Gaussian 09 GINC-KIMIK2030 CBGUSER 000291188 EM64L-G09RevD.01 11-Apr-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 250.48739999999987 0 1 AuxInfo=1/0/N:13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClClClC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s1s4;s2s5;s3s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17223.inp" -scrdir="/scratch/" chk=000291188.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 000291188 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 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 10 11 12 7 8 10 7 9 11 8 9 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.803 1.803 1.803 1.4113 1.4113 1.4935 1.4113 1.4113 1.4935 1.4113 1.4113 1.4935 1.4958 1.4958 1.4959 1.1074 1.1074 1.1074 1.1074 1.1074 1.1074 1.102 1.102 1.0976 1.102 1.0976 1.102 1.0976 1.102 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 7 8 7 7 9 8 8 9 4 4 5 4 4 6 5 5 6 1 1 1 4 4 16 2 2 2 5 5 18 3 3 3 6 6 20 7 7 7 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 10 10 9 11 11 9 12 12 5 13 13 6 14 14 6 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 120.0372 119.9841 119.9781 120.0379 119.9763 119.9852 120.0379 119.983 119.9784 119.8256 120.0925 120.0806 119.8254 120.0868 120.0866 119.8247 120.0913 120.0827 109.7766 106.923 106.92 112.8804 112.8773 107.1168 109.7763 106.9233 106.9196 112.8809 112.8777 107.1162 109.7761 106.9226 106.9201 112.881 112.8782 107.116 112.2662 112.2771 111.7774 104.5217 107.8003 107.8006 112.2687 111.7774 112.2747 107.8015 104.5215 107.7994 111.7775 112.2684 112.2753 107.8 107.8005 104.5214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 8 8 10 10 7 7 10 10 7 7 7 8 8 8 9 9 11 11 7 7 11 11 7 7 7 9 9 9 9 9 12 12 8 8 12 12 8 8 8 9 9 9 4 4 4 5 5 5 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 13 5 13 6 14 6 14 1 16 17 1 16 17 4 13 4 13 6 15 6 15 2 18 19 2 18 19 4 14 4 14 5 15 5 15 3 20 21 3 20 21 22 23 24 22 23 24 25 26 27 25 26 27 28 29 30 28 29 30 -5.2136 174.3712 174.4979 -5.9173 5.2135 -174.3716 -174.4979 5.9169 90.149 -29.0266 -150.6812 -90.1394 150.685 29.0304 5.2142 -174.3706 -174.499 5.9162 -5.2149 174.3703 174.4983 -5.9165 -90.1337 150.6902 29.0356 90.153 -29.0231 -150.6777 -5.2143 174.3709 174.5003 -5.9145 5.2149 -174.3703 -174.4998 5.915 90.1454 -29.0298 -150.6844 -90.1398 150.685 29.0304 -148.472 -31.0502 90.243 31.1117 148.5336 -90.1733 148.4462 -90.2654 31.0245 -31.1379 90.1505 -148.5596 90.2239 -148.4898 -31.068 -90.192 31.0943 148.516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 41973 LenC2= 7894 LenP2D= 25080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.28D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00789 0.00821 0.00831 0.00851 0.00852 0.00899 0.01465 0.01473 0.01473 0.01516 0.01574 0.01630 0.01938 0.01942 0.02180 0.04422 0.06879 0.06883 0.06928 0.07090 0.07093 0.07141 0.07157 0.07164 0.07255 0.07261 0.07325 0.11733 0.14633 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16088 0.16200 0.18927 0.22164 0.22212 0.22239 0.24884 0.24903 0.24908 0.24986 0.24989 0.24990 0.24991 0.25022 0.25884 0.25884 0.32488 0.32627 0.32816 0.32818 0.32827 0.32881 0.32881 0.32881 0.32882 0.33026 0.33064 0.33294 0.33384 0.33462 0.33462 0.33462 0.33475 0.33753 0.33890 0.33943 0.33944 0.37013 0.40582 0.40749 0.43799 0.43800 0.46403 0.48000 RFO step: Lambda=-1.70122679D-06. 1 2 3 0.00132298 0.00000100 0.00000000 0.00000220 0.00000205 0.00000205 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D53 D54 D55 D56 D57 D58 D59 D60 3.65498 3.65474 3.65545 2.69617 2.69611 2.83123 2.69622 2.69612 2.83147 2.69634 2.69604 2.83147 2.87628 2.87621 2.87605 2.07284 2.07281 2.07278 2.07277 2.07276 2.07294 2.08287 2.08261 2.09414 2.08290 2.09415 2.08289 2.09416 2.08281 2.08292 2.10480 2.08944 2.08842 2.10495 2.08911 2.08862 2.10493 2.08950 2.08822 2.08310 2.10009 2.09941 2.08294 2.09985 2.09977 2.08297 2.10044 2.09915 1.95839 1.80010 1.80067 1.98367 1.98312 1.92092 1.95751 1.80022 1.80049 1.98384 1.98379 1.92092 1.95906 1.80008 1.79976 1.98444 1.98287 1.92052 1.94111 1.94154 1.95450 1.85942 1.88151 1.88168 1.93972 1.95569 1.94128 1.88185 1.85988 1.88134 1.95487 1.94027 1.94081 1.88174 1.88173 1.86041 -0.05509 3.04982 3.05165 -0.12662 0.05823 -3.04548 -3.04853 0.13095 1.58276 -0.45129 -2.66602 -1.59336 2.65577 0.44105 0.05240 -3.05253 -3.05462 0.12363 -0.05289 3.05094 3.05414 -0.12521 -1.59073 2.65874 0.44329 1.58511 -0.44861 -2.66405 -0.05874 3.04498 3.04758 -0.13189 0.05609 -3.04777 -3.05025 0.12908 1.59667 -0.43835 -2.65298 -1.57986 2.66831 0.45368 -2.58131 -0.51158 1.59540 0.52326 2.59299 -1.58321 2.57765 -1.59879 0.50841 -0.52570 1.58106 -2.59493 1.58063 -2.59613 -0.52617 -1.59908 0.50735 2.57731 -0.00004 -0.00004 -0.00004 0.00006 0.00024 0.00010 0.00006 -0.00001 0.00004 -0.00007 0.00018 0.00005 0.00001 0.00001 0.00003 -0.00001 -0.00006 0.00000 -0.00003 0.00003 -0.00006 0.00002 0.00001 0.00004 0.00006 0.00004 -0.00002 0.00004 -0.00002 0.00004 -0.00005 -0.00018 0.00023 0.00005 0.00008 -0.00014 0.00003 -0.00033 0.00031 0.00000 -0.00004 0.00004 0.00001 0.00037 -0.00038 -0.00004 -0.00025 0.00029 0.00003 0.00001 0.00000 -0.00003 0.00005 -0.00005 0.00004 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00006 0.00005 -0.00003 0.00005 0.00004 0.00001 -0.00004 -0.00003 -0.00003 -0.00005 0.00001 0.00013 -0.00003 -0.00004 -0.00003 0.00001 0.00012 -0.00002 -0.00003 -0.00003 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 0.00006 -0.00001 -0.00002 0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00005 0.00000 0.00001 0.00006 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00004 -0.00003 0.00004 0.00003 -0.00003 0.00004 -0.00002 0.00004 0.00003 -0.00004 0.00001 0.00000 -0.00044 -0.00043 -0.00043 -0.00011 0.00002 0.00013 -0.00011 -0.00014 0.00007 -0.00020 0.00001 0.00010 -0.00003 -0.00003 0.00000 0.00006 0.00002 0.00007 0.00005 0.00009 0.00002 0.00001 0.00002 0.00002 0.00003 0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00022 0.00025 0.00006 0.00006 -0.00010 0.00005 -0.00035 0.00033 0.00001 -0.00005 0.00003 0.00000 0.00037 -0.00039 -0.00006 -0.00023 0.00027 0.00022 0.00017 0.00029 -0.00038 -0.00023 0.00002 0.00020 0.00021 0.00024 -0.00036 -0.00030 0.00010 0.00021 0.00014 0.00030 -0.00043 -0.00021 0.00008 -0.00016 -0.00021 0.00003 0.00030 0.00005 0.00002 -0.00032 0.00000 -0.00001 -0.00004 0.00028 0.00012 0.00001 -0.00005 -0.00026 0.00009 -0.00001 0.00026 0.00043 0.00023 0.00057 0.00036 -0.00044 -0.00013 -0.00057 -0.00026 0.00032 0.00021 0.00068 0.00044 0.00033 0.00081 -0.00043 -0.00023 -0.00116 -0.00095 0.00046 -0.00017 0.00118 0.00056 0.00049 0.00033 0.00074 -0.00023 -0.00039 0.00002 0.00046 0.00017 0.00109 0.00080 -0.00047 0.00016 -0.00109 -0.00045 0.00007 0.00004 0.00046 0.00069 0.00066 0.00108 -0.00016 -0.00002 -0.00013 -0.00037 -0.00022 -0.00033 0.00089 0.00061 0.00076 0.00120 0.00092 0.00107 0.00100 0.00108 0.00120 0.00037 0.00044 0.00057 -0.00007 -0.00009 -0.00007 0.00027 0.00034 0.00006 0.00026 0.00018 0.00004 0.00020 0.00027 0.00002 -0.00005 -0.00005 -0.00005 -0.00006 -0.00011 -0.00006 -0.00009 -0.00002 -0.00012 0.00007 0.00002 0.00001 0.00010 0.00001 0.00000 0.00001 0.00000 0.00010 -0.00013 -0.00017 0.00028 0.00003 0.00016 -0.00020 -0.00003 -0.00040 0.00041 0.00003 -0.00006 0.00005 0.00007 0.00048 -0.00053 -0.00003 -0.00039 0.00042 -0.00018 0.00007 0.00001 0.00030 0.00049 -0.00077 -0.00014 -0.00003 0.00009 0.00029 0.00040 -0.00069 -0.00017 0.00007 0.00003 0.00021 0.00050 -0.00070 0.00054 0.00059 0.00005 -0.00082 -0.00023 -0.00021 0.00024 0.00011 0.00082 -0.00031 -0.00082 -0.00012 0.00011 0.00081 0.00031 -0.00011 -0.00030 -0.00091 -0.00056 0.00000 -0.00139 -0.00083 0.00067 -0.00003 0.00151 0.00081 0.00071 0.00055 0.00094 -0.00012 -0.00028 0.00011 0.00049 -0.00007 0.00070 0.00014 -0.00053 -0.00042 -0.00073 -0.00062 -0.00018 -0.00025 0.00011 0.00002 -0.00005 0.00031 -0.00072 0.00000 -0.00103 -0.00031 0.00064 0.00055 0.00097 0.00088 0.00100 0.00089 0.00125 0.00067 0.00056 0.00093 0.00135 0.00106 0.00123 0.00191 0.00162 0.00180 0.00008 -0.00007 0.00042 -0.00063 -0.00079 -0.00029 -0.00122 -0.00072 -0.00113 -0.00112 -0.00062 -0.00103 -0.00051 -0.00052 -0.00051 0.00016 0.00037 0.00019 0.00015 0.00004 0.00011 0.00000 0.00027 0.00012 -0.00008 -0.00008 -0.00005 0.00001 -0.00009 0.00001 -0.00004 0.00007 -0.00009 0.00008 0.00005 0.00004 0.00014 0.00003 -0.00001 0.00003 -0.00001 0.00012 -0.00016 -0.00039 0.00053 0.00009 0.00023 -0.00030 0.00002 -0.00075 0.00074 0.00004 -0.00011 0.00008 0.00008 0.00085 -0.00092 -0.00008 -0.00062 0.00069 0.00004 0.00023 0.00030 -0.00008 0.00027 -0.00074 0.00006 0.00017 0.00033 -0.00006 0.00010 -0.00057 0.00004 0.00021 0.00033 -0.00022 0.00030 -0.00062 0.00038 0.00038 0.00008 -0.00051 -0.00019 -0.00019 -0.00008 0.00011 0.00081 -0.00036 -0.00054 0.00000 0.00012 0.00075 0.00005 -0.00003 -0.00031 -0.00065 -0.00013 0.00023 -0.00082 -0.00047 0.00023 -0.00016 0.00094 0.00056 0.00103 0.00075 0.00163 0.00033 0.00005 0.00092 0.00006 -0.00029 -0.00046 -0.00081 -0.00007 -0.00059 0.00046 -0.00006 0.00031 0.00008 0.00085 -0.00021 -0.00044 0.00033 -0.00025 0.00017 0.00006 0.00048 0.00017 0.00071 -0.00011 0.00043 0.00107 0.00092 0.00172 0.00137 0.00122 0.00201 0.00119 0.00104 0.00111 0.00154 0.00140 0.00146 0.00097 0.00054 0.00118 0.00057 0.00013 0.00077 -0.00022 0.00036 0.00007 -0.00075 -0.00017 -0.00046 3.65448 3.65422 3.65494 2.69633 2.69648 2.83143 2.69637 2.69616 2.83158 2.69634 2.69631 2.83159 2.87620 2.87613 2.87600 2.07284 2.07271 2.07279 2.07274 2.07282 2.07284 2.08295 2.08266 2.09417 2.08304 2.09418 2.08288 2.09420 2.08280 2.08304 2.10464 2.08905 2.08895 2.10504 2.08933 2.08832 2.10495 2.08875 2.08896 2.08314 2.09998 2.09949 2.08302 2.10070 2.09885 2.08289 2.09982 2.09984 1.95843 1.80033 1.80097 1.98359 1.98339 1.92018 1.95757 1.80040 1.80082 1.98378 1.98389 1.92034 1.95910 1.80029 1.80009 1.98422 1.98317 1.91991 1.94150 1.94191 1.95458 1.85890 1.88132 1.88148 1.93963 1.95580 1.94209 1.88149 1.85934 1.88134 1.95499 1.94102 1.94086 1.88171 1.88142 1.85976 -0.05522 3.05005 3.05082 -0.12709 0.05845 -3.04564 -3.04759 0.13150 1.58379 -0.45054 -2.66439 -1.59303 2.65583 0.44198 0.05246 -3.05282 -3.05508 0.12282 -0.05296 3.05035 3.05460 -0.12527 -1.59042 2.65882 0.44414 1.58490 -0.44905 -2.66373 -0.05899 3.04515 3.04764 -0.13141 0.05626 -3.04706 -3.05037 0.12950 1.59774 -0.43743 -2.65126 -1.57849 2.66953 0.45569 -2.58012 -0.51054 1.59651 0.52481 2.59439 -1.58175 2.57862 -1.59825 0.50959 -0.52513 1.58119 -2.59416 1.58041 -2.59577 -0.52610 -1.59983 0.50718 2.57684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000382 0.000083 0.005814 0.001323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.673619e-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 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 10 11 12 7 8 10 7 9 11 8 9 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.9341 1.934 1.9344 1.4268 1.4267 1.4982 1.4268 1.4267 1.4983 1.4268 1.4267 1.4983 1.5221 1.522 1.5219 1.0969 1.0969 1.0969 1.0969 1.0969 1.097 1.1022 1.1021 1.1082 1.1022 1.1082 1.1022 1.1082 1.1022 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 7 8 7 7 9 8 8 9 4 4 5 4 4 6 5 5 6 1 1 1 4 4 16 2 2 2 5 5 18 3 3 3 6 6 20 7 7 7 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 10 10 9 11 11 9 12 12 5 13 13 6 14 14 6 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 120.5959 119.7163 119.6579 120.6046 119.6969 119.669 120.6034 119.7195 119.6464 119.3529 120.326 120.2875 119.3439 120.3125 120.3077 119.3455 120.3462 120.2727 112.2072 103.1381 103.1706 113.656 113.6245 110.0605 112.1572 103.1453 103.1603 113.6654 113.6626 110.0604 112.2458 103.137 103.1184 113.7002 113.6103 110.0379 111.2175 111.2418 111.9848 106.5366 107.8025 107.8121 111.1377 112.0528 111.2273 107.822 106.5631 107.7929 112.0059 111.1693 111.2005 107.8155 107.8151 106.5936 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = -0.0001 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 D53 D54 D55 D56 D57 D58 D59 8 8 10 10 7 7 10 10 7 7 7 8 8 8 9 9 11 11 7 7 11 11 7 7 7 9 9 9 9 9 12 12 8 8 12 12 8 8 8 9 9 9 4 4 4 5 5 5 4 4 4 6 6 6 5 5 5 6 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 5 13 5 13 6 14 6 14 1 16 17 1 16 17 4 13 4 13 6 15 6 15 2 18 19 2 18 19 4 14 4 14 5 15 5 15 3 20 21 3 20 21 22 23 24 22 23 24 25 26 27 25 26 27 28 29 30 28 29 -3.1565 174.742 174.8464 -7.255 3.3362 -174.4933 -174.668 7.5026 90.6855 -25.8572 -152.7514 -91.2926 152.1647 25.2704 3.0022 -174.8972 -175.0171 7.0836 -3.0303 174.806 174.9895 -7.1742 -91.1419 152.3346 25.3989 90.8201 -25.7034 -152.6391 -3.3653 174.4642 174.6135 -7.5569 3.2136 -174.6242 -174.7667 7.3955 91.4823 -25.1156 -152.0045 -90.5194 152.8827 25.9938 -147.8982 -29.3113 91.41 29.9806 148.5675 -90.7113 147.6882 -91.6038 29.1297 -30.1202 90.5878 -148.6787 90.5635 -148.747 -30.1472 -91.6204 29.0691 -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 = 0.0001|-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|-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 = 0.0001|-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|-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 0 0 0 0 0 0 0 0 250.48739999999987 AuxInfo=1/0/N:13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClClClC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s1s4;s2s5;s3s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.247079 0.000000 6.247105 6.247270 0.000000 2.702510 4.749696 4.749831 0.000000 4.749896 2.702505 4.749752 2.442263 0.000000 4.749771 4.749925 2.702502 2.442263 2.442257 0.000000 3.503345 3.503066 5.248419 1.411294 1.411273 2.821830 0.000000 3.503156 5.248445 3.503285 1.411276 2.821834 1.411294 2.444875 0.000000 5.248475 3.503395 3.503157 2.821846 1.411295 1.411277 2.444882 2.444885 0.000000 1.802970 5.885616 5.885777 1.493529 3.808283 3.808237 2.515785 2.515693 4.314437 0.000000 5.885827 1.802972 5.885738 3.808220 1.493527 3.808288 2.515666 4.314422 2.515798 5.024910 0.000000 5.885701 5.885917 1.802972 3.808274 3.808235 1.493526 4.314420 2.515769 2.515696 5.024923 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5.924689 1.781654 0.000000 5.984112 6.851456 2.374713 4.066756 4.570486 2.177838 4.840607 2.695896 3.409295 5.049239 5.869215 1.107360 6.313603 2.568710 3.944703 5.924889 4.829532 5.924930 6.611181 0.000000 6.851242 5.984325 2.374678 4.570464 4.066628 2.177803 4.840522 3.409323 2.695749 5.869142 5.049201 1.107360 6.313465 3.944890 2.568412 6.611217 5.924733 4.829611 5.924747 1.781650 0.000000 4.356042 2.843088 7.009458 3.394667 2.695775 4.828502 2.168217 4.556925 4.062583 3.926781 2.580832 6.299060 1.102002 5.854361 5.050302 3.633598 4.990940 3.658653 2.187419 6.944459 6.717075 0.000000 2.844172 4.355894 7.010053 2.695945 3.394841 4.828803 2.168342 4.062838 4.557213 2.581009 3.926682 6.299396 1.101991 5.050496 5.854718 2.187130 3.658751 4.990840 3.633217 6.717431 6.944642 1.742930 0.000000 4.264835 4.263134 7.393187 3.058805 3.058136 4.859492 2.158861 4.351825 4.351376 3.258831 3.257375 6.321086 1.097648 5.530537 5.529865 2.608469 4.148324 4.146897 2.606661 6.738314 6.738001 1.777300 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6.399269 3.292544 5.625456 1.108176 5.616711 4.208164 2.649304 6.828578 6.831980 2.635174 4.193904 6.526460 5.665295 5.950366 1.786235 0.000000 2.943815 7.190509 4.506646 2.708826 4.863833 3.422148 4.095462 2.178593 4.601434 2.589562 6.339333 3.960871 5.100648 1.102218 5.922365 3.659763 2.158476 6.988881 6.756705 3.647605 5.022701 5.937530 4.855095 5.662405 1.767044 1.785899 0.000000 7.620635 4.395107 4.396873 4.930726 3.108288 3.114776 4.416945 4.422364 2.192788 6.395111 3.293581 3.304385 5.614935 5.624526 1.108184 6.822231 6.825197 2.637723 4.198462 4.212874 2.650803 5.657890 6.520089 5.930378 5.668313 5.943534 6.527260 0.000000 7.199424 4.491035 2.923010 4.863838 3.421950 2.706669 4.601883 4.094019 2.177760 6.339409 3.959092 2.585682 5.924275 5.097465 1.102177 6.987977 6.753249 3.648742 5.022618 3.656919 2.163254 5.947298 6.630654 6.520197 4.852052 5.650363 5.940976 1.786129 0.000000 7.193617 2.938246 4.469463 4.864528 2.713031 3.417938 4.099004 4.598484 2.178196 6.340605 2.598033 3.952188 5.105706 5.917373 1.102236 6.760070 6.987610 2.174658 3.669545 5.017935 3.646533 4.862905 5.946644 5.660931 5.933903 6.518525 6.622115 1.786171 1.767370 0.000000 0.3638289 0.3615520 0.2082142 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 41973 LenC2= 7856 LenP2D= 24823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.29D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1845.29191510936 -1845.36649842658 -0.074583317215 -1845.54831974518 -0.181821318605 -1845.55574398142 -0.007424236233 -1845.56251912702 -0.006775145600 -1845.56261697423 -0.000097847218 -1845.56265627635 -0.000039302112 -1845.56273974831 -0.000083471959 -1845.56274004365 -0.000000295348 -1845.56274003734 0.000000006315 -1845.56274017234 -0.000000134995 -1845.56274018021 -0.000000007874 -1845.56274018147 -0.000000001265 -1845.56274018146 0.000000000013 -1845.56274018146 0.000000000000 -1845.56274018 15 1.840019848572e+03 -7.061604392317e+03 2.025534828993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.09148254e-04 9.33617098e-05 -1.91209646e+00 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 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011516033 -0.017707996 0.035161141 0.021200869 -0.001036458 0.035147753 -0.009620384 0.018920515 0.035164805 0.001482638 0.002150878 -0.002437412 -0.002696950 0.000134408 -0.002454500 0.001254854 -0.002420645 -0.002525015 0.000383887 -0.000994383 -0.003648672 -0.001150266 0.000070749 -0.003697789 0.000654256 0.000968518 -0.003700069 0.001736334 0.002615480 -0.034282473 -0.003190293 0.000184029 -0.034283296 0.001490958 -0.002828058 -0.034226363 0.006454906 -0.012637856 0.006554248 -0.014175843 0.000721289 0.006581212 0.007802878 0.011931892 0.006616222 -0.001195598 0.004214086 0.003228817 0.004373980 0.000673158 0.003225566 -0.003034606 -0.003162873 0.003221708 -0.002728124 0.003457249 0.003218737 0.004204636 -0.001016006 0.003225815 -0.001667476 -0.004096042 0.003202186 0.001317369 0.001554425 -0.001047371 -0.002025032 -0.000100066 -0.001077837 0.001932634 -0.003765878 -0.005637625 0.001016682 0.001821249 -0.001040936 -0.004243271 0.000221076 -0.005636282 0.000684221 -0.001950158 -0.001063450 0.002305747 0.003552955 -0.005642179 -0.002135472 0.000287855 -0.001078904 0.001082498 -0.001763393 -0.001068036 0.035164805 0.010428697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1845.58116883254 -1845.58118392246 -0.000015089917 -1845.58118389921 0.000000023247 -1845.58118405718 -0.000000157969 -1845.58118407879 -0.000000021612 -1845.58118408025 -0.000000001455 -1845.58118408059 -0.000000000341 -1845.58118408057 0.000000000022 -1845.58118408 8 1.839186798124e+03 -6.992511884807e+03 1.991435831666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.684031 -100.684029 -100.684007 -9.963114 -9.963110 -9.963048 -9.940046 -9.939996 -9.939923 -9.931825 -9.931808 -9.931764 -9.904019 -9.903868 -9.903718 -9.162428 -9.162426 -9.162404 -6.988030 -6.988028 -6.988009 -6.974754 -6.974753 -6.974727 -6.974595 -6.974594 -6.974572 -0.819168 -0.775140 -0.775080 -0.747864 -0.724730 -0.724630 -0.664495 -0.664440 -0.649889 -0.626964 -0.588238 -0.588197 -0.519293 -0.519202 -0.486909 -0.447481 -0.413413 -0.413309 -0.410117 -0.402219 -0.390225 -0.390139 -0.380116 -0.380081 -0.364733 -0.364053 -0.364016 -0.359690 -0.359440 -0.359226 -0.334515 -0.315901 -0.315862 -0.304614 -0.254040 -0.254032 -0.254031 -0.252357 -0.252114 -0.252096 -0.226991 -0.226979 -0.083560 -0.083482 -0.053779 0.003276 0.003361 0.051451 0.085217 0.085326 0.098352 0.102189 0.102239 0.103290 0.121459 0.128035 0.128278 0.136946 0.137256 0.140516 0.144408 0.144445 0.157943 0.166871 0.167101 0.185675 0.202900 0.203193 0.212615 0.247106 0.247191 0.260404 0.260457 0.274673 0.276102 0.280849 0.289804 0.289964 0.293545 0.303632 0.303734 0.322846 0.327182 0.349704 0.349916 0.351806 0.378186 0.378426 0.403036 0.404180 0.404361 0.418874 0.418913 0.436770 0.437093 0.459833 0.468083 0.468197 0.484927 0.485321 0.503831 0.535197 0.535280 0.582627 0.591427 0.616588 0.619395 0.619435 0.658182 0.662878 0.702070 0.702151 0.705822 0.716792 0.717323 0.721173 0.759109 0.759893 0.781026 0.781429 0.797279 0.872038 0.872442 0.948455 0.973863 0.974927 0.975063 1.049077 1.051519 1.051823 1.083360 1.083737 1.098506 1.098705 1.104381 1.113641 1.131621 1.132359 1.169813 1.170575 1.182344 1.185224 1.185987 1.202202 1.242965 1.244125 1.302080 1.340070 1.340564 1.392731 5.908483 5.912897 5.913057 5.920255 5.920627 5.920779 5.932781 5.936054 5.936123 8.682709 8.693541 8.693622 22.289951 22.555110 22.555301 22.588550 22.606953 22.607421 22.627155 22.631551 22.631597 22.703803 22.703858 22.862210 217.557124 217.566837 217.566898 137.017153 137.017152 137.017152 15.956630 15.956836 15.956749 15.954930 15.955041 15.955102 15.953632 15.953896 15.953991 15.955142 15.955135 15.955135 21.398711 21.398717 21.398714 20.480411 20.480425 20.480410 20.497502 20.497503 20.497508 20.497768 20.497766 20.497768 1.503683 1.973941 1.974462 2.568861 2.072679 2.075283 1.880349 1.882432 1.359485 2.032787 1.694676 1.694742 1.492969 1.493409 1.012490 1.182363 1.101081 1.101594 1.101432 1.439154 1.138336 1.140068 1.277726 1.276013 1.339443 1.727696 1.712585 1.550438 1.120532 1.137452 1.168288 1.567697 1.568070 1.322062 2.319372 2.231678 2.262288 2.303895 2.277710 2.279015 1.548773 1.549513 1.885871 1.885830 2.332879 1.990581 1.990507 1.371498 1.196214 1.196439 1.415185 1.119760 1.120341 1.254153 1.072662 1.165834 1.165160 1.121126 1.121933 1.418947 1.060141 1.054944 0.986187 1.139671 1.140628 1.507853 1.317163 1.319210 1.474939 1.291039 1.298781 1.502213 1.507776 1.616218 0.910804 1.827441 1.639040 1.644163 2.023492 1.528053 1.531426 1.375405 2.219417 1.991977 1.986587 1.209875 2.026652 2.025904 1.682074 2.309384 2.311304 2.710530 2.703016 2.064333 2.056917 1.783691 2.166165 2.191997 1.843525 1.854053 1.430854 1.683281 1.681868 3.332070 2.645749 3.137210 3.185963 3.185659 2.525652 2.856713 3.222425 3.220869 3.236839 2.787107 2.788192 3.083638 2.690617 2.661211 2.537321 2.510606 3.046862 2.992484 2.991423 3.123245 2.713373 3.023565 3.019690 3.310805 2.876996 2.881706 3.027331 3.022912 3.183636 3.210966 2.591768 2.898655 2.684849 2.680425 3.134642 3.152221 2.799242 2.899075 2.907891 2.727793 2.625891 2.626177 3.362881 2.642942 2.642441 2.750968 16.523407 16.520703 16.520769 16.516948 16.518563 16.518472 16.569280 16.574402 16.574300 34.762772 34.763123 34.763080 57.414943 57.411262 57.411315 57.390886 57.403363 57.403482 57.392114 57.391469 57.391473 57.395207 57.395214 57.393841 561.732021 561.742608 561.742687 1.839186798124D+03 PT1288.800S 2018-04-11T13:52:36.000+02:00 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 23 24 25 26 27 28 29 30 Cl Cl Cl C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.012823 -0.012853 -0.012829 0.274184 0.274421 0.274470 0.200044 0.200076 0.199817 -0.939404 -0.939357 -0.939353 -0.887251 -0.887261 -0.887185 0.298057 0.298045 0.298074 0.298063 0.298058 0.298071 0.263578 0.263596 0.241818 0.263567 0.241820 0.263600 0.241809 0.263570 0.263577 0.00000 -9.96305 -9.94005 -9.94000 -9.93992 -9.93183 -9.93181 -9.93176 -9.90402 -9.90387 -9.90372 -9.16243 -9.16243 -9.16240 -6.98803 -6.98803 -6.98801 -6.97475 -6.97475 -6.97473 -6.97460 -6.97459 -6.97457 -0.81917 -0.77514 -0.77508 -0.74786 -0.72473 -0.72463 -0.66449 -0.66444 -0.64989 -0.62696 -0.58824 -0.58820 -0.51929 -0.51920 -0.48691 -0.44748 -0.41341 -0.41331 -0.41012 -0.40222 -0.39023 -0.39014 -0.38012 -0.38008 -0.36473 -0.36405 -0.36402 -0.35969 -0.35944 -0.35923 -0.33452 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22402 0.97423 1.01213 1.07962 0.93588 1.80142 1.79978 1.78587 0.22809 0.22827 0.22935 0.89885 0.87728 0.70062 0.96833 0.94471 0.65183 0.74384 1.22402 0.97423 1.01212 1.07967 0.93580 1.79878 1.80250 1.78579 0.22839 0.22797 0.22935 0.86404 0.91312 0.69958 0.93129 0.98321 0.65035 0.74384 1.22402 0.97423 1.01213 1.07963 0.93587 1.80177 1.79939 1.78590 0.22805 0.22832 0.22934 0.90345 0.87219 0.70105 0.97328 0.93924 0.65257 1.17434 0.81386 0.74813 0.42089 0.90638 0.89136 0.80676 -0.14283 -0.16253 0.23550 1.17433 0.81386 0.74811 0.42134 0.88073 0.91714 0.80668 -0.17880 -0.12904 0.23544 1.17434 0.81386 0.74816 0.42087 0.90966 0.88803 0.80675 -0.13922 -0.16701 0.23540 1.17444 0.81380 0.75707 0.44593 0.91666 0.90710 0.73454 -0.04647 -0.05744 0.19091 1.17444 0.81380 0.75707 0.44583 0.90360 0.92003 0.73459 -0.05945 -0.04155 0.19092 1.17444 0.81380 0.75710 0.44559 0.91530 0.90865 0.73438 -0.04796 -0.05595 0.19076 1.17443 0.81399 0.72159 0.93257 0.95794 0.91515 0.72082 0.29487 0.20486 0.14712 1.17443 0.81399 0.72155 0.93343 0.88658 0.98755 0.71991 0.14113 0.35769 0.14665 1.17443 0.81399 0.72162 0.93284 0.96727 0.90552 0.72096 0.31415 0.18471 0.14750 1.17415 0.81428 0.71881 0.75335 0.93528 0.88396 0.92482 0.24941 0.17771 0.23645 1.17415 0.81428 0.71883 0.75328 0.86593 0.95321 0.92478 0.15250 0.27458 0.23622 1.17415 0.81428 0.71880 0.75332 0.92774 0.89156 0.92479 0.23840 0.18809 0.23651 0.51304 0.19228 0.51311 0.19208 0.51308 0.19206 0.51311 0.19197 0.51312 0.19181 0.51302 0.19226 0.50878 0.22315 0.50886 0.22270 0.50656 0.25639 0.50874 0.22313 0.50656 0.25647 0.50887 0.22287 0.50656 0.25650 0.50880 0.22266 0.50867 0.22312 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 23 24 25 26 27 28 29 30 Cl Cl Cl C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.084108 -0.084044 -0.084269 0.308141 0.310207 0.309180 0.163468 0.160732 0.163886 -0.883348 -0.882908 -0.882987 -0.868228 -0.867767 -0.867641 0.294675 0.294814 0.294861 0.294927 0.295076 0.294722 0.268071 0.268441 0.237048 0.268126 0.236972 0.268261 0.236947 0.268542 0.268204 0.00000 -5.53824944e-03 -4.58631957e-03 -2.24523057e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0141 -0.0117 -5.7068 5.7068 -113.4750 -113.7716 -114.6783 -0.0488 -0.0513 -0.0009 0.5000 0.2034 -0.7034 -0.0488 -0.0513 -0.0009 -35.7440 -6.0184 -62.3756 35.2194 5.3221 -59.5612 -0.2327 -0.0345 -59.6904 -0.0455 -3201.8607 -3225.1183 -568.4625 -1.9405 -49.5421 -1.5897 -7.2395 -2.4502 0.0127 -1070.5963 -608.4764 -610.8534 7.2546 45.7894 -0.5129 0 -1845.5811841 8.47E-9 4.985E-5 0.3717085,0.1512237,-0.5229323,-0.0362541,-0.038116,-0.0006475 C01 [X(C12H15Cl3)] -0.0055382 -0.0045863 -2.2452306 @ 0.000011145 0.000007919 -0.000033604 -0.000006145 0.000009829 -0.000046532 0.000005677 -0.000009885 -0.000033980 0.000029003 -0.000017616 0.000057870 -0.000019763 0.000009087 -0.000079570 -0.000041439 -0.000034222 -0.000022710 0.000049682 -0.000070849 -0.000022149 -0.000089128 0.000053174 -0.000017699 0.000054014 0.000053201 -0.000064031 -0.000025510 -0.000106162 0.000092139 0.000076722 0.000015590 0.000152617 -0.000089860 0.000043600 0.000138252 -0.000072129 0.000081105 0.000012794 0.000104323 0.000025735 0.000016655 -0.000043858 -0.000090444 0.000031470 -0.000015604 0.000013485 -0.000024926 0.000077540 -0.000060298 -0.000032252 -0.000011635 -0.000005650 -0.000029233 -0.000009193 0.000044665 -0.000036231 -0.000021508 -0.000026321 -0.000017928 -0.000084975 -0.000041693 -0.000035580 0.000020674 -0.000038509 0.000017721 0.000015528 -0.000035530 -0.000009090 0.000022622 -0.000024070 -0.000027821 -0.000010670 0.000062095 0.000010546 -0.000032791 0.000030130 -0.000016847 -0.000060125 0.000068979 0.000023632 0.000040413 0.000011682 -0.000028189 0.000086087 0.000023997 0.000012301 0.000040904 0.000006977 0.000012371 250.48739999999987 AuxInfo=1/0/N:13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClClClC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s1s4;s2s5;s3s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000291188 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15Cl3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.48739999999987 0 1 AuxInfo=1/0/N:13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClClClC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s1s4;s2s5;s3s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17705.inp" -scrdir="/scratch/" chk=000291188-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 000291188 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 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000187 0.000073 0.069959 0.013927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.060218e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.3080910727 204 456 204 69 69 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 30 30 30 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 0 0 0 0 0 0 0 0 250.48739999999987 AuxInfo=1/0/N:13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClClClC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s1s4;s2s5;s3s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.504890 0.000000 6.529814 6.498087 0.000000 2.859374 4.919462 4.927427 0.000000 4.918416 2.858538 4.918026 2.463131 0.000000 4.923861 4.916732 2.860314 2.463052 2.462935 0.000000 3.663058 3.666710 5.441284 1.426750 1.426776 2.853085 0.000000 3.668690 5.434764 3.672580 1.426722 2.853166 1.426845 2.478565 0.000000 5.439368 3.662909 3.661343 2.853290 1.426727 1.426681 2.478699 2.478705 0.000000 1.934135 6.053482 6.062760 1.498225 3.833148 3.832505 2.529729 2.528955 4.349997 0.000000 6.048667 1.934006 6.046581 3.833208 1.498349 3.832792 2.529611 4.350194 2.529211 5.053890 0.000000 6.059205 6.048481 1.934379 3.833079 3.832464 1.498348 4.349860 2.529958 2.528882 5.052850 5.052507 0.000000 3.747237 3.756541 6.884925 2.558370 2.557899 4.373708 1.522062 3.870713 3.870579 2.942631 2.941182 5.871256 0.000000 3.755949 6.875006 3.761804 2.558142 4.373466 2.558185 3.870400 1.522026 3.870424 2.941272 5.871267 2.942815 5.109649 0.000000 6.881956 3.749388 3.739904 4.373709 2.558502 2.557524 3.870915 3.870189 1.521942 5.871197 2.941889 2.939942 5.110017 5.108654 0.000000 2.430744 6.136579 7.029355 2.183272 4.094255 4.600962 2.702484 3.426679 4.879648 1.096899 5.081311 5.903645 2.583063 3.978482 6.379839 0.000000 2.431216 7.020740 6.138611 2.182880 4.602734 4.090969 3.428662 2.698721 4.878908 1.096883 5.907528 5.076111 3.981812 2.576782 6.378597 1.797704 0.000000 7.017712 2.430714 6.122977 4.602691 2.183471 4.093723 3.427736 4.880705 2.701276 5.906240 1.096867 5.078762 3.978178 6.381063 2.580378 5.972893 6.665791 0.000000 6.124603 2.430936 7.016413 4.093822 2.183433 4.603110 2.700747 4.881006 3.428300 5.079973 1.096863 5.906171 2.576723 6.381411 3.980456 4.869484 5.975406 1.797662 0.000000 6.135498 7.017378 2.430920 4.093050 4.603536 2.183880 4.880327 2.700913 3.429087 5.077560 5.907707 1.096856 6.380344 2.579200 3.980229 5.968769 4.862827 5.975180 6.667748 0.000000 7.025422 6.129637 2.430704 4.600104 4.092184 2.182871 4.877891 3.426610 2.700889 5.902342 5.078328 1.096951 6.377720 3.979326 2.580715 6.658042 5.965759 4.866584 5.971418 1.797479 0.000000 4.479163 2.946636 7.197113 3.419498 2.711651 4.864851 2.178493 4.599797 4.098276 3.955631 2.594988 6.340860 1.102209 5.919518 5.104956 3.648995 5.020345 3.665501 2.165350 6.989401 6.757846 0.000000 2.934305 4.495867 7.205288 2.710066 3.421575 4.865888 2.178694 4.097253 4.602478 2.591793 3.957347 6.342112 1.102072 5.101813 5.924340 2.167165 3.663016 5.020052 3.643491 6.758091 6.988469 1.766610 0.000000 4.403051 4.404855 7.621925 3.113865 3.108412 4.929459 2.192619 4.420980 4.416530 3.305215 3.295192 6.393477 1.108168 5.623068 5.615805 2.652548 4.211891 4.197014 2.638731 6.825087 6.818304 1.785995 1.785993 0.000000 4.487824 7.183375 2.950999 3.417847 4.861738 2.711223 4.597344 2.177475 4.095893 3.953654 6.337187 2.599532 5.917839 1.102225 5.100979 5.017093 3.642188 6.756977 6.986990 2.174057 3.670941 6.618044 5.937302 6.522674 0.000000 4.411955 7.617788 4.403487 3.115885 4.933288 3.108709 4.423845 2.193439 4.418888 3.305297 6.399269 3.292543 5.625456 1.108176 5.616710 4.208164 2.649305 6.828578 6.831979 2.635173 4.193904 6.526461 5.665295 5.950366 1.786234 0.000000 2.943816 7.190510 4.506646 2.708826 4.863833 3.422148 4.095463 2.178593 4.601434 2.589562 6.339333 3.960871 5.100649 1.102218 5.922366 3.659763 2.158476 6.988882 6.756705 3.647604 5.022701 5.937531 4.855096 5.662405 1.767044 1.785898 0.000000 7.620635 4.395107 4.396873 4.930726 3.108287 3.114776 4.416945 4.422364 2.192788 6.395111 3.293581 3.304385 5.614935 5.624526 1.108184 6.822231 6.825196 2.637722 4.198461 4.212874 2.650803 5.657889 6.520088 5.930378 5.668313 5.943533 6.527260 0.000000 7.199424 4.491035 2.923010 4.863838 3.421950 2.706669 4.601882 4.094019 2.177760 6.339409 3.959092 2.585682 5.924276 5.097465 1.102178 6.987977 6.753249 3.648742 5.022617 3.656919 2.163254 5.947297 6.630653 6.520197 4.852052 5.650362 5.940976 1.786130 0.000000 7.193616 2.938246 4.469463 4.864528 2.713031 3.417938 4.099003 4.598484 2.178196 6.340604 2.598033 3.952188 5.105706 5.917373 1.102236 6.760071 6.987610 2.174658 3.669545 5.017936 3.646533 4.862904 5.946644 5.660931 5.933903 6.518525 6.622116 1.786172 1.767371 0.000000 C12H15Cl3 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 0 0 0 0 0 0 0 0 250.48739999999987 AuxInfo=1/0/N:13,14,15,10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:30ClClClC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s1s4;s2s5;s3s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3638290 0.3615520 0.2082143 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 41973 LenC2= 7856 LenP2D= 24823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.29D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1845.33013171466 -1845.38689704763 -0.056765332970 -1845.55578400556 -0.168886957928 -1845.56824455584 -0.012460550273 -1845.58097327848 -0.012728722644 -1845.58106561260 -0.000092334122 -1845.58111796295 -0.000052350350 -1845.58111977781 -0.000001814859 -1845.58116868998 -0.000048912166 -1845.58116909590 -0.000000405921 -1845.58116904841 0.000000047490 -1845.58116914992 -0.000000101513 -1845.58116915740 -0.000000007475 -1845.58116915782 -0.000000000422 -1845.58116915785 -0.000000000030 -1845.58116915785 0.000000000001 -1845.58116916 16 1.839186883979e+03 -6.992512058157e+03 1.991435913948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940930. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.00D-14 1.08D-09 XBig12= 3.72D+02 7.82D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.00D-14 1.08D-09 XBig12= 7.83D+01 1.65D+00. 90 vectors produced by pass 2 Test12= 1.00D-14 1.08D-09 XBig12= 3.05D-01 6.96D-02. 90 vectors produced by pass 3 Test12= 1.00D-14 1.08D-09 XBig12= 2.06D-04 1.39D-03. 61 vectors produced by pass 4 Test12= 1.00D-14 1.08D-09 XBig12= 5.97D-08 2.87D-05. 6 vectors produced by pass 5 Test12= 1.00D-14 1.08D-09 XBig12= 2.88D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.08D-09 XBig12= 1.36D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 430 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.310 0.018 191.819 -0.053 0.009 120.746 339.776 0.044 338.840 -0.180 0.117 233.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1869.300S 2018-04-11T14:00:35.000+02:00 -100.68404 -100.68402 -100.68400 -9.96311 -9.96311 -9.96305 -9.94004 -9.94000 -9.93992 -9.93183 -9.93180 -9.93176 -9.90402 -9.90387 -9.90372 -9.16243 -9.16242 -9.16240 -6.98804 -6.98802 -6.98801 -6.97476 -6.97474 -6.97472 -6.97460 -6.97459 -6.97457 -0.81917 -0.77514 -0.77508 -0.74786 -0.72473 -0.72463 -0.66449 -0.66444 -0.64989 -0.62696 -0.58824 -0.58820 -0.51929 -0.51920 -0.48691 -0.44748 -0.41341 -0.41331 -0.41012 -0.40222 -0.39023 -0.39014 -0.38012 -0.38008 -0.36473 -0.36405 -0.36401 -0.35969 -0.35944 -0.35923 -0.33452 -0.31590 -0.31586 -0.30461 -0.25404 -0.25403 -0.25403 -0.25236 -0.25211 -0.25209 -0.22699 -0.22698 -0.08356 -0.08349 -0.05378 0.00328 0.00336 0.05145 0.08522 0.08532 0.09835 0.10219 0.10224 0.10329 0.12146 0.12803 0.12828 0.13695 0.13725 0.14052 0.14441 0.14445 0.15794 0.16687 0.16710 0.18568 0.20290 0.20319 0.21261 0.24710 0.24720 0.26041 0.26044 0.27467 0.27610 0.28085 0.28980 0.28997 0.29354 0.30364 0.30372 0.32283 0.32718 0.34970 0.34992 0.35181 0.37819 0.37842 0.40313 0.40416 0.40437 0.41887 0.41891 0.43678 0.43709 0.45984 0.46811 0.46819 0.48497 0.48529 0.50382 0.53519 0.53529 0.58263 0.59142 0.61659 0.61940 0.61943 0.65816 0.66287 0.70207 0.70216 0.70583 0.71680 0.71732 0.72118 0.75910 0.75990 0.78102 0.78144 0.79729 0.87204 0.87245 0.94846 0.97387 0.97493 0.97506 1.04906 1.05151 1.05183 1.08337 1.08373 1.09851 1.09872 1.10438 1.11363 1.13162 1.13236 1.16985 1.17054 1.18233 1.18522 1.18600 1.20220 1.24297 1.24412 1.30208 1.34007 1.34057 1.39273 5.90848 5.91290 5.91306 5.92024 5.92060 5.92078 5.93279 5.93607 5.93613 8.68271 8.69355 8.69363 22.28995 22.55511 22.55530 22.58855 22.60695 22.60742 22.62715 22.63155 22.63160 22.70380 22.70386 22.86221 217.55713 217.56684 217.56690 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 23 24 25 26 27 28 29 30 Cl Cl Cl C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.084093 -0.084062 -0.084261 0.308126 0.310070 0.309274 0.163415 0.160484 0.164160 -0.883252 -0.882883 -0.883009 -0.868147 -0.867714 -0.867682 0.294654 0.294804 0.294837 0.294928 0.295075 0.294704 0.268073 0.268407 0.237047 0.268109 0.236975 0.268265 0.236953 0.268544 0.268199 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 Cl Cl Cl C C C C C C C C C C C C -0.084093 -0.084062 -0.084261 0.308126 0.310070 0.309274 0.163415 0.160484 0.164160 -0.293793 -0.293118 -0.293229 -0.094620 -0.094366 -0.093987 0.00000 5.77620388e-03 -9.21433007e-03 -2.24518244e+00 1.92310406e+02 1.83336225e-02 1.91818912e+02 -5.26889581e-02 9.48580420e-03 1.20745722e+02 -9.2135 -3.3930 0.0007 0.0016 0.0016 6.0370 41.9146 42.6167 60.9810 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.8616 42.5603 60.9668 70.4317 83.6746 84.7934 112.5827 127.3784 130.9702 158.7399 159.3282 168.5761 257.0428 336.7203 337.6326 367.7095 368.1915 396.5845 397.5280 434.6211 474.7534 474.9704 541.3283 541.6609 554.2969 562.0680 579.4911 631.5130 694.6825 694.9227 779.5502 795.2552 796.2195 931.8863 933.2856 933.7398 1023.5628 1024.1584 1038.3038 1040.8990 1041.5168 1052.7620 1104.5403 1104.7201 1144.0245 1145.4913 1149.3831 1241.6818 1243.9082 1245.4263 1277.7249 1324.7473 1369.2458 1398.2789 1399.2210 1401.7084 1419.6977 1419.9537 1460.7844 1460.9997 1462.6173 1463.7152 1480.3691 1480.6595 1518.3885 1519.3092 1533.9691 1581.9824 1582.8997 2974.6141 2975.0304 2975.5965 3066.9903 3067.3679 3068.2352 3087.1336 3087.9594 3089.2602 3095.1901 3096.7437 3097.6881 3161.3744 3162.3254 3162.6675 10.4400 10.8339 17.8923 3.8737 4.1053 3.7853 1.1184 1.1564 1.1397 7.0505 7.0708 3.0850 8.4916 2.6190 2.6134 4.7421 4.9002 2.2461 2.2377 2.2491 4.9742 4.9685 6.3700 6.4180 4.4477 2.2542 6.8853 5.2828 5.7524 5.7413 4.0916 2.3140 2.3154 1.4467 1.5531 1.5514 1.8590 1.8743 1.6209 1.5373 1.5348 1.4137 2.9162 2.9046 1.2441 1.2377 1.2476 1.1947 1.1576 1.1530 4.7139 8.3491 5.2818 1.2151 1.2187 1.2188 2.6332 2.6449 1.3959 1.3965 1.0716 1.1237 1.1013 1.0971 1.0775 1.0784 1.0687 6.6154 6.5817 1.0429 1.0432 1.0434 1.0914 1.0909 1.0907 1.0614 1.0622 1.0588 1.0988 1.0954 1.0961 1.1099 1.1099 1.1099 0.0108 0.0116 0.0392 0.0113 0.0169 0.0160 0.0084 0.0111 0.0115 0.1047 0.1058 0.0517 0.3306 0.1750 0.1755 0.3778 0.3914 0.2081 0.2083 0.2503 0.6606 0.6604 1.0998 1.1094 0.8051 0.4196 1.3623 1.2413 1.6356 1.6336 1.4650 0.8622 0.8648 0.7402 0.7970 0.7969 1.1475 1.1583 1.0296 0.9814 0.9809 0.9232 2.0962 2.0886 0.9594 0.9569 0.9711 1.0853 1.0553 1.0537 4.5343 8.6328 5.8343 1.3998 1.4058 1.4109 3.1270 3.1420 1.7550 1.7563 1.3507 1.4185 1.4219 1.4171 1.4636 1.4666 1.4816 9.7546 9.7161 5.4369 5.4400 5.4429 6.0484 6.0476 6.0498 5.9601 5.9674 5.9534 6.2020 6.1892 6.1967 6.5357 6.5397 6.5411 0.5973 0.5670 0.1805 0.0037 2.4345 2.6056 0.0168 0.1298 0.1862 8.5688 8.4672 4.6715 0.0149 2.8636 2.7289 2.2982 2.6090 2.5874 2.6288 0.0020 27.0651 26.4857 44.1588 43.7131 1.3996 0.0224 71.5651 12.9554 15.7476 15.6275 1.0092 29.4053 29.1972 0.3481 3.2766 3.3387 12.7852 13.4709 11.7806 2.9916 2.9503 0.0083 15.2355 14.7491 2.2536 1.7491 0.3499 29.3087 30.5163 31.1472 1.6993 1.2861 0.0010 21.2738 15.2752 5.6332 20.6090 19.6634 25.9420 26.5799 2.8306 40.0289 0.0449 0.0462 7.4525 7.0906 6.5291 42.4307 42.8751 23.6648 22.8200 13.9638 7.0999 9.2737 9.1007 8.5890 7.5818 23.9853 1.6075 10.8691 10.7796 2.4468 2.6671 3.5469 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 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