Gaussian 09 GINC-KIMIK2035 CBGUSER 000097779 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 147.538 0 1 AuxInfo=1/0/N:5,9,7,10,6,3,4,8,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:19ClOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s4;s4;s1s6;s7;s8s9;s3;s5;s5;s5;s6;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29966.inp" -scrdir="/scratch/" chk=000097779.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 8 3 19 4 5 11 6 7 12 13 14 8 15 9 16 10 10 17 18 1.721 1.4322 0.9725 1.4914 1.5318 1.0966 1.3949 1.3949 1.0949 1.0955 1.0957 1.395 1.0874 1.3948 1.0867 1.395 1.3948 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 4 4 5 3 3 6 3 3 3 12 12 13 4 4 8 4 4 9 1 1 6 7 7 10 8 8 9 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 4 5 11 5 11 11 6 7 7 12 13 14 13 14 14 8 15 15 9 16 16 6 10 10 10 17 17 9 18 18 107.4956 109.9392 108.8241 106.6847 112.6919 110.1624 108.3416 120.0278 119.9722 120.0 111.4458 111.9177 110.0356 108.6624 108.4191 106.1634 119.9965 120.3348 119.666 120.0087 120.9063 119.085 120.023 119.9842 119.9928 119.9936 120.006 120.0003 120.0083 120.803 119.1887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 2 2 5 5 11 11 2 2 2 4 4 4 11 11 11 3 3 7 7 3 3 6 6 4 4 15 15 4 4 16 16 1 1 6 6 7 7 17 17 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 5 11 6 7 6 7 6 7 12 13 14 12 13 14 12 13 14 8 15 8 15 9 16 9 16 1 10 1 10 10 17 10 17 9 18 9 18 8 18 8 18 -178.9244 57.211 -59.4847 -63.1448 116.8218 58.4378 -121.5956 179.5614 -0.4721 177.7722 55.8591 -61.9239 55.5592 -66.3538 175.8632 -66.5964 171.4905 53.7075 179.9617 0.5564 -0.0048 -179.4102 -179.9664 0.0312 0.0002 179.9978 179.9601 0.0 -0.6306 179.4093 0.0094 -179.9993 -179.9883 0.003 -179.9506 0.0288 0.0096 179.989 -0.0143 -179.994 179.9944 0.0147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 114 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3214 LenP2D= 11308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.74D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00284 0.00368 0.01768 0.02026 0.02153 0.02156 0.02157 0.02158 0.02188 0.02221 0.02322 0.05089 0.05458 0.05613 0.06293 0.08020 0.14523 0.15061 0.15993 0.16002 0.16042 0.16114 0.16215 0.16372 0.17519 0.18697 0.19558 0.22125 0.23835 0.24979 0.25571 0.28977 0.29606 0.34056 0.34194 0.34300 0.34558 0.34761 0.35179 0.35258 0.35279 0.35737 0.41589 0.42450 0.42708 0.45943 0.46472 0.46673 0.50718 0.53393 RFO step: Lambda=-7.10518530D-08. 1 2 3 0.00065032 0.00000108 0.00000000 0.00000106 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.45748 2.78440 1.87020 2.88287 2.92277 2.10221 2.67416 2.67863 2.08719 2.08642 2.09266 2.65751 2.06348 2.66807 2.07282 2.65960 2.67378 2.06980 2.06685 1.90248 1.87318 1.93282 1.90943 1.95176 1.89458 1.90133 2.10436 2.09133 2.08713 1.93824 1.91949 1.93651 1.88951 1.88110 1.89766 2.07331 2.08405 2.12569 2.10194 2.09372 2.08749 2.07052 2.07122 2.14144 2.10366 2.09686 2.08266 2.05887 2.10874 2.11556 3.01978 0.88492 -1.21099 -0.31187 2.85880 1.81116 -1.30135 -2.37394 0.79673 3.10302 1.01186 -1.08836 1.01471 -1.07644 3.10652 -1.07942 3.11261 1.01238 -3.10532 0.05347 0.00726 -3.11713 3.10561 -0.04438 -0.00719 3.12600 -3.14055 -0.00229 -0.01658 3.12168 0.00199 3.13813 -3.13123 0.00491 3.13542 0.00026 -0.00283 -3.13799 0.00297 3.13810 -3.13322 0.00191 -0.00008 -0.00008 0.00004 0.00005 0.00004 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00008 -0.00003 -0.00011 0.00002 -0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00009 0.00003 -0.00011 0.00013 0.00009 -0.00005 0.00003 0.00001 0.00010 -0.00015 0.00006 0.00002 0.00001 -0.00005 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 0.00166 0.00188 0.00181 -0.00038 -0.00020 -0.00058 -0.00040 -0.00046 -0.00028 -0.00029 -0.00029 -0.00017 -0.00010 -0.00010 0.00002 -0.00025 -0.00025 -0.00013 0.00018 0.00012 0.00000 -0.00005 -0.00017 -0.00015 0.00001 0.00003 -0.00009 0.00001 -0.00003 0.00006 -0.00003 -0.00002 -0.00005 -0.00004 0.00007 0.00008 -0.00003 -0.00002 0.00004 0.00003 0.00003 0.00002 -0.00045 -0.00025 0.00006 0.00020 0.00014 0.00007 0.00003 0.00000 0.00002 0.00003 -0.00005 0.00006 -0.00001 -0.00002 0.00001 0.00006 -0.00002 0.00003 0.00002 0.00005 0.00013 0.00010 0.00016 -0.00005 -0.00015 -0.00018 0.00001 -0.00003 0.00002 -0.00017 0.00006 -0.00019 0.00004 0.00017 0.00010 0.00009 -0.00010 0.00000 -0.00008 -0.00002 0.00010 0.00008 0.00009 -0.00017 0.00007 0.00001 -0.00008 0.00007 -0.00009 0.00002 0.00201 0.00194 0.00200 0.00026 0.00033 0.00043 0.00051 0.00007 0.00015 0.00013 0.00015 0.00011 -0.00007 -0.00005 -0.00009 0.00027 0.00029 0.00025 0.00019 0.00046 0.00011 0.00039 -0.00029 -0.00032 -0.00021 -0.00025 0.00012 0.00005 -0.00016 -0.00023 0.00015 0.00008 0.00018 0.00011 -0.00019 -0.00008 -0.00012 -0.00001 0.00002 -0.00010 0.00009 -0.00002 -0.00039 -0.00016 0.00003 0.00009 0.00016 0.00003 0.00005 -0.00002 0.00002 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00001 0.00005 -0.00003 0.00002 0.00002 0.00003 0.00009 0.00001 0.00019 -0.00017 -0.00003 -0.00009 -0.00004 0.00001 0.00002 -0.00007 -0.00009 -0.00013 0.00007 0.00019 0.00005 0.00008 -0.00012 0.00003 -0.00008 0.00002 0.00006 0.00008 0.00007 -0.00015 0.00006 -0.00001 -0.00005 0.00007 -0.00007 0.00000 0.00368 0.00382 0.00380 -0.00012 0.00013 -0.00015 0.00011 -0.00038 -0.00013 -0.00016 -0.00014 -0.00006 -0.00017 -0.00016 -0.00007 0.00002 0.00004 0.00013 0.00037 0.00059 0.00012 0.00033 -0.00045 -0.00047 -0.00020 -0.00021 0.00003 0.00006 -0.00019 -0.00016 0.00012 0.00005 0.00013 0.00007 -0.00012 0.00000 -0.00015 -0.00003 0.00006 -0.00006 0.00012 0.00000 3.45710 2.78423 1.87022 2.88296 2.92293 2.10225 2.67420 2.67860 2.08720 2.08644 2.09261 2.65754 2.06347 2.66807 2.07283 2.65965 2.67375 2.06982 2.06687 1.90251 1.87327 1.93283 1.90962 1.95159 1.89456 1.90124 2.10432 2.09134 2.08716 1.93817 1.91940 1.93638 1.88957 1.88128 1.89770 2.07339 2.08393 2.12572 2.10186 2.09374 2.08755 2.07061 2.07129 2.14128 2.10372 2.09685 2.08261 2.05894 2.10867 2.11556 3.02346 0.88874 -1.20719 -0.31199 2.85893 1.81101 -1.30125 -2.37432 0.79660 3.10286 1.01172 -1.08842 1.01454 -1.07660 3.10645 -1.07940 3.11265 1.01251 -3.10495 0.05405 0.00738 -3.11680 3.10516 -0.04485 -0.00739 3.12579 -3.14051 -0.00223 -0.01677 3.12151 0.00211 3.13819 -3.13110 0.00498 3.13530 0.00026 -0.00298 -3.13802 0.00302 3.13803 -3.13310 0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000019 0.003851 0.000650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.467689e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 8 3 19 4 5 11 6 7 12 13 14 8 15 9 16 10 10 17 18 1.8296 1.4734 0.9897 1.5255 1.5467 1.1124 1.4151 1.4175 1.1045 1.1041 1.1074 1.4063 1.0919 1.4119 1.0969 1.4074 1.4149 1.0953 1.0937 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 3 2 2 2 4 4 5 3 3 6 3 3 3 12 12 13 4 4 8 4 4 9 1 1 6 7 7 10 8 8 9 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 4 5 11 5 11 11 6 7 7 12 13 14 13 14 14 8 15 15 9 16 16 6 10 10 10 17 17 9 18 18 109.004 107.3253 110.7422 109.4021 111.8277 108.5516 108.9381 120.571 119.8244 119.5838 111.053 109.9785 110.9539 108.2608 107.7789 108.7278 118.792 119.4074 121.7931 120.4323 119.9616 119.6044 118.6321 118.6723 122.6953 120.5308 120.1411 119.3274 117.9643 120.822 121.2127 -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 D39 D40 D41 19 19 19 2 2 5 5 11 11 2 2 2 4 4 4 11 11 11 3 3 7 7 3 3 6 6 4 4 15 15 4 4 16 16 1 1 6 6 7 7 17 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 5 11 6 7 6 7 6 7 12 13 14 12 13 14 12 13 14 8 15 8 15 9 16 9 16 1 10 1 10 10 17 10 17 9 18 9 18 8 18 8 173.0207 50.7024 -69.3846 -17.869 163.7971 103.7718 -74.5621 -136.0168 45.6493 177.7897 57.9754 -62.3586 58.1387 -61.6755 177.9905 -61.8464 178.3393 58.0054 -177.9217 3.0635 0.4162 -178.5986 177.9384 -2.5428 -0.412 179.1068 -179.94 -0.1313 -0.9498 178.859 0.1143 179.8018 -179.4063 0.2813 179.6462 0.0149 -0.1624 -179.7938 0.17 179.7998 -179.5201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:5,9,7,10,6,3,4,8,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:19ClOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s4;s4;s1s6;s7;s8s9;s3;s5;s5;s5;s6;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.491551 0.000000 5.200188 1.432243 0.000000 4.000445 2.394254 1.491393 0.000000 5.536546 2.411105 1.531776 2.516582 0.000000 2.703818 2.995525 2.500431 1.394915 3.065842 0.000000 4.510850 3.450479 2.499732 1.394916 3.601466 2.416065 0.000000 1.721037 4.288100 3.782203 2.416118 4.370820 1.395027 2.789813 0.000000 4.000104 4.617364 3.781662 2.416109 4.761761 2.789980 1.394843 2.416193 0.000000 2.703294 4.955794 4.281163 2.789770 5.073530 2.416167 2.415857 1.395024 1.394839 0.000000 6.095675 2.038551 1.096595 2.134056 2.146165 3.405305 2.572490 4.549948 3.965176 4.771146 0.000000 5.649318 3.371889 2.184392 2.762785 1.094909 3.339781 3.572612 4.450507 4.627679 4.993695 2.542608 0.000000 5.037629 2.664148 2.190680 2.852144 1.095461 2.881735 4.130493 4.171515 5.114450 5.131042 3.071377 1.779459 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3.636181 4.367284 3.411004 4.459513 0.000000 5.718652 4.129769 2.749893 2.182976 3.215288 3.442753 1.096890 3.889063 2.174099 3.444089 2.591223 2.697259 3.865176 4.046144 4.341253 0.000000 4.965032 5.842019 4.724302 3.447860 5.265830 3.926569 2.178553 3.413226 1.095291 2.172493 4.830785 4.773126 5.536344 6.269257 5.018318 2.503749 0.000000 2.922547 6.086124 5.467324 3.942297 6.182390 3.456137 3.451575 2.180464 2.191369 1.093732 5.926667 6.051446 6.084186 7.264662 4.361119 4.354322 2.518241 0.000000 6.159301 0.989665 2.024881 3.280897 2.597148 3.686398 4.516851 5.090749 5.727893 5.983904 2.444073 3.634091 2.896166 2.474198 3.225063 4.749831 6.673733 7.049299 0.000000 1.8476134 0.6914301 0.5364474 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3195 LenP2D= 11226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 9.07D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -844.690969697055 -844.741542082599 -0.050572385544 -844.904915480878 -0.163373398279 -844.907431162498 -0.002515681620 -844.919404825405 -0.011973662907 -844.919965274376 -0.000560448972 -844.919982638595 -0.000017364219 -844.919985143039 -0.000002504444 -844.920200306907 -0.000215163868 -844.920200466519 -0.000000159611 -844.920200443865 0.000000022654 -844.920200512408 -0.000000068543 -844.920200513022 -0.000000000613 -844.920200513117 -0.000000000095 -844.920200513140 -0.000000000023 -844.920200513134 0.000000000006 -844.920200513 16 8.423876081492e+02 -3.137939762582e+03 8.767728714195e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.36767269e-01 -6.78249398e-01 5.93346678e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.028485341 0.036565635 -0.000663949 -0.011932101 0.012634552 -0.027951277 0.010842020 -0.001699998 0.017406732 0.006243928 -0.002275046 -0.003415873 0.001881554 -0.000627718 0.005325038 -0.001078445 0.012975349 -0.000443033 0.002051321 -0.010269539 0.000821311 0.022238407 -0.025608654 0.000428568 -0.002359266 -0.006819371 0.000801483 -0.015778770 -0.005464686 0.000170172 -0.000633962 -0.012176444 0.005974452 -0.001053899 -0.001743956 0.006045884 -0.005173693 0.004301707 -0.001266446 0.008260152 -0.001127807 0.001660433 0.002346085 0.004249608 -0.000936955 0.005725554 -0.003604326 -0.000548041 -0.003409066 -0.005141029 0.000023293 -0.005955529 0.001383806 -0.000088756 0.016271051 0.004447915 -0.003343035 0.036565635 0.010506285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.932787086666 -844.932825132069 -0.000038045403 -844.932825409950 -0.000000277880 -844.932825585161 -0.000000175212 -844.932825694489 -0.000000109328 -844.932825704190 -0.000000009701 -844.932825704465 -0.000000000274 -844.932825704478 -0.000000000013 -844.932825704487 -0.000000000009 -844.932825704 9 8.416726331173e+02 -3.116758122696e+03 8.667020406170e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -100.695091 -18.768225 -9.968699 -9.963467 -9.924865 -9.917977 -9.917233 -9.913634 -9.910949 -9.901489 -9.174128 -6.999808 -6.986238 -6.985850 -0.937539 -0.805032 -0.760057 -0.713172 -0.674761 -0.659514 -0.589665 -0.551974 -0.522923 -0.466674 -0.463386 -0.419872 -0.407159 -0.398839 -0.394022 -0.380811 -0.358628 -0.346384 -0.338774 -0.320022 -0.312583 -0.286132 -0.282871 -0.261208 -0.235285 -0.227191 -0.215280 -0.046055 -0.043944 -0.008773 0.035470 0.081254 0.095755 0.105050 0.107752 0.125723 0.130469 0.142134 0.158348 0.162829 0.175135 0.186702 0.194604 0.214606 0.224033 0.248406 0.262546 0.264746 0.285031 0.289253 0.309578 0.334591 0.339569 0.343911 0.355358 0.362909 0.372797 0.392129 0.399543 0.403622 0.412485 0.424551 0.436491 0.475307 0.485394 0.495564 0.515889 0.529586 0.589110 0.606441 0.620406 0.627969 0.651327 0.684474 0.699044 0.731141 0.762300 0.782604 0.796656 0.875469 0.888272 0.897659 0.921728 0.960960 0.991537 1.008442 1.022157 1.052069 1.074563 1.101222 1.112067 1.144756 1.184075 1.221805 1.280045 1.325640 1.455344 1.687275 5.883318 5.915298 5.918059 8.814531 22.284398 22.510537 22.535614 22.580719 22.615953 22.648041 22.683773 22.773019 41.497292 217.715848 137.016896 29.118529 15.960362 15.956414 15.954965 15.955879 15.955179 15.954941 15.953675 15.956365 21.398059 20.479140 20.497401 20.497512 2.513804 1.840265 2.260671 1.698517 1.709888 1.831477 1.504248 1.537004 1.654367 1.152777 1.477410 1.349006 1.510758 1.354356 1.368122 1.522292 1.148642 1.154432 1.184713 1.693269 1.477672 2.040769 1.742652 2.377428 1.723728 1.653370 1.699364 1.481978 1.457284 2.665316 1.481459 1.653094 1.567156 1.095689 1.311624 1.577743 1.165561 1.197936 1.218572 1.024505 1.281030 1.432841 1.394901 1.459960 1.097145 1.174394 1.404212 1.288492 1.273998 1.359315 1.386414 1.728537 1.562860 1.723225 1.834062 1.980085 2.090523 1.898954 1.811467 1.899046 1.834472 1.935868 2.436049 1.670715 1.722324 2.058783 1.994852 2.459724 2.101726 2.350137 3.164417 2.390074 2.607266 2.776154 3.189373 2.605650 2.727182 2.672938 2.763760 2.738369 3.190137 3.015984 3.025736 2.929265 2.984248 2.984364 2.688123 3.115597 2.784192 2.752094 2.736856 2.884109 2.855052 2.674603 3.051178 2.731133 2.953244 4.789790 16.519475 16.518043 16.578729 34.858562 57.408384 57.412448 57.407343 57.405450 57.380241 57.392599 57.397749 57.383138 105.850020 561.918806 8.416726331173D+02 PT876.400S 2017-06-21T20:46:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O C C C C C C C C H H H H H H H H H -0.012914 -0.432355 -0.257044 0.614111 -0.722962 -0.329187 -0.491503 -0.167894 -0.202884 -0.228214 0.204170 0.233281 0.240286 0.209050 0.266860 0.242820 0.236212 0.254407 0.343760 0.00000 -9.91798 -9.91723 -9.91363 -9.91095 -9.90149 -9.17413 -6.99981 -6.98624 -6.98585 -0.93754 -0.80503 -0.76006 -0.71317 -0.67476 -0.65951 -0.58966 -0.55197 -0.52292 -0.46667 -0.46339 -0.41987 -0.40716 -0.39884 -0.39402 -0.38081 -0.35863 -0.34638 -0.33877 -0.32002 -0.31258 -0.28613 -0.28287 -0.26121 -0.23529 -0.22719 -0.21528 -0.04605 -0.04394 -0.00877 0.03547 0.08125 0.09575 0.10505 0.10775 0.12572 0.13047 0.14213 0.15835 0.16283 0.17513 0.18670 0.19460 0.21461 0.22403 0.24841 0.26255 0.26475 0.28503 0.28925 0.30958 0.33459 0.33957 0.34391 0.35536 0.36291 0.37280 0.39213 0.39954 0.40362 0.41248 0.42455 0.43649 0.47531 0.48539 0.49556 0.51589 0.52959 0.58911 0.60644 0.62041 0.62797 0.65133 0.68447 0.69904 0.73114 0.76230 0.78260 0.79666 0.87547 0.88827 0.89766 0.92173 0.96096 0.99154 1.00844 1.02216 1.05207 1.07456 1.10122 1.11207 1.14476 1.18407 1.22181 1.28004 1.32564 1.45534 1.68728 5.88332 5.91530 5.91806 8.81453 22.28440 22.51054 22.53561 22.58072 22.61595 22.64804 22.68377 22.77302 41.49729 217.71585 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 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0.04369 -0.19038 -0.20128 0.23159 0.00682 0.35318 -0.00673 0.38995 0.03465 -0.15296 0.13661 0.17588 0.01249 -0.00533 -0.46947 0.14022 -0.01193 0.23431 -0.61927 -1.34931 -1.34236 -0.32125 0.02330 0.20875 -0.18986 0.05144 -0.20564 -0.44027 -0.42560 -0.04106 -0.07550 0.14292 -0.17577 0.33417 0.35738 0.15112 -0.03688 0.00248 -0.00729 -0.01489 -0.04043 -0.05165 -0.01650 -0.01125 0.02530 0.01232 -0.01434 -0.01204 -0.01005 -0.03340 -0.00831 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|19 H 1S|2S 0.74383 1.22403 0.97455 1.01044 1.08684 0.92982 1.79456 1.79186 1.80117 0.22798 0.22825 0.22800 0.81861 0.78356 0.89707 0.80878 0.76471 0.95913 1.13235 0.85947 0.94384 0.92379 1.06902 1.11662 1.25089 0.31464 0.37652 0.48506 1.17445 0.81407 0.74126 0.60778 0.90405 0.79883 0.84121 0.14476 0.07382 0.07976 1.17442 0.81398 0.76007 0.39275 0.89566 0.90330 0.78136 -0.18278 -0.16887 0.16686 1.17426 0.81433 0.72857 0.68171 0.90921 0.93174 0.86709 0.20087 0.26158 0.13197 1.17435 0.81399 0.75050 0.55765 0.89611 0.93938 0.78930 -0.03712 0.24936 0.21949 1.17436 0.81409 0.74933 0.54870 0.92324 0.90756 0.78962 0.13455 0.13760 0.24410 1.17452 0.81394 0.75095 0.64433 0.87428 0.82888 0.82406 -0.03552 -0.02466 0.22254 1.17442 0.81415 0.75690 0.51336 0.91449 0.91505 0.77361 -0.02566 0.13932 0.23195 1.17438 0.81411 0.75323 0.53060 0.94820 0.88038 0.78796 0.16417 -0.01268 0.20559 0.51545 0.27889 0.50895 0.26009 0.50683 0.24890 0.51031 0.28141 0.50588 0.18577 0.51565 0.25039 0.51530 0.25407 0.51161 0.23225 0.48853 0.16323 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O C C C C C C C C H H H H H H H H H -0.073183 -0.472214 -0.179981 0.463254 -0.701321 -0.353009 -0.423165 -0.073332 -0.207607 -0.245943 0.205660 0.230960 0.244271 0.208284 0.308352 0.233968 0.230629 0.256139 0.348239 0.00000 1.28335085e+00 -8.53316504e-01 6.57733990e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2620 -2.1689 1.6718 4.2590 -55.9647 -64.4587 -70.3093 5.3146 -0.6806 -0.4706 7.6129 -0.8811 -6.7318 5.3146 -0.6806 -0.4706 90.5360 -56.4614 23.9267 21.2755 -19.4809 8.3671 17.8096 -16.2493 12.2873 -0.2993 -1566.6908 -643.8011 -280.9113 180.6167 -153.9023 108.3194 92.7973 -110.3929 114.4086 -383.4820 -346.7707 -157.3621 25.9902 -45.8624 29.1474 0 -844.9328257 8.576E-9 4.183E-5 5.660011,-0.6551095,-5.0049015,3.951276,-0.5060255,-0.3498762 C01 [X(C8H9Cl1O1)] 1.2833508 -0.8533165 0.657734 @ 0.000057725 -0.000049327 0.000018261 -0.000063052 -0.000062415 0.000065182 0.000073325 0.000126016 -0.000103981 -0.000044274 -0.000066030 0.000002890 0.000045402 0.000001601 0.000078433 -0.000008027 0.000028681 0.000018134 -0.000007819 -0.000019784 0.000007590 -0.000072091 0.000108335 -0.000044203 0.000011962 0.000049989 -0.000008489 0.000008973 -0.000044910 0.000021821 0.000003307 -0.000039329 0.000017855 -0.000022453 -0.000018442 -0.000005636 -0.000012031 0.000002743 0.000006265 -0.000017345 -0.000011066 -0.000026383 0.000019545 -0.000012316 -0.000019779 0.000004789 -0.000003085 -0.000011173 -0.000017807 -0.000000137 0.000005693 -0.000009404 0.000022625 -0.000005145 0.000049277 -0.000013148 -0.000017335 147.538 AuxInfo=1/0/N:5,9,7,10,6,3,4,8,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:19ClOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s4;s4;s1s6;s7;s8s9;s3;s5;s5;s5;s6;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000097779 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 147.538 0 1 AuxInfo=1/0/N:5,9,7,10,6,3,4,8,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:19ClOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s4;s4;s1s6;s7;s8s9;s3;s5;s5;s5;s6;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30605.inp" -scrdir="/scratch/" chk=000097779-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 000097779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000109 0.000046 0.016951 0.004033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.171918e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 563.4506484082 126 288 126 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:5,9,7,10,6,3,4,8,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:19ClOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s4;s4;s1s6;s7;s8s9;s3;s5;s5;s5;s6;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.232345 0.000000 5.340828 1.473438 0.000000 4.109584 2.416008 1.525549 0.000000 6.159760 2.485437 1.546663 2.544420 0.000000 2.791245 2.721202 2.554559 1.415102 3.511870 0.000000 4.621838 3.733354 2.547046 1.417469 3.241148 2.447919 0.000000 1.829621 4.119875 3.834960 2.428398 4.687859 1.406295 2.792231 0.000000 4.104357 4.855766 3.848859 2.455611 4.507920 2.831292 1.411883 2.418733 0.000000 2.792715 5.029675 4.373659 2.848634 5.127017 2.469143 2.454588 1.407399 1.414901 0.000000 6.102663 2.120747 1.112444 2.155161 2.178649 3.346917 2.736909 4.514126 4.105998 4.851852 0.000000 6.520519 3.446342 2.199864 2.798272 1.104492 3.946871 2.984642 4.909142 4.202007 5.048116 2.541011 0.000000 5.760251 2.727746 2.185879 2.809535 1.104086 3.382925 3.646117 4.494100 4.708808 5.081611 3.096379 1.789727 0.000000 7.120207 2.778458 2.200795 3.507415 1.107389 4.453121 4.221161 5.708079 5.546089 6.198240 2.516087 1.786938 1.797341 0.000000 2.937644 2.323694 2.751769 2.170785 3.679712 1.091944 3.434673 2.188166 3.923082 3.461193 3.636181 4.367285 3.411005 4.459513 0.000000 5.718652 4.129768 2.749893 2.182976 3.215288 3.442753 1.096890 3.889062 2.174099 3.444088 2.591222 2.697259 3.865176 4.046144 4.341253 0.000000 4.965032 5.842019 4.724302 3.447859 5.265830 3.926568 2.178552 3.413226 1.095292 2.172492 4.830785 4.773126 5.536344 6.269257 5.018318 2.503749 0.000000 2.922547 6.086124 5.467324 3.942297 6.182390 3.456137 3.451575 2.180465 2.191370 1.093733 5.926667 6.051446 6.084186 7.264662 4.361119 4.354322 2.518241 0.000000 6.159301 0.989664 2.024881 3.280897 2.597148 3.686398 4.516851 5.090748 5.727892 5.983903 2.444073 3.634091 2.896166 2.474198 3.225063 4.749831 6.673732 7.049299 0.000000 C8H9ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:5,9,7,10,6,3,4,8,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:19ClOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s4;s4;s1s6;s7;s8s9;s3;s5;s5;s5;s6;s7;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.8476138 0.6914301 0.5364474 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= 3403 NPrTT= 16889 LenC2= 3195 LenP2D= 11226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 9.07D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -844.728995513811 -844.770705367040 -0.041709853229 -844.920436224670 -0.149730857630 -844.922028397595 -0.001592172925 -844.932103212076 -0.010074814481 -844.932652291393 -0.000549079317 -844.932685535818 -0.000033244425 -844.932689380121 -0.000003844303 -844.932843044467 -0.000153664346 -844.932843180549 -0.000000136082 -844.932843146557 0.000000033992 -844.932843207984 -0.000000061427 -844.932843210833 -0.000000002849 -844.932843210966 -0.000000000133 -844.932843210975 -0.000000000009 -844.932843210975 0.000000000001 -844.932843211 16 8.416726228291e+02 -3.116758108262e+03 8.667019938136e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33059673. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 2.18D+02 8.39D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 4.48D+01 1.07D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 3.05D-01 1.12D-01. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 2.43D-04 2.24D-03. 35 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 3.66D-08 2.23D-05. 6 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 5.10D-12 3.32D-07. 2 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 9.25D-16 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 271 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.867 -4.532 105.707 2.948 -1.688 50.660 226.895 -17.010 208.009 12.492 -4.105 74.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT514.799S 2017-06-21T20:48:35.000+02:00 -100.69509 -18.76825 -9.96870 -9.96347 -9.92486 -9.91798 -9.91723 -9.91363 -9.91095 -9.90149 -9.17413 -6.99981 -6.98624 -6.98585 -0.93755 -0.80503 -0.76006 -0.71317 -0.67476 -0.65951 -0.58967 -0.55197 -0.52292 -0.46667 -0.46339 -0.41987 -0.40716 -0.39884 -0.39402 -0.38081 -0.35863 -0.34638 -0.33877 -0.32002 -0.31258 -0.28614 -0.28287 -0.26121 -0.23529 -0.22720 -0.21528 -0.04605 -0.04395 -0.00877 0.03546 0.08126 0.09575 0.10505 0.10776 0.12571 0.13046 0.14214 0.15835 0.16282 0.17513 0.18670 0.19460 0.21461 0.22397 0.24840 0.26255 0.26474 0.28504 0.28927 0.30951 0.33457 0.33951 0.34389 0.35536 0.36290 0.37279 0.39220 0.39958 0.40359 0.41245 0.42458 0.43648 0.47534 0.48539 0.49555 0.51586 0.52959 0.58910 0.60644 0.62040 0.62798 0.65131 0.68448 0.69904 0.73114 0.76229 0.78259 0.79664 0.87547 0.88826 0.89766 0.92173 0.96096 0.99153 1.00843 1.02215 1.05208 1.07456 1.10122 1.11203 1.14477 1.18404 1.22180 1.28003 1.32563 1.45535 1.68725 5.88331 5.91528 5.91806 8.81454 22.28440 22.51054 22.53562 22.58072 22.61595 22.64804 22.68378 22.77302 41.49727 217.71585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O C C C C C C C C H H H H H H H H H -0.073166 -0.472122 -0.180299 0.463576 -0.701238 -0.353111 -0.423274 -0.073383 -0.207611 -0.245936 0.205659 0.230952 0.244267 0.208278 0.308389 0.234005 0.230638 0.256126 0.348251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O C C C C C C C C -0.073166 -0.123871 0.025359 0.463576 -0.017741 -0.044722 -0.189269 -0.073383 0.023027 0.010190 0.00000 -1.49116215e+00 7.40975111e-01 1.87246093e-01 1.29867265e+02 -4.53189999e+00 1.05706788e+02 2.94828803e+00 -1.68844516e+00 5.06596883e+01 -11.0261 -1.1373 0.0005 0.0018 0.0023 9.5015 32.2560 128.2483 151.5699 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 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 32.1529 128.2387 151.5689 181.8708 250.2989 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