768394 3.500490 2.746714 5.142905 5.425664 16.511622 16.513835 16.562734 16.526615 16.583491 16.511532 34.807868 34.882089 57.402686 57.407594 57.389242 57.403046 57.387895 105.846782 105.841622 561.811081 561.984699 1.257620455586D+03 PT176.200S 2018-02-20T12:27:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O O C C C C C H H 0.168916 0.105254 -0.254317 -0.120404 0.633055 -0.249470 -0.292448 0.106088 -0.655802 0.277425 0.281703 0.00000 -10.04701 -10.01825 -9.97069 -9.95877 -9.23584 -9.23156 -7.06223 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-0.82261 -0.74736 -0.45497 0.10502 0.00025 0.78789 -0.00082 0.88103 0.00010 -1.50396 -1.13686 2.29317 -0.00121 -0.86001 0.67658 0.15265 -0.00115 1.73988 0.35959 0.36271 1.17089 1.78699 -1.72367 0.00048 0.42110 -0.00024 -0.27876 0.83471 0.25493 -0.00157 -0.20333 -0.00224 -0.91230 -0.06334 0.32784 0.88283 -1.24651 0.47280 -1.19148 2.64546 -1.65971 -3.37526 0.30692 0.64276 0.00002 0.00000 0.00018 -0.06691 0.04023 -0.04475 -0.04180 -0.08382 -0.05322 0.00242 -0.01847 -0.02898 -0.04205 0.04121 -0.04933 -0.00808 -0.01852 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S 0.74387 1.22396 0.97513 1.00986 1.10477 0.90660 1.80123 1.78310 1.80222 0.22671 0.22858 0.22744 0.91226 0.67636 0.91565 0.87293 0.53348 0.93860 0.74386 1.22397 0.97511 1.00975 1.10085 0.91701 1.79270 1.79129 1.80275 0.22769 0.22794 0.22745 0.79980 0.77998 0.92182 0.74435 0.70679 0.95243 1.13250 0.85913 0.96478 0.90266 0.97776 1.15561 1.25533 0.18977 0.34823 0.46851 1.13257 0.85908 0.98649 0.84256 1.11601 1.23972 1.00815 0.25949 0.35417 0.35473 1.17439 0.81412 0.77295 0.21790 0.86643 0.83592 0.85328 -0.32027 -0.04430 0.18889 1.17443 0.81413 0.76647 0.50171 0.92879 0.93049 0.74299 0.04353 0.12082 0.22694 1.17439 0.81419 0.76076 0.51576 0.94358 0.89561 0.77597 0.05118 0.11266 0.23908 1.17467 0.81397 0.80642 0.26606 0.79566 0.88676 0.75255 0.07952 0.12296 0.16603 1.17445 0.81409 0.72663 0.90158 0.87312 0.75170 0.89370 0.09408 0.05122 0.28548 0.50703 0.21487 0.50587 0.21324 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O O C C C C C H H 0.117249 0.054448 -0.254292 -0.152972 0.640694 -0.250291 -0.283186 0.135409 -0.566050 0.278101 0.280891 0.00000 7.31485983e-01 -1.50902285e+00 7.19363590e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8593 -3.8356 0.0002 4.2624 -70.8318 -61.3204 -64.7859 6.7597 -0.0004 0.0007 -5.1857 4.3256 0.8601 6.7597 -0.0004 0.0007 -83.3325 -20.4738 0.0001 -29.9656 -22.0563 0.0012 -37.5397 -0.5181 -0.0010 -0.0012 -1838.1046 -558.6371 -66.2078 29.6834 0.0016 0.0916 -0.0007 0.0026 -0.0045 -369.6972 -303.5409 -116.1659 0.0023 0.0029 -9.9281 0 -1261.6686819 3.174E-9 3.542E-4 -3.855475,3.2159936,0.6394814,5.0257035,-0.0003144,0.0005104 C01 [X(C5H2Cl2O2)] 0.731486 -1.5090228 0.0000719 @ 0.000080721 -0.000339600 -0.000001578 0.000084658 0.000100844 -0.000001313 0.000576669 0.000210882 0.000016548 0.000687468 0.000086453 0.000024283 0.000312540 0.000641796 0.000007502 0.000012294 -0.000321201 -0.000010903 0.000113234 0.000408420 0.000025979 -0.001175611 -0.000682702 -0.000066523 -0.000677117 0.000062419 0.000003947 -0.000107704 -0.000061647 -0.000001385 0.000092845 -0.000105664 0.000003443 162.95829999999995 AuxInfo=1/0/N:6,7,5,8,9,1,2,4,3/E:(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11ClClOO1C3C3C3C3C3HH/rB:;;;s3;s5;s6;s3s4s7;s1s2s5;s6;s7;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000260028 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C5H2Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.95829999999995 0 1 AuxInfo=1/0/N:6,7,5,8,9,1,2,4,3/E:(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11ClClOO1C3C3C3C3C3HH/rB:;;;s3;s5;s6;s3s4s7;s1s2s5;s6;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23097.inp" -scrdir="/scratch/" chk=000260028-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 000260028 1 2 3 4 5 6 7 8 9 10 11 35 35 16 16 12 12 12 12 12 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001172 0.000355 0.004684 0.001877 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.914099e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 547.1127393237 110 248 110 41 41 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 162.95829999999995 AuxInfo=1/0/N:6,7,5,8,9,1,2,4,3/E:(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11ClClOO1C3C3C3C3C3HH/rB:;;;s3;s5;s6;s3s4s7;s1s2s5;s6;s7;/rC:;;;;;;;;;;; 0.000000 3.033147 0.000000 3.067067 4.084139 0.000000 5.371298 6.251283 2.368657 0.000000 2.767888 2.764550 1.410041 3.490994 0.000000 4.182549 3.251857 2.346429 3.544438 1.460887 0.000000 5.010652 4.595986 2.363770 2.493394 2.296380 1.372892 0.000000 4.539208 5.058168 1.483958 1.236070 2.323239 2.329032 1.477994 0.000000 1.777575 1.796759 2.417019 4.729564 1.368026 2.558534 3.631310 3.631548 0.000000 4.702119 2.980528 3.382379 4.584136 2.256377 1.089140 2.216033 3.391784 2.940332 0.000000 6.095454 5.456630 3.403527 2.903601 3.361603 2.219625 1.088550 2.253565 4.667289 2.719218 0.000000 C5H2Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 162.95829999999995 AuxInfo=1/0/N:6,7,5,8,9,1,2,4,3/E:(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11ClClOO1C3C3C3C3C3HH/rB:;;;s3;s5;s6;s3s4s7;s1s2s5;s6;s7;/rC:;;;;;;;;;;; 2.1143158 0.7282440 0.5416730 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= 2211 NPrTT= 10924 LenC2= 2006 LenP2D= 6950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 107 107 107 107 107 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1261.43544515967 -1261.25307395108 0.182371208587 -1261.29271224692 -0.039638295840 -1261.11768328948 0.175028957441 -1261.65381072731 -0.536127437823 -1261.64146673618 0.012343991123 -1261.66449440645 -0.023027670265 -1261.66838736644 -0.003892959990 -1261.66851305112 -0.000125684687 -1261.66854599010 -0.000032938977 -1261.66854762662 -0.000001636517 -1261.66868624938 -0.000138622764 -1261.66868526365 0.000000985734 -1261.66868613325 -0.000000869598 -1261.66868637895 -0.000000245704 -1261.66868652526 -0.000000146310 -1261.66868652922 -0.000000003957 -1261.66868652962 -0.000000000401 -1261.66868652965 -0.000000000030 -1261.66868652966 -0.000000000009 -1261.66868653 20 1.257620455427e+03 -4.079195023853e+03 1.012793142573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19626829. IVT= 56368 IEndB= 56368 NGot= 939524096 MDV= 920829164 LenX= 920829164 LenY= 920816623 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= 6105 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19594034. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 7.86D-15 2.78D-09 XBig12= 9.20D+02 2.86D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 7.86D-15 2.78D-09 XBig12= 2.55D+02 2.99D+00. 33 vectors produced by pass 2 Test12= 7.86D-15 2.78D-09 XBig12= 2.12D+00 3.90D-01. 33 vectors produced by pass 3 Test12= 7.86D-15 2.78D-09 XBig12= 5.44D-03 1.56D-02. 33 vectors produced by pass 4 Test12= 7.86D-15 2.78D-09 XBig12= 3.36D-06 4.59D-04. 12 vectors produced by pass 5 Test12= 7.86D-15 2.78D-09 XBig12= 4.12D-10 2.85D-06. 2 vectors produced by pass 6 Test12= 7.86D-15 2.78D-09 XBig12= 8.34D-14 5.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 179 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.460 -1.586 83.973 0.001 -0.001 29.084 435.553 3.511 165.232 0.005 0.001 40.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT209S 2018-02-20T12:28:20.000+01:00 -100.75721 -100.75306 -18.83847 -18.79068 -10.05226 -10.04701 -10.01825 -9.97069 -9.95877 -9.23584 -9.23156 -7.06223 -7.05809 -7.04750 -7.04729 -7.04351 -7.04256 -1.03752 -0.97880 -0.86889 -0.80108 -0.77903 -0.72137 -0.60966 -0.56481 -0.53707 -0.49143 -0.44777 -0.44172 -0.43865 -0.40375 -0.39432 -0.38582 -0.35079 -0.33324 -0.32675 -0.31555 -0.30256 -0.29425 -0.25878 -0.23460 -0.14086 -0.07909 -0.03669 -0.02712 0.00293 0.06534 0.09354 0.10888 0.12641 0.14272 0.17890 0.20900 0.23102 0.24858 0.28315 0.29706 0.30497 0.30828 0.32850 0.34521 0.36195 0.37042 0.38352 0.39841 0.40887 0.43565 0.45216 0.49216 0.54799 0.58780 0.59730 0.62469 0.64865 0.66267 0.67381 0.70267 0.71224 0.72152 0.76001 0.76563 0.79041 0.83116 0.88179 0.89554 0.91634 1.04238 1.07302 1.13682 1.14866 1.30697 1.62553 1.68712 5.81954 5.83890 5.84326 5.84807 5.87093 5.87318 8.67189 8.80944 22.21185 22.38165 22.45445 22.60366 22.65852 41.48730 41.50945 217.55842 217.71601 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O O C C C C C H H 0.117246 0.054450 -0.254291 -0.152973 0.640683 -0.250281 -0.283193 0.135411 -0.566044 0.278099 0.280893 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl O O C C C C C 0.117246 0.054450 -0.254291 -0.152973 0.640683 0.027818 -0.002300 0.135411 -0.566044 0.00000 -7.15119096e-01 -1.51685415e+00 -7.20247976e-05 1.49459542e+02 -1.58570523e+00 8.39726610e+01 6.12794408e-04 -7.01076560e-04 2.90844212e+01 -0.0027 -0.0023 -0.0015 3.7834 7.7393 8.4230 91.1126 124.6019 125.4461 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 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 91.1090 124.6005 125.4422 233.0029 274.3033 334.3896 391.0812 396.5643 498.7936 597.5751 659.4717 691.9038 732.9871 799.4319 807.4643 877.6875 930.9138 937.1348 1036.3705 1083.4001 1219.8228 1319.2997 1542.9666 1628.8373 1722.0023 3216.9257 3243.8047 9.0184 15.0444 8.9545 18.4491 6.1653 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