Gaussian 09 GINC-KIMIK2022 CBGUSER 000286979 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 142.97019999999998 0 1 AuxInfo=1/0/N:8,7,6,5,3,4,1,2/E:(7,8)/rA:18ClClCCCCCCHHHHHHHHHH/rB:;;s1s2s3;s3s4;s3;s3;s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9901.inp" -scrdir="/scratch/" chk=000286979.chk nprocshared=4 mem=7GB #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 000286979 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 4 4 4 5 6 7 5 9 10 8 11 12 13 14 15 16 17 18 1.7316 1.7339 1.5365 1.5346 1.5198 1.5082 1.5057 1.0896 1.0902 1.5268 1.1098 1.1098 1.098 1.0993 1.0981 1.0968 1.0965 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 1 1 1 2 2 3 3 4 4 9 3 3 3 8 8 11 3 3 3 13 13 14 6 6 6 16 16 17 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 6 7 7 2 3 5 3 5 9 10 9 10 10 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 118.8226 116.5267 118.6364 118.7271 114.3605 110.2081 121.0201 119.417 118.9797 118.971 120.1541 119.6589 119.6905 119.4614 109.8152 111.8639 111.1637 109.1638 108.9235 110.2499 105.2733 112.8864 110.7798 111.3707 106.9259 106.9476 107.6566 111.4359 111.8813 111.0022 107.343 107.5536 107.4019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 1 1 2 2 3 3 3 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 1 2 1 2 9 10 9 10 8 11 12 8 11 12 8 11 12 13 14 15 13 14 15 13 14 15 9 10 9 10 16 17 18 16 17 18 16 17 18 0.7897 143.3334 -142.4236 0.1201 -142.5596 -1.1196 4.078 145.518 147.3761 25.3664 -90.3293 79.3861 -42.6236 -158.3193 -68.6505 169.3398 53.6441 -49.6991 70.1808 -170.0272 17.4599 137.3397 -102.8682 165.4655 -74.6547 45.1374 138.7582 -1.6182 -1.19 -141.5665 -56.6377 63.547 -176.492 66.6478 -173.1676 -53.2066 -178.3092 -58.1245 61.8364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 108 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 18 18 18 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= 2926 NPrTT= 13726 LenC2= 2796 LenP2D= 9499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.37D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00361 0.00439 0.01987 0.02135 0.03022 0.03642 0.03952 0.04317 0.04915 0.05401 0.05544 0.05606 0.05639 0.05866 0.08393 0.09684 0.11406 0.12262 0.14584 0.15952 0.15994 0.16011 0.16019 0.16065 0.16091 0.17838 0.19450 0.22280 0.23269 0.23997 0.25348 0.28756 0.29790 0.30172 0.30615 0.31539 0.32233 0.32638 0.32665 0.33812 0.33943 0.33957 0.34083 0.34109 0.34344 0.34831 0.35070 RFO step: Lambda=-1.58354237D-07. 1 2 3 0.00220307 0.00000275 0.00000000 0.00000230 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.50659 3.50539 2.89365 2.96725 2.90488 2.88853 2.85749 2.06828 2.06911 2.92148 2.08775 2.09405 2.08266 2.08959 2.08721 2.08995 2.08718 2.08810 2.07454 2.06945 2.04887 2.06056 1.99650 1.91664 2.10345 2.07340 2.09589 2.06840 2.06837 2.06031 2.05088 2.04829 2.00446 1.96861 1.91575 1.89439 1.90737 1.91639 1.85805 1.95678 1.92702 1.91945 1.88349 1.88743 1.88777 1.93741 1.95522 1.92666 1.88339 1.88195 1.87643 0.04549 2.53743 -2.51720 -0.02526 -2.52215 0.02987 -0.01854 2.53348 2.56077 0.42942 -1.59480 1.38988 -0.74146 -2.76568 -1.13657 3.01527 0.99105 -0.51974 1.58103 -2.62029 0.65377 2.75454 -1.44678 -3.10731 -1.00655 1.07532 2.44455 -0.05832 0.04247 -2.46040 -0.98523 1.12155 -3.07109 1.15082 -3.02558 -0.93504 -3.10040 -0.99361 1.09693 0.00013 0.00014 -0.00002 0.00000 0.00001 0.00005 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00043 0.00041 -0.00003 -0.00013 0.00006 0.00014 0.00027 0.00001 -0.00002 0.00014 -0.00004 -0.00004 -0.00002 -0.00006 0.00001 0.00001 -0.00001 0.00001 -0.00027 -0.00020 0.00004 0.00006 0.00019 0.00019 -0.00014 0.00004 -0.00009 -0.00003 -0.00019 0.00010 -0.00029 0.00001 0.00023 -0.00010 -0.00010 0.00013 -0.00014 0.00009 0.00013 -0.00021 0.00004 -0.00018 0.00014 0.00014 0.00008 -0.00011 -0.00001 -0.00007 0.00009 0.00004 0.00007 -0.00018 -0.00018 0.00028 0.00027 -0.00059 -0.00027 -0.00006 0.00026 0.00181 0.00213 0.00195 0.00173 0.00204 0.00186 0.00126 0.00158 0.00140 0.00043 0.00050 0.00052 0.00054 0.00061 0.00063 0.00101 0.00107 0.00109 0.00033 0.00032 -0.00002 -0.00003 0.00097 0.00100 0.00104 0.00067 0.00070 0.00074 0.00081 0.00083 0.00087 0.00020 0.00024 0.00001 0.00011 0.00001 0.00010 -0.00012 -0.00001 -0.00006 0.00001 0.00005 -0.00003 -0.00007 -0.00002 -0.00001 -0.00002 -0.00005 -0.00003 -0.00049 0.00038 0.00013 -0.00004 0.00004 -0.00030 0.00007 0.00001 0.00045 -0.00012 -0.00009 -0.00001 -0.00032 0.00012 0.00018 0.00003 -0.00004 0.00002 -0.00004 0.00009 -0.00007 0.00012 -0.00035 0.00026 0.00003 -0.00004 -0.00001 -0.00003 -0.00006 0.00000 0.00007 -0.00002 0.00004 -0.00035 -0.00008 -0.00024 0.00002 -0.00103 -0.00083 -0.00081 -0.00061 0.00170 0.00176 0.00185 0.00190 0.00196 0.00205 0.00172 0.00178 0.00187 0.00025 0.00012 0.00005 0.00028 0.00015 0.00008 0.00052 0.00040 0.00033 -0.00014 -0.00017 0.00057 0.00054 0.00009 0.00012 0.00013 0.00003 0.00006 0.00007 -0.00002 0.00001 0.00002 0.00063 0.00065 -0.00002 -0.00002 0.00006 0.00024 0.00014 0.00000 -0.00007 0.00015 0.00001 -0.00007 -0.00009 -0.00008 0.00000 0.00000 -0.00006 -0.00003 -0.00076 0.00019 0.00017 0.00002 0.00023 -0.00012 -0.00007 0.00005 0.00036 -0.00016 -0.00027 0.00008 -0.00060 0.00013 0.00041 -0.00007 -0.00015 0.00015 -0.00017 0.00018 0.00006 -0.00009 -0.00031 0.00008 0.00017 0.00010 0.00007 -0.00014 -0.00007 -0.00006 0.00016 0.00002 0.00011 -0.00053 -0.00027 0.00003 0.00029 -0.00162 -0.00110 -0.00087 -0.00035 0.00351 0.00389 0.00380 0.00363 0.00400 0.00392 0.00298 0.00335 0.00327 0.00068 0.00062 0.00056 0.00082 0.00076 0.00071 0.00153 0.00147 0.00142 0.00019 0.00015 0.00055 0.00051 0.00106 0.00112 0.00117 0.00070 0.00076 0.00081 0.00078 0.00084 0.00089 3.50722 3.50604 2.89364 2.96723 2.90495 2.88877 2.85763 2.06828 2.06904 2.92163 2.08776 2.09399 2.08257 2.08950 2.08720 2.08995 2.08712 2.08808 2.07378 2.06963 2.04905 2.06058 1.99673 1.91652 2.10337 2.07345 2.09626 2.06825 2.06809 2.06039 2.05028 2.04842 2.00487 1.96854 1.91560 1.89454 1.90720 1.91657 1.85811 1.95668 1.92671 1.91953 1.88366 1.88752 1.88784 1.93727 1.95515 1.92660 1.88355 1.88197 1.87654 0.04496 2.53716 -2.51716 -0.02496 -2.52377 0.02877 -0.01941 2.53313 2.56428 0.43331 -1.59099 1.39351 -0.73746 -2.76176 -1.13359 3.01862 0.99432 -0.51906 1.58164 -2.61972 0.65460 2.75530 -1.44607 -3.10578 -1.00508 1.07674 2.44474 -0.05817 0.04301 -2.45990 -0.98417 1.12267 -3.06992 1.15152 -3.02482 -0.93423 -3.09961 -0.99277 1.09782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000026 0.009621 0.002203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.112187e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 4 4 4 5 6 7 5 9 10 8 11 12 13 14 15 16 17 18 1.8556 1.855 1.5313 1.5702 1.5372 1.5285 1.5121 1.0945 1.0949 1.546 1.1048 1.1081 1.1021 1.1058 1.1045 1.106 1.1045 1.105 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 4 4 5 5 6 1 1 1 2 2 3 3 4 4 9 3 3 3 8 8 11 3 3 3 13 13 14 6 6 6 16 16 17 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 6 7 7 2 3 5 3 5 9 10 9 10 10 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 118.8624 118.5705 117.3918 118.0612 114.3911 109.8154 120.5186 118.7968 120.0859 118.5108 118.5086 118.0468 117.5068 117.3586 114.8474 112.793 109.7644 108.5404 109.2845 109.801 106.4584 112.115 110.4099 109.9764 107.9163 108.1416 108.1611 111.0053 112.0259 110.3896 107.9105 107.8279 107.5118 -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 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 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 1 1 2 2 3 3 3 11 11 11 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 1 2 1 2 9 10 9 10 8 11 12 8 11 12 8 11 12 13 14 15 13 14 15 13 14 15 9 10 9 10 16 17 18 16 17 18 16 17 2.6062 145.3837 -144.2247 -1.4472 -144.5087 1.7115 -1.0625 145.1577 146.721 24.604 -91.3751 79.6345 -42.4826 -158.4617 -65.1208 172.7621 56.783 -29.7787 90.5861 -150.1314 37.4585 157.8233 -82.8942 -178.036 -57.6712 61.6113 140.0625 -3.3414 2.4331 -140.9708 -56.4496 64.2603 -175.9606 65.9371 -173.3529 -53.5739 -177.6396 -56.9296 -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 0 142.97019999999998 AuxInfo=1/0/N:8,7,6,5,3,4,1,2/E:(7,8)/rA:18ClClCCCCCCHHHHHHHHHH/rB:;;s1s2s3;s3s4;s3;s3;s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.842408 0.000000 2.846294 2.819377 0.000000 1.731599 1.733938 1.536480 0.000000 2.797645 2.793368 1.534562 1.505715 0.000000 3.165249 4.120810 1.519758 2.630954 2.626770 0.000000 4.101493 3.054751 1.508202 2.589469 2.618083 2.544644 0.000000 4.555083 5.339362 2.523657 3.877673 3.330522 1.526761 3.134381 0.000000 3.701924 2.941213 2.285136 2.253787 1.089572 3.543968 2.833562 4.017220 0.000000 2.946148 3.709812 2.280154 2.251761 1.090196 2.828984 3.542081 3.317924 1.783543 0.000000 2.658022 4.382811 2.181584 2.728987 2.808471 1.109839 3.495467 2.159117 3.860163 2.673033 0.000000 3.500744 4.364701 2.156089 3.133198 3.521212 1.109819 2.749532 2.176152 4.405601 3.860835 1.764191 0.000000 4.514522 2.810466 2.183646 2.825973 2.716773 3.495064 1.097992 4.015537 2.513793 3.743805 4.345278 3.811251 0.000000 4.239747 3.088312 2.158568 2.944018 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0.01042 0.04288 -0.04177 -0.03717 -0.10172 0.11469 -0.02786 -0.05916 0.07946 0.07695 -0.02205 0.00131 0.01656 -0.03064 0.02427 0.05739 0.05543 -0.48695 0.07590 0.26321 0.47149 0.41498 -0.32759 -1.17793 0.69734 0.08827 -0.01579 1.07252 -0.41307 -0.15999 0.85448 0.74355 -0.50031 0.33091 -0.06364 0.40251 -0.96905 -0.18420 -0.07815 -0.52941 0.13929 -0.41466 -0.02539 -0.07770 0.49511 -0.55019 -0.30888 0.78534 0.69329 -1.03781 0.48736 -0.28621 -0.32912 0.04436 -0.28321 0.11514 -0.16393 -0.76873 -0.80536 0.10827 0.53989 -0.69596 -0.09669 0.26429 -1.32514 -0.55912 1.90440 0.68081 -0.74133 -0.43058 -0.61362 -0.75422 0.47349 0.15746 0.03000 0.01848 -0.01821 -0.00788 0.06832 0.00192 -0.08988 -0.04637 -0.08831 -0.03657 0.07611 -0.09143 -0.00834 0.08378 -0.01736 -0.01025 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22404 0.97428 1.01049 1.08650 0.92129 1.80191 1.78587 1.80119 0.22694 0.22833 0.22720 0.91781 0.71289 0.90679 0.90838 0.55957 0.90222 0.74382 1.22404 0.97424 1.01060 1.08656 0.91513 1.79117 1.79523 1.80258 0.22782 0.22748 0.22713 0.78194 0.83231 0.92393 0.66730 0.75612 0.93647 1.17431 0.81412 0.73922 0.38368 0.83585 0.89293 0.86724 -0.14479 -0.04664 0.00180 1.17424 0.81404 0.71827 0.79586 0.85780 0.78595 0.97602 0.12598 0.08003 0.19583 1.17421 0.81434 0.73292 0.58163 0.88829 0.95522 0.84811 0.15161 0.28726 0.07846 1.17427 0.81422 0.72512 0.63510 0.85665 0.90807 0.90716 0.05345 0.17726 0.16476 1.17419 0.81428 0.72476 0.70811 0.93611 0.86654 0.93194 0.23819 0.13353 0.23153 1.17422 0.81435 0.72596 0.67841 0.88272 0.92503 0.91383 0.15593 0.22778 0.20898 0.51153 0.22930 0.51136 0.22868 0.51039 0.27572 0.51160 0.27435 0.51167 0.25587 0.51047 0.25716 0.51320 0.26169 0.51376 0.26188 0.51591 0.27055 0.51418 0.26110 2.2882 0.6567 -0.7953 2.5099 -66.6808 -63.0110 -61.8034 -0.9556 1.3283 0.3894 -2.8491 0.8208 2.0283 -0.9556 1.3283 0.3894 66.5481 11.5935 -21.6026 21.7377 4.0944 -4.8413 19.6184 3.9719 -6.8036 0.6963 -1183.6606 -556.3644 -209.9727 -15.6636 35.6385 -8.6156 10.4219 35.8463 17.0796 -283.4715 -236.1095 -128.0409 4.2332 10.6158 -5.4312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.97019999999998 AuxInfo=1/0/N:8,7,6,5,3,4,1,2/E:(7,8)/rA:18ClClCCCCCCHHHHHHHHHH/rB:;;s1s2s3;s3s4;s3;s3;s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.036095 0.000000 2.945142 2.938276 0.000000 1.855608 1.854970 1.531255 0.000000 2.903965 2.899162 1.570199 1.512118 0.000000 3.226157 4.266785 1.537197 2.641998 2.655083 0.000000 4.255436 3.203161 1.528546 2.630575 2.657082 2.576837 0.000000 4.637619 5.503520 2.567943 3.910584 3.380992 1.545980 3.155644 0.000000 3.805794 2.977425 2.303028 2.239003 1.094488 3.572722 2.838238 4.080182 0.000000 2.982591 3.805195 2.298074 2.237655 1.094925 2.820751 3.571504 3.348625 1.844963 0.000000 2.671017 4.499598 2.175336 2.714063 2.796492 1.104787 3.514622 2.176869 3.854830 2.615479 0.000000 3.545503 4.508914 2.161987 3.143227 3.548891 1.108124 2.791721 2.186013 4.427411 3.847604 1.772624 0.000000 4.551410 2.720433 2.195329 2.761725 2.812475 3.536528 1.102098 4.157662 2.627293 3.865398 4.352351 3.798012 0.000000 4.516317 3.529994 2.176702 3.148776 3.562418 2.824792 1.105763 3.528812 3.867878 4.438553 3.794858 2.585053 1.785249 0.000000 5.098535 4.215834 2.170237 3.502445 3.104053 2.847932 1.104503 2.838814 3.158781 3.857900 3.869414 3.167418 1.786779 1.789968 0.000000 4.818912 5.639120 2.810356 4.011812 3.089081 2.199760 3.503994 1.105955 3.659732 2.845181 2.568844 3.110667 4.336150 4.149101 3.090150 0.000000 5.382322 5.739634 2.885827 4.388321 3.880203 2.211484 2.897964 1.104486 4.379398 4.079813 3.108483 2.534805 3.908740 3.166186 2.294478 1.787269 0.000000 5.138335 6.409563 3.520297 4.744505 4.317818 2.191199 4.169463 1.104977 5.096376 4.115826 2.479582 2.548219 5.208591 4.381580 3.866599 1.786727 1.781944 0.000000 1.8496678 1.0423562 0.7629809 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 13726 LenC2= 2779 LenP2D= 9429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.64D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1153.98400992874 -1154.01910997167 -0.035100042931 -1154.19403889811 -0.174928926436 -1154.19913580305 -0.005096904941 -1154.20463075101 -0.005494947962 -1154.20471150868 -0.000080757673 -1154.20473916140 -0.000027652717 -1154.20473976805 -0.000000606650 -1154.20484092052 -0.000101152471 -1154.20484112623 -0.000000205711 -1154.20484112143 0.000000004799 -1154.20484113505 -0.000000013615 -1154.20484113556 -0.000000000515 -1154.20484113559 -0.000000000027 -1154.20484113559 -0.000000000003 -1154.20484114 15 1.150957185342e+03 -3.828406423554e+03 9.739573252550e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24049519. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.00241033e-01 2.58359575e-01 -3.12908044e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.007702172 -0.052711726 0.016592975 -0.040066426 0.037576310 0.007982995 -0.002613157 -0.003007259 0.004764975 0.037004950 0.011865710 -0.020612529 0.003813274 -0.001456476 -0.017567057 -0.000735351 -0.009323327 0.005897319 0.000944422 0.011135924 0.001425393 0.005742092 0.000474951 -0.000570471 -0.003285978 0.006398282 0.001705705 0.001032518 -0.006717544 0.003199417 -0.001139927 0.003091353 -0.000959153 0.000275667 0.001197098 -0.000749812 -0.002391844 0.001041671 -0.001945419 -0.000240705 0.000338129 0.004588898 0.004006950 -0.000001330 -0.001003501 -0.001223358 -0.001133456 -0.005792238 0.002512619 0.004702834 0.000976798 0.004066425 -0.003471144 0.002065704 0.052711726 0.012944433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1154.21849722837 -1154.21871004274 -0.000212814371 -1154.21870845837 0.000001584374 -1154.21871069365 -0.000002235281 -1154.21881285484 -0.000102161192 -1154.21881299605 -0.000000141211 -1154.21881298365 0.000000012405 -1154.21881300987 -0.000000026220 -1154.21881301050 -0.000000000633 -1154.21881301057 -0.000000000072 -1154.21881301058 -0.000000000007 -1154.21881301059 -0.000000000007 -1154.21881301 12 1.150364606994e+03 -3.795973203838e+03 9.581488474843e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24047907. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 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 -100.703631 -100.703342 -10.017497 -9.946050 -9.923916 -9.907743 -9.898705 -9.892804 -9.182500 -9.182213 -7.008563 -7.008289 -6.994617 -6.994321 -6.994068 -6.993784 -0.847934 -0.759116 -0.744874 -0.695533 -0.651149 -0.580457 -0.536177 -0.484869 -0.446835 -0.439230 -0.401361 -0.391028 -0.368207 -0.353852 -0.352004 -0.345805 -0.326760 -0.310626 -0.304151 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0.06112 1.69299 -0.12204 1.54968 -1.11300 -0.79252 -0.16089 -0.51665 0.64333 0.24521 -0.01052 -0.06810 -0.00478 0.02615 0.01920 -0.00235 -0.07046 -0.03881 -0.08851 -0.04391 0.05461 -0.10378 -0.00520 0.07736 -0.01345 -0.00835 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22400 0.97463 1.01091 1.08909 0.92456 1.80171 1.78427 1.80116 0.22736 0.22906 0.22761 0.91033 0.68464 0.90135 0.93572 0.60209 0.93160 0.74385 1.22400 0.97461 1.01096 1.08917 0.92101 1.78976 1.79467 1.80272 0.22845 0.22808 0.22748 0.75685 0.81856 0.92133 0.70262 0.79804 0.96340 1.17438 0.81411 0.74089 0.41430 0.83380 0.88935 0.84582 -0.14412 -0.04437 0.02030 1.17459 0.81393 0.71870 0.86170 0.80456 0.71825 0.95132 0.09472 0.12239 0.16717 1.17427 0.81433 0.73657 0.59505 0.87784 0.95207 0.83999 0.15540 0.27256 0.07265 1.17430 0.81422 0.72620 0.63742 0.84716 0.90549 0.90735 0.05317 0.16856 0.16827 1.17423 0.81431 0.72517 0.71501 0.93521 0.85550 0.92765 0.22583 0.13354 0.23004 1.17425 0.81438 0.72436 0.69083 0.87280 0.92136 0.90958 0.15218 0.23236 0.21235 0.50819 0.22789 0.50821 0.22778 0.51199 0.27171 0.51181 0.27269 0.50839 0.26013 0.50830 0.26573 0.50967 0.26627 0.51017 0.26859 0.51246 0.26788 0.51047 0.26659 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl C C C C C C H H H H H H H H H H -0.003931 0.004446 0.455532 -0.427335 -0.490725 -0.402136 -0.736472 -0.704448 0.263919 0.264012 0.216295 0.215499 0.231481 0.225962 0.224057 0.221241 0.219663 0.222940 0.00000 1.09975555e+00 3.26259192e-01 -3.62188314e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7953 0.8293 -0.9206 3.0576 -67.5089 -63.1909 -61.8805 -1.1926 1.5335 0.4464 -3.3155 1.0026 2.3129 -1.1926 1.5335 0.4464 75.5631 14.3788 -18.8154 24.3943 5.3497 -4.1748 22.5956 4.9435 -6.1562 0.7409 -1253.8111 -600.8847 -209.2355 -18.6638 28.0688 -10.2015 14.9742 29.4079 21.5132 -301.9037 -247.2790 -135.4374 4.9060 8.0732 -4.6541 0 -1154.218813 3.625E-9 4.922E-5 -2.4649783,0.7453763,1.719602,-0.8866489,1.1401367,0.331892 C01 [X(C6H10Cl2)] 1.0997555 0.3262592 -0.3621883 @ -0.000047711 -0.000107667 0.000062193 -0.000120464 0.000071103 0.000011538 0.000010758 0.000017751 -0.000069439 0.000189215 0.000053417 -0.000018339 0.000015217 -0.000075632 -0.000079832 -0.000052829 -0.000021557 0.000084134 0.000007678 0.000110251 -0.000008841 0.000060559 0.000020724 -0.000020295 -0.000023485 0.000018699 0.000052874 -0.000006792 0.000006162 0.000032562 0.000003820 -0.000003771 -0.000010911 -0.000016146 -0.000006907 -0.000007397 0.000026570 -0.000019674 -0.000014414 -0.000006266 -0.000019345 -0.000031601 0.000002503 -0.000003197 -0.000000375 -0.000010884 -0.000015957 0.000014150 -0.000014149 -0.000022085 0.000002381 -0.000017593 -0.000002316 0.000001613 142.97019999999998 AuxInfo=1/0/N:8,7,6,5,3,4,1,2/E:(7,8)/rA:18ClClCCCCCCHHHHHHHHHH/rB:;;s1s2s3;s3s4;s3;s3;s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000286979 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H10Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.97019999999998 0 1 AuxInfo=1/0/N:8,7,6,5,3,4,1,2/E:(7,8)/rA:18ClClCCCCCCHHHHHHHHHH/rB:;;s1s2s3;s3s4;s3;s3;s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27394.inp" -scrdir="/scratch/" chk=000286979-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 000286979 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000243 0.000068 0.094922 0.023621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.702880e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 533.2409132823 116 256 116 40 40 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.97019999999998 AuxInfo=1/0/N:8,7,6,5,3,4,1,2/E:(7,8)/rA:18ClClCCCCCCHHHHHHHHHH/rB:;;s1s2s3;s3s4;s3;s3;s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.036095 0.000000 2.945142 2.938276 0.000000 1.855608 1.854971 1.531254 0.000000 2.903965 2.899163 1.570199 1.512118 0.000000 3.226156 4.266785 1.537198 2.641997 2.655083 0.000000 4.255436 3.203161 1.528546 2.630575 2.657082 2.576838 0.000000 4.637618 5.503520 2.567943 3.910583 3.380992 1.545980 3.155644 0.000000 3.805793 2.977426 2.303028 2.239003 1.094487 3.572722 2.838238 4.080182 0.000000 2.982591 3.805195 2.298074 2.237655 1.094925 2.820752 3.571505 3.348625 1.844963 0.000000 2.671017 4.499599 2.175336 2.714063 2.796492 1.104787 3.514622 2.176869 3.854829 2.615479 0.000000 3.545503 4.508913 2.161987 3.143226 3.548890 1.108123 2.791721 2.186013 4.427410 3.847604 1.772624 0.000000 4.551410 2.720434 2.195329 2.761725 2.812475 3.536529 1.102097 4.157662 2.627293 3.865398 4.352352 3.798011 0.000000 4.516317 3.529994 2.176701 3.148776 3.562418 2.824792 1.105763 3.528811 3.867878 4.438553 3.794858 2.585052 1.785250 0.000000 5.098535 4.215834 2.170236 3.502444 3.104052 2.847932 1.104502 2.838813 3.158781 3.857900 3.869414 3.167417 1.786779 1.789968 0.000000 4.818911 5.639120 2.810356 4.011811 3.089080 2.199760 3.503994 1.105954 3.659732 2.845181 2.568844 3.110666 4.336150 4.149101 3.090150 0.000000 5.382322 5.739634 2.885828 4.388321 3.880203 2.211485 2.897965 1.104486 4.379398 4.079814 3.108484 2.534806 3.908741 3.166186 2.294478 1.787269 0.000000 5.138334 6.409563 3.520297 4.744504 4.317817 2.191199 4.169463 1.104977 5.096375 4.115826 2.479582 2.548220 5.208591 4.381579 3.866599 1.786727 1.781944 0.000000 C6H10Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.97019999999998 AuxInfo=1/0/N:8,7,6,5,3,4,1,2/E:(7,8)/rA:18ClClCCCCCCHHHHHHHHHH/rB:;;s1s2s3;s3s4;s3;s3;s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 1.8496673 1.0423562 0.7629808 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= 2926 NPrTT= 13726 LenC2= 2779 LenP2D= 9429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.64D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1154.01151419767 -1154.00256837183 0.008945825844 -1154.19876076388 -0.196192392053 -1154.21058716427 -0.011826400390 -1154.21828317239 -0.007696008124 -1154.21853365419 -0.000250481797 -1154.21860414426 -0.000070490069 -1154.21860860511 -0.000004460849 -1154.21878051511 -0.000171910001 -1154.21878068801 -0.000000172902 -1154.21878067843 0.000000009582 -1154.21878073825 -0.000000059825 -1154.21878073972 -0.000000001467 -1154.21878073989 -0.000000000166 -1154.21878073990 -0.000000000015 -1154.21878073988 0.000000000020 -1154.21878074 16 1.150364675736e+03 -3.795973170901e+03 9.581488011430e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24048099. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24039402. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.33D-15 1.75D-09 XBig12= 9.53D+01 3.46D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.33D-15 1.75D-09 XBig12= 1.31D+01 6.68D-01. 54 vectors produced by pass 2 Test12= 5.33D-15 1.75D-09 XBig12= 1.34D-01 6.04D-02. 54 vectors produced by pass 3 Test12= 5.33D-15 1.75D-09 XBig12= 8.94D-05 9.35D-04. 26 vectors produced by pass 4 Test12= 5.33D-15 1.75D-09 XBig12= 5.97D-09 7.54D-06. 3 vectors produced by pass 5 Test12= 5.33D-15 1.75D-09 XBig12= 5.13D-13 8.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 245 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.944 1.613 85.801 1.783 -0.725 64.761 140.604 4.010 146.776 6.699 -3.215 107.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT363.800S 2018-04-15T22:05:48.000+02:00 -100.70364 -100.70334 -10.01749 -9.94605 -9.92391 -9.90775 -9.89871 -9.89280 -9.18250 -9.18221 -7.00857 -7.00829 -6.99462 -6.99432 -6.99407 -6.99378 -0.84793 -0.75912 -0.74487 -0.69553 -0.65115 -0.58046 -0.53618 -0.48487 -0.44683 -0.43923 -0.40136 -0.39103 -0.36821 -0.35385 -0.35200 -0.34581 -0.32676 -0.31063 -0.30415 -0.29480 -0.26924 -0.25690 -0.25545 -0.23830 -0.05158 -0.02294 0.06133 0.08162 0.09624 0.10493 0.10889 0.12331 0.13127 0.13616 0.16924 0.17548 0.18046 0.18284 0.20027 0.20198 0.21188 0.23186 0.25235 0.26600 0.27358 0.29573 0.31779 0.32192 0.33906 0.36527 0.38518 0.39701 0.40897 0.42812 0.45107 0.46010 0.48793 0.51719 0.52521 0.55352 0.60768 0.64917 0.69542 0.71026 0.72533 0.74029 0.77942 0.85330 0.89917 0.93119 0.94038 0.98550 0.99478 1.05041 1.06032 1.06650 1.09758 1.11282 1.14199 1.17217 1.18380 1.18991 1.26226 1.36554 5.88406 5.89796 5.90223 5.90665 5.92148 5.93504 8.69535 8.77976 22.36085 22.53874 22.58925 22.59958 22.64248 22.66074 217.57970 217.67302 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl C C C C C C H H H H H H H H H H -0.003974 0.004401 0.455523 -0.427226 -0.490689 -0.402193 -0.736427 -0.704348 0.263907 0.263977 0.216290 0.215503 0.231467 0.225961 0.224055 0.221214 0.219638 0.222920 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl C C C C C C -0.003974 0.004401 0.455523 -0.427226 0.037196 0.029600 -0.054944 -0.040576 0.00000 1.11963983e+00 -3.40774658e-01 2.78349865e-01 9.29439468e+01 1.61313887e+00 8.58006788e+01 1.78343964e+00 -7.24510870e-01 6.47607352e+01 -20.9720 -9.1633 -0.0043 -0.0035 -0.0034 7.3989 68.7104 108.1972 133.2401 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 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 68.4628 108.1616 133.1809 161.9054 207.3789 238.8562 270.9617 301.3072 326.2598 363.6042 399.5797 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