Gaussian 09 GINC-KIMIK2072 CBGUSER 000096254 EM64L-G09RevD.01 29-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 195.53619999999995 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,13,12,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:18ClOOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19642.inp" -scrdir="/scratch/" chk=000096254.chk nprocshared=4 mem=3GB #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 000096254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 4 5 6 6 6 7 7 8 9 9 10 10 11 8 12 17 13 18 12 13 7 8 12 9 13 10 11 14 11 15 16 1.7278 1.3588 0.9811 1.3601 0.981 1.2314 1.2337 1.3949 1.3949 1.4612 1.3949 1.4573 1.3949 1.3948 1.0869 1.3949 1.087 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 7 7 8 6 6 9 1 1 6 7 7 11 8 8 11 9 9 10 2 2 4 3 3 5 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 18 8 12 12 9 13 13 6 10 10 11 14 14 11 15 15 10 16 16 4 6 6 5 7 7 111.872 111.8531 119.9968 119.3616 120.6416 119.998 121.5796 118.4224 121.6444 118.3545 120.0011 120.0062 121.8741 118.1141 120.002 120.938 119.0601 119.9958 120.0208 119.983 122.6261 112.2054 125.1685 122.3293 112.3634 125.3073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 1 1 6 6 7 7 14 14 8 8 15 15 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 4 6 5 7 9 13 9 13 1 10 1 10 2 4 2 4 11 14 11 14 3 5 3 5 11 15 11 15 10 16 10 16 9 16 9 16 -0.0557 -179.9968 -0.0379 -179.9721 -0.0045 179.9781 -179.9708 0.0118 -179.9997 0.0046 -0.0339 179.9704 -90.0894 89.9713 89.9445 -89.9948 -0.005 179.1209 -179.9882 -0.8623 149.9492 -29.9827 -30.0679 150.0002 -179.9909 0.0494 0.0049 -179.9548 0.0145 179.801 -179.1439 0.6426 -0.0144 -179.801 179.946 0.1594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22023 LenC2= 3963 LenP2D= 13768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.64D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00908 0.01777 0.01930 0.02063 0.02150 0.02156 0.02157 0.02160 0.02166 0.02215 0.02225 0.03452 0.05361 0.06084 0.15055 0.15902 0.16000 0.16015 0.16489 0.20173 0.22121 0.23333 0.23911 0.24676 0.24990 0.25087 0.25131 0.27079 0.28488 0.29538 0.35161 0.35192 0.35273 0.36493 0.38455 0.42443 0.43539 0.46027 0.46514 0.47447 0.50550 0.50806 0.51326 0.51525 0.52931 0.87949 0.92258 RFO step: Lambda=-1.27577157D-07. 1 2 0.00073087 0.00000027 0.00000101 0.00000100 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 3.43701 2.63028 1.88239 2.64731 1.87950 2.35456 2.36842 2.69537 2.66567 2.85936 2.67804 2.81677 2.66219 2.66197 2.06411 2.66799 2.06664 2.06774 1.90930 1.89962 2.05612 2.13250 2.09382 2.10252 2.07773 2.10293 2.08933 2.05924 2.13459 2.09868 2.07123 2.11328 2.07900 2.09128 2.11291 2.09547 2.10002 2.08770 2.16329 1.93394 2.18390 2.12525 1.96233 2.19560 -0.09277 3.11459 -0.00361 3.13574 0.00322 3.14109 -3.09664 0.04122 3.13320 -0.00100 -0.04916 3.09982 -1.55063 1.65768 1.63357 -1.44131 -0.00247 3.13955 -3.14028 0.00174 3.12149 -0.02245 -0.02383 3.11542 -3.13631 0.00364 -0.00199 3.13797 -0.00060 3.14139 3.14056 -0.00064 0.00279 -3.13920 -3.13715 0.00405 0.00008 -0.00009 -0.00003 0.00004 -0.00003 0.00001 -0.00010 0.00003 -0.00006 -0.00007 -0.00001 -0.00005 -0.00005 -0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00004 -0.00001 0.00001 0.00004 -0.00005 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00006 -0.00007 0.00003 -0.00005 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00000 -0.00002 0.00007 -0.00006 -0.00012 -0.00015 -0.00001 0.00005 -0.00007 0.00002 -0.00008 -0.00008 -0.00007 -0.00004 0.00002 -0.00004 -0.00001 -0.00004 -0.00004 -0.00012 0.00011 -0.00001 0.00005 0.00005 -0.00011 0.00004 -0.00014 0.00010 0.00001 -0.00004 0.00004 -0.00003 0.00006 -0.00003 -0.00001 0.00004 -0.00003 0.00005 0.00027 -0.00030 0.00001 0.00000 0.00000 0.00001 -0.00041 -0.00009 0.00039 0.00008 0.00006 0.00052 0.00050 -0.00014 -0.00024 -0.00057 -0.00066 -0.00056 -0.00100 -0.00011 -0.00056 0.00011 0.00017 0.00013 0.00019 -0.00019 0.00032 -0.00020 0.00031 0.00011 0.00004 0.00021 0.00014 -0.00014 -0.00032 -0.00020 -0.00038 -0.00001 0.00017 0.00006 0.00024 0.00017 -0.00019 -0.00004 0.00008 0.00000 0.00010 -0.00003 0.00005 -0.00016 -0.00017 -0.00002 -0.00003 -0.00007 -0.00005 0.00004 0.00007 0.00000 -0.00001 0.00004 -0.00006 -0.00008 0.00005 0.00003 0.00003 0.00008 -0.00010 -0.00015 0.00003 0.00012 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00014 -0.00016 0.00007 -0.00019 0.00012 0.00005 0.00016 0.00005 -0.00018 0.00019 0.00041 0.00018 0.00040 -0.00015 -0.00016 -0.00015 -0.00016 0.00021 0.00031 0.00021 0.00031 -0.00008 -0.00003 -0.00031 -0.00026 -0.00019 -0.00044 0.00003 -0.00022 0.00003 0.00007 0.00004 0.00008 -0.00005 0.00013 -0.00010 0.00008 0.00007 -0.00011 0.00003 -0.00015 0.00041 -0.00019 -0.00006 0.00015 -0.00006 -0.00002 -0.00018 0.00004 -0.00012 -0.00023 0.00000 -0.00012 -0.00015 -0.00012 0.00000 0.00009 -0.00005 -0.00002 0.00000 -0.00010 -0.00020 0.00016 0.00002 0.00008 0.00013 -0.00021 -0.00011 -0.00011 0.00022 0.00001 -0.00005 0.00004 -0.00007 0.00013 -0.00006 -0.00004 0.00006 -0.00002 0.00007 0.00041 -0.00045 0.00007 -0.00019 0.00012 0.00006 -0.00025 -0.00004 0.00021 0.00026 0.00047 0.00070 0.00090 -0.00029 -0.00040 -0.00072 -0.00082 -0.00035 -0.00069 0.00010 -0.00024 0.00002 0.00014 -0.00018 -0.00007 -0.00037 -0.00011 -0.00017 0.00009 0.00014 0.00011 0.00024 0.00021 -0.00019 -0.00019 -0.00030 -0.00030 0.00006 0.00006 0.00009 0.00009 3.43742 2.63009 1.88233 2.64746 1.87944 2.35454 2.36823 2.69540 2.66556 2.85913 2.67804 2.81666 2.66204 2.66186 2.06411 2.66808 2.06659 2.06772 1.90930 1.89952 2.05592 2.13266 2.09384 2.10260 2.07786 2.10272 2.08922 2.05914 2.13480 2.09869 2.07118 2.11332 2.07893 2.09141 2.11284 2.09543 2.10008 2.08768 2.16335 1.93435 2.18345 2.12533 1.96214 2.19572 -0.09271 3.11434 -0.00364 3.13595 0.00349 3.14156 -3.09594 0.04213 3.13291 -0.00141 -0.04987 3.09900 -1.55098 1.65699 1.63367 -1.44155 -0.00244 3.13969 -3.14046 0.00167 3.12112 -0.02257 -0.02400 3.11550 -3.13618 0.00375 -0.00174 3.13818 -0.00079 3.14120 3.14025 -0.00094 0.00285 -3.13914 -3.13706 0.00414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000029 0.003080 0.000731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.514046e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 4 5 6 6 6 7 7 8 9 9 10 10 11 8 12 17 13 18 12 13 7 8 12 9 13 10 11 14 11 15 16 1.8188 1.3919 0.9961 1.4009 0.9946 1.246 1.2533 1.4263 1.4106 1.5131 1.4172 1.4906 1.4088 1.4087 1.0923 1.4118 1.0936 1.0942 -DE/DX = 0.0001|-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 = -0.0001|-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 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 12 13 7 7 8 6 6 9 1 1 6 7 7 11 8 8 11 9 9 10 2 2 4 3 3 5 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 18 8 12 12 9 13 13 6 10 10 11 14 14 11 15 15 10 16 16 4 6 6 5 7 7 109.3947 108.8402 117.807 122.183 119.9669 120.4652 119.0454 120.489 119.7099 117.9859 122.3029 120.2454 118.6726 121.082 119.1177 119.8216 121.0606 120.0614 120.3223 119.6162 123.9473 110.8066 125.1285 121.768 112.4332 125.7987 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 17 17 18 18 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 1 1 6 6 7 7 14 14 8 8 15 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 12 12 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 4 6 5 7 9 13 9 13 1 10 1 10 2 4 2 4 11 14 11 14 3 5 3 5 11 15 11 15 10 16 10 16 9 16 9 -5.3155 178.4531 -0.2066 179.6648 0.1847 179.9712 -177.4246 2.3619 179.5192 -0.0576 -2.8164 177.6068 -88.8444 94.9781 93.5966 -82.5809 -0.1414 179.883 -179.9249 0.0996 178.8484 -1.2864 -1.3651 178.5001 -179.6976 0.2086 -0.1139 179.7923 -0.0343 179.9885 179.9407 -0.0365 0.1596 -179.863 -179.7453 -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 0 195.53619999999995 AuxInfo=1/0/N:11,9,10,7,8,6,13,12,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:18ClOOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.545016 0.000000 6.279655 4.413962 0.000000 3.575325 2.273048 4.777725 0.000000 5.540664 3.324498 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0.20932 0.51443 0.22046 0.51798 0.23330 0.47590 0.13368 0.47561 0.13354 0.3964 -3.3241 2.0058 3.9026 -70.2546 -71.6218 -85.7733 -0.0796 3.2441 9.0421 5.6286 4.2615 -9.8901 -0.0796 3.2441 9.0421 101.7346 -14.3269 -3.3701 9.6146 -29.0011 9.0829 22.9407 -3.1312 21.7023 6.5659 -1467.1951 -986.0939 -200.4979 9.1367 45.0210 82.4083 85.3591 -0.0650 -0.7525 -467.9182 -328.0697 -235.2228 6.4703 4.6005 17.0016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.53619999999995 AuxInfo=1/0/N:11,9,10,7,8,6,13,12,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:18ClOOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.600934 0.000000 6.496836 4.784289 0.000000 3.511304 2.329534 4.975252 0.000000 5.548443 3.019759 2.319925 3.137585 0.000000 2.800157 2.392290 3.721001 2.451859 2.925366 0.000000 4.115557 3.277854 2.403749 3.412895 2.445017 1.426326 0.000000 1.818785 3.277404 4.831775 3.289748 4.331137 1.410613 2.429280 0.000000 4.621466 4.542086 2.745342 4.679767 3.696774 2.468284 1.417156 2.803015 0.000000 2.774401 4.542741 5.027105 4.592311 5.152690 2.469492 2.829714 1.408770 2.443376 0.000000 4.094005 5.055507 4.153714 5.157647 4.890195 2.849900 2.450247 2.431789 1.408655 1.411840 0.000000 3.080388 1.391884 4.350164 1.245979 2.685966 1.513108 2.573502 2.532114 3.868393 3.844104 4.361997 0.000000 5.311936 3.456222 1.400897 3.616402 1.253312 2.514082 1.490572 3.793661 2.524610 4.320280 3.816857 2.956487 0.000000 5.713674 5.347284 2.349318 5.506649 3.969961 3.447501 2.164904 3.895105 1.092279 3.440292 2.183134 4.735965 2.717155 0.000000 2.882059 5.349650 6.094725 5.376582 6.224861 3.450967 3.923196 2.170939 3.440918 1.093619 2.186904 4.702748 5.413729 4.355951 0.000000 4.946326 6.123110 4.787769 6.230328 5.844517 3.944086 3.443636 3.423532 2.176677 2.171967 1.094199 5.456015 4.699162 2.524997 2.516872 0.000000 4.196076 0.996115 5.429004 2.422012 3.394959 3.263235 4.137932 4.138599 5.461340 5.461137 6.012515 1.962247 4.103024 6.232362 6.233613 7.089433 0.000000 7.262458 5.167105 0.994588 5.353385 2.385165 4.462478 3.259792 5.676041 3.736900 5.977993 5.145540 4.835516 1.962551 3.309364 7.055349 5.776485 5.673132 0.000000 0.9860474 0.6227908 0.4092165 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= 145 145 146 146 146 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22023 LenC2= 3942 LenP2D= 13618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.26D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1067.67187340120 -1067.50436612560 0.167507275603 -1067.80597304952 -0.301606923919 -1067.90275223686 -0.096779187347 -1067.98209250709 -0.079340270229 -1067.98777906077 -0.005686553676 -1067.98842923621 -0.000650175444 -1067.98855647330 -0.000127237086 -1067.98857056152 -0.000014088217 -1067.98857369256 -0.000003131039 -1067.98862648850 -0.000052795944 -1067.98862653854 -0.000000050043 -1067.98862657657 -0.000000038027 -1067.98862671821 -0.000000141643 -1067.98862673250 -0.000000014287 -1067.98862673321 -0.000000000715 -1067.98862673327 -0.000000000054 -1067.98862673328 -0.000000000013 -1067.98862673329 -0.000000000006 -1067.98862673 19 1.064935913516e+03 -4.265709747827e+03 1.258834303820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 402653184 MDV= 341775260 LenX= 341775260 LenY= 341752915 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55937823e-01 -1.30780105e+00 7.89140425e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.029022630 0.027201951 0.001609319 -0.000273878 -0.006010411 0.029937808 0.007559748 -0.026861729 0.013434387 -0.002521408 0.016194728 -0.022755136 0.012846084 0.028215644 -0.009711921 -0.004842821 -0.000289613 0.000883286 -0.000005275 -0.016031976 0.002541721 0.016496997 -0.021374649 -0.001309129 -0.000171000 -0.017817046 -0.001138714 -0.010082793 -0.008897858 -0.000384238 -0.000454620 -0.006429158 -0.000989511 0.002132973 0.013315700 -0.008607681 -0.002987817 0.004903334 -0.001078658 0.006383203 0.001431730 0.001319591 -0.005767631 0.001170499 0.000308900 -0.001762000 -0.005226285 -0.000246077 0.002781090 0.011557347 -0.001896369 0.009691777 0.004947793 -0.001917577 0.029937808 0.011821225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1068.00545937406 -1068.00549082874 -0.000031454679 -1068.00549016940 0.000000659338 -1068.00549106952 -0.000000900120 -1068.00549113880 -0.000000069283 -1068.00549116977 -0.000000030970 -1068.00549117045 -0.000000000681 -1068.00549117047 -0.000000000020 -1068.00549117049 -0.000000000015 -1068.00549117048 0.000000000012 -1068.00549117 10 1.064015205293e+03 -4.231962682633e+03 1.242574004561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 402653184 MDV= 341775260 LenX= 341775260 LenY= 341752915 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= 11026 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 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 -100.720937 -18.828047 -18.815414 -18.784224 -18.774635 -10.057857 -10.053057 -9.995282 -9.966004 -9.962734 -9.948914 -9.943789 -9.941761 -9.199894 -7.025889 -7.011812 -7.011418 -1.035254 -1.023615 -0.954378 -0.945124 -0.839685 -0.788592 -0.737258 -0.707164 -0.641794 -0.610713 -0.571595 -0.553849 -0.501762 -0.475309 -0.457531 -0.440239 -0.431559 -0.421363 -0.415205 -0.412197 -0.383617 -0.375099 -0.370267 -0.354942 -0.351588 -0.336418 -0.310406 -0.295028 -0.285683 -0.277720 -0.269358 -0.252141 -0.248478 -0.236630 -0.113812 -0.074221 -0.058854 -0.033933 -0.021702 0.026446 0.040134 0.077059 0.094950 0.114470 0.126768 0.136937 0.142911 0.165000 0.190638 0.199099 0.220380 0.231455 0.239094 0.246641 0.260375 0.270124 0.277734 0.301734 0.319064 0.334853 0.337151 0.340148 0.348009 0.354619 0.372448 0.376191 0.385323 0.402388 0.405070 0.414585 0.426401 0.441670 0.470825 0.486496 0.512416 0.528380 0.530270 0.579859 0.583349 0.590627 0.603471 0.609652 0.625452 0.654602 0.663419 0.686707 0.700462 0.724733 0.735716 0.750673 0.775604 0.790121 0.804420 0.817835 0.838702 0.869690 0.894774 0.911499 0.927755 0.961021 0.990891 1.029899 1.044517 1.089564 1.117007 1.133217 1.157241 1.195160 1.275458 1.418503 1.575813 1.652036 1.674392 1.739635 5.871769 5.896460 5.916734 8.838747 22.213374 22.466902 22.496375 22.529264 22.561855 22.627753 22.668858 22.757797 41.436570 41.468892 41.516832 41.535608 217.745873 137.016821 29.116085 29.115928 29.116709 29.116830 15.956172 15.956695 15.955437 15.952681 15.953639 15.954669 15.955479 15.954238 21.398232 20.478874 20.497795 20.497789 2.500930 2.522409 2.848380 2.856891 1.806394 2.308059 1.664553 2.084517 1.774944 1.754472 1.780091 1.800687 1.514674 1.782593 1.487851 1.555052 2.171042 1.780632 1.992789 1.990407 1.855218 1.641133 1.350380 2.067370 1.895961 2.187585 1.759311 2.307405 2.413144 2.424963 1.475075 2.501439 1.906543 2.250640 1.830252 1.624004 2.398161 2.723814 2.006774 1.617006 1.605552 1.956766 1.478487 1.457469 1.901898 1.827820 2.796334 1.443863 1.302300 2.088235 1.366960 1.608984 1.402100 1.489617 1.938624 1.603794 1.505797 1.787700 1.512438 1.494920 1.962247 1.638538 2.035341 1.808420 2.091465 1.920259 2.222509 2.087067 1.824680 2.063607 1.894611 2.281650 2.445971 2.730241 2.871084 2.465449 1.911045 2.871998 2.202745 2.492219 2.518251 2.753983 2.700263 2.742421 2.833176 2.656756 2.523398 2.742815 2.707277 2.793452 2.709122 2.819163 2.902398 2.996043 2.794629 2.757609 2.969090 2.918607 2.901545 2.874623 3.035984 2.825050 2.849369 2.749520 2.998996 2.763992 3.265514 3.481302 2.901499 3.042286 4.687554 5.184257 4.985809 5.220909 16.514671 16.579958 16.510590 34.884794 57.411248 57.403729 57.397304 57.402147 57.404319 57.393836 57.398478 57.386437 105.855644 105.850380 105.843683 105.840245 561.979850 1.064015205293D+03 PT1079.500S 2017-06-29T12:19:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O O C C C C C C C C H H H H H 0.031570 -0.384013 -0.410851 -0.185078 -0.220641 0.404115 0.153220 -0.351508 -0.335058 -0.213373 -0.207715 0.046562 0.101400 0.276288 0.265107 0.248716 0.390412 0.390846 0.00000 -10.05786 -10.05306 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1.41850 1.57581 1.65204 1.67439 1.73964 5.87177 5.89646 5.91673 8.83875 22.21337 22.46690 22.49638 22.52926 22.56185 22.62775 22.66886 22.75780 41.43657 41.46889 41.51683 41.53561 217.74587 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 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 -100.72094 -18.82805 -18.81541 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0.16694 -0.11474 -0.07713 -0.13848 0.07196 0.15337 0.73623 0.39787 0.16973 0.25138 0.02911 -0.01339 0.21686 0.07115 0.64827 0.36366 0.00176 -0.06628 0.25126 -0.09730 -0.12236 -0.36788 0.11463 -0.41014 0.12708 -0.55676 0.22601 -0.00035 0.00370 -0.00085 -0.00079 -0.00165 -0.00608 0.00252 0.00161 -0.00673 0.00320 -0.01149 -0.00316 -0.02059 -0.02302 -0.00394 0.01050 -0.00024 0.00002 0.00046 0.00001 0.00000 0.00000 -0.00142 0.00035 0.00045 0.00036 0.00125 0.00031 0.00054 0.00076 0.00057 0.00006 0.00001 -0.00005 0.00894 -0.00180 0.00568 -0.00077 -0.00789 0.00603 0.00881 -0.01263 0.03425 0.03258 0.06133 -0.04721 0.04418 0.03903 -0.03371 0.03850 -0.03848 0.00627 -0.00782 0.01203 0.02782 -0.04474 0.02473 0.07038 0.02762 0.01891 -0.00061 0.00158 -0.01107 -0.00020 -0.00089 0.02251 0.00290 -0.00191 0.00371 0.00955 0.02758 -0.15182 -0.00266 1.29086 -0.25386 -0.05723 0.08553 -0.34195 -0.60925 -0.18427 0.43510 -0.25058 -0.54853 0.04364 0.28343 0.08286 -0.03282 -0.36342 -0.48312 -0.25319 -0.22378 -0.14257 -0.03213 0.02951 0.24935 -0.34840 -0.45371 -0.17657 0.10007 -0.04756 0.07212 0.16131 -0.16497 -0.22236 0.28613 0.04508 -0.41689 0.27725 -0.23283 -0.11652 -0.03570 -0.15471 0.12814 0.08552 -0.00720 -0.14883 -0.01920 -0.11525 0.04153 -0.04079 -0.14989 -0.26685 0.01169 -0.18022 0.70814 0.03239 -0.15001 -1.59364 -0.53872 -0.31628 0.04276 -0.12796 0.10895 -0.94882 -0.52622 -0.46990 0.02491 -0.25368 -0.77362 0.23344 -0.22005 -0.06506 -0.22500 0.14879 0.08828 -0.04857 0.23468 -0.23908 -0.00109 -0.00531 0.00683 -0.04095 -0.03204 0.06498 -0.03444 0.00145 0.05584 -0.03152 0.01452 0.01858 -0.00750 -0.00855 0.00016 -0.00508 -0.00839 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22400 0.97495 1.00962 1.09347 0.92627 1.79027 1.79447 1.80252 0.22816 0.22771 0.22755 0.76582 0.82050 0.91796 0.71453 0.78894 0.96369 1.13239 0.85934 0.95754 0.88482 1.25565 1.06635 1.11967 0.49559 0.27845 0.34101 1.13235 0.85939 0.95235 0.89266 1.00445 1.17373 1.26963 0.22981 0.40674 0.51647 1.13257 0.85910 0.98161 0.85766 1.02053 1.21223 1.13282 0.36130 0.34755 0.28953 1.13255 0.85912 0.97675 0.86811 1.28119 1.06956 1.02004 0.42621 0.22515 0.37454 1.17432 0.81380 0.75768 0.40649 0.91025 0.90214 0.79555 -0.22595 -0.10537 0.18543 1.17434 0.81389 0.75382 0.48226 0.87851 0.92611 0.80763 -0.03543 -0.14996 0.23711 1.17447 0.81387 0.74509 0.71064 0.83793 0.87541 0.82798 -0.02135 0.04932 0.25528 1.17439 0.81401 0.75625 0.55917 0.94969 0.92426 0.73521 0.08811 0.10975 0.21683 1.17441 0.81407 0.75869 0.51602 0.95794 0.89838 0.75118 0.15715 -0.03190 0.21892 1.17441 0.81414 0.75752 0.52832 0.91173 0.94574 0.75042 -0.05278 0.13857 0.23551 1.17461 0.81384 0.80271 0.27913 0.72883 0.90100 0.80800 0.20017 0.14619 0.06891 1.17461 0.81381 0.80554 0.23933 0.88928 0.82660 0.73044 0.13310 0.08566 0.17084 0.50990 0.20308 0.51006 0.22335 0.51344 0.24048 0.47107 0.14051 0.47024 0.13714 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O O C C C C C C C C H H H H H -0.014285 -0.390806 -0.437582 -0.194901 -0.233213 0.385668 0.111742 -0.268638 -0.327668 -0.214858 -0.203586 0.076616 0.130784 0.287021 0.266587 0.246083 0.388422 0.392613 0.00000 2.60917454e-01 -1.42189300e+00 5.24814768e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6632 -3.6141 1.3339 3.9091 -70.9108 -72.1954 -85.7980 1.0788 0.7879 6.5130 5.3906 4.1060 -9.4966 1.0788 0.7879 6.5130 107.1819 -14.6185 -5.6229 7.1881 -31.1608 -1.1738 25.8201 -5.2268 21.3705 0.2685 -1510.4786 -1049.6933 -186.0273 29.5733 -14.7912 107.1234 78.1417 -26.0627 -7.0692 -499.8768 -335.1616 -251.7417 -5.3065 -3.5916 23.9788 0 -1068.0054912 2.863E-9 5.1E-5 4.00776,3.0526999,-7.0604599,0.8020978,0.5857854,4.8422417 C01 [X(C8H5Cl1O4)] 0.2609175 -1.421893 0.5248148 @ -0.000053082 0.000063975 0.000007269 0.000010937 0.000010695 -0.000088112 0.000027255 -0.000061597 0.000003510 0.000001491 -0.000022351 -0.000024460 -0.000025928 -0.000103343 0.000005360 -0.000048687 0.000116421 -0.000040937 0.000028806 -0.000023203 0.000001316 0.000144402 -0.000115141 0.000013243 -0.000024028 -0.000004673 -0.000007229 -0.000055107 0.000085774 -0.000005258 0.000056266 -0.000015959 0.000004814 -0.000019378 -0.000021139 0.000145835 -0.000014731 0.000124694 -0.000012747 -0.000003731 -0.000004043 0.000001400 0.000011115 0.000002023 -0.000000624 -0.000010738 0.000010224 -0.000001575 0.000009056 -0.000030309 0.000000699 -0.000033918 -0.000012046 -0.000002502 195.53619999999995 AuxInfo=1/0/N:11,9,10,7,8,6,13,12,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:18ClOOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000096254 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H5ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.53619999999995 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,13,12,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:18ClOOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20240.inp" -scrdir="/scratch/" chk=000096254-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000063 0.010790 0.002288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.502233e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.3679401534 148 344 148 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.53619999999995 AuxInfo=1/0/N:11,9,10,7,8,6,13,12,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:18ClOOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.600934 0.000000 6.496836 4.784288 0.000000 3.511305 2.329534 4.975253 0.000000 5.548443 3.019759 2.319925 3.137586 0.000000 2.800157 2.392290 3.721001 2.451859 2.925367 0.000000 4.115558 3.277854 2.403749 3.412896 2.445017 1.426326 0.000000 1.818785 3.277403 4.831775 3.289748 4.331138 1.410613 2.429281 0.000000 4.621467 4.542086 2.745341 4.679768 3.696775 2.468284 1.417155 2.803015 0.000000 2.774401 4.542741 5.027105 4.592311 5.152690 2.469492 2.829714 1.408770 2.443376 0.000000 4.094005 5.055507 4.153714 5.157648 4.890196 2.849900 2.450247 2.431789 1.408655 1.411840 0.000000 3.080388 1.391884 4.350163 1.245979 2.685966 1.513108 2.573502 2.532113 3.868393 3.844104 4.361997 0.000000 5.311936 3.456223 1.400897 3.616403 1.253312 2.514082 1.490572 3.793661 2.524610 4.320280 3.816857 2.956488 0.000000 5.713675 5.347285 2.349318 5.506650 3.969961 3.447502 2.164904 3.895105 1.092279 3.440292 2.183135 4.735966 2.717155 0.000000 2.882059 5.349649 6.094725 5.376582 6.224862 3.450967 3.923197 2.170939 3.440918 1.093619 2.186904 4.702748 5.413729 4.355952 0.000000 4.946326 6.123110 4.787768 6.230329 5.844518 3.944086 3.443636 3.423533 2.176678 2.171968 1.094200 5.456015 4.699162 2.524997 2.516872 0.000000 4.196076 0.996115 5.429004 2.422012 3.394959 3.263234 4.137933 4.138598 5.461340 5.461136 6.012515 1.962247 4.103024 6.232362 6.233613 7.089433 0.000000 7.262458 5.167105 0.994589 5.353385 2.385165 4.462478 3.259792 5.676041 3.736900 5.977993 5.145541 4.835515 1.962551 3.309364 7.055349 5.776485 5.673131 0.000000 C8H5ClO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.53619999999995 AuxInfo=1/0/N:11,9,10,7,8,6,13,12,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1/rA:18ClOOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s7;s8;s9s10;s2s4s6;s3s5s7;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.9860474 0.6227908 0.4092164 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= 4278 NPrTT= 22023 LenC2= 3942 LenP2D= 13618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.26D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1067.70349365776 -1067.50386880830 0.199624849457 -1067.83816448453 -0.334295676231 -1067.85658960868 -0.018425124143 -1067.99788099544 -0.141291386761 -1068.00385554078 -0.005974545343 -1068.00511919909 -0.001263658311 -1068.00536703064 -0.000247831552 -1068.00541876143 -0.000051730789 -1068.00542367495 -0.000004913514 -1068.00552117358 -0.000097498637 -1068.00552081645 0.000000357135 -1068.00552129516 -0.000000478714 -1068.00552137370 -0.000000078541 -1068.00552141060 -0.000000036894 -1068.00552141205 -0.000000001452 -1068.00552141208 -0.000000000027 -1068.00552141208 -0.000000000003 -1068.00552141206 0.000000000015 -1068.00552141 19 1.064015061108e+03 -4.231962244142e+03 1.242573721468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 402653184 MDV= 341775020 LenX= 341775020 LenY= 341752675 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451378. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.68D-15 1.75D-09 XBig12= 2.96D+02 8.73D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.68D-15 1.75D-09 XBig12= 1.41D+02 3.08D+00. 54 vectors produced by pass 2 Test12= 8.68D-15 1.75D-09 XBig12= 9.79D-01 1.46D-01. 54 vectors produced by pass 3 Test12= 8.68D-15 1.75D-09 XBig12= 9.42D-04 3.88D-03. 52 vectors produced by pass 4 Test12= 8.68D-15 1.75D-09 XBig12= 2.74D-07 7.19D-05. 14 vectors produced by pass 5 Test12= 8.68D-15 1.75D-09 XBig12= 2.66D-11 6.80D-07. 3 vectors produced by pass 6 Test12= 8.68D-15 1.75D-09 XBig12= 5.61D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 285 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.328 -1.900 130.044 -0.718 1.741 54.344 257.607 -8.848 271.808 -4.484 13.407 104.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT602.700S 2017-06-29T12:21:52.000+02:00 -100.72095 -18.82805 -18.81541 -18.78422 -18.77463 -10.05787 -10.05305 -9.99528 -9.96601 -9.96274 -9.94892 -9.94379 -9.94176 -9.19990 -7.02590 -7.01182 -7.01143 -1.03526 -1.02361 -0.95438 -0.94512 -0.83969 -0.78860 -0.73726 -0.70717 -0.64179 -0.61072 -0.57160 -0.55385 -0.50177 -0.47531 -0.45753 -0.44024 -0.43156 -0.42137 -0.41521 -0.41220 -0.38362 -0.37510 -0.37027 -0.35494 -0.35159 -0.33642 -0.31041 -0.29503 -0.28569 -0.27772 -0.26936 -0.25214 -0.24848 -0.23663 -0.11381 -0.07422 -0.05885 -0.03393 -0.02170 0.02645 0.04013 0.07706 0.09495 0.11446 0.12677 0.13693 0.14291 0.16496 0.19063 0.19908 0.22036 0.23146 0.23909 0.24667 0.26037 0.27007 0.27771 0.30174 0.31904 0.33484 0.33713 0.34012 0.34800 0.35461 0.37239 0.37617 0.38533 0.40236 0.40505 0.41459 0.42640 0.44166 0.47082 0.48649 0.51239 0.52836 0.53026 0.57984 0.58332 0.59061 0.60347 0.60964 0.62542 0.65459 0.66340 0.68671 0.70046 0.72471 0.73573 0.75064 0.77559 0.79012 0.80441 0.81784 0.83868 0.86969 0.89477 0.91148 0.92775 0.96102 0.99095 1.02990 1.04451 1.08954 1.11702 1.13323 1.15723 1.19517 1.27545 1.41849 1.57581 1.65201 1.67438 1.73963 5.87178 5.89646 5.91673 8.83875 22.21337 22.46690 22.49637 22.52926 22.56185 22.62775 22.66886 22.75779 41.43657 41.46889 41.51683 41.53561 217.74587 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O O C C C C C C C C H H H H H -0.014297 -0.390760 -0.437567 -0.194907 -0.233139 0.385905 0.111436 -0.268664 -0.327511 -0.214924 -0.203588 0.076603 0.130734 0.286967 0.266593 0.246085 0.388417 0.392619 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O O C C C C C C C C -0.014297 -0.002343 -0.044949 -0.194907 -0.233139 0.385905 0.111436 -0.268664 -0.040544 0.051669 0.042497 0.076603 0.130734 0.00000 -6.15161841e-01 1.29402538e+00 5.59001217e-01 1.37328300e+02 -1.89959364e+00 1.30043698e+02 -7.17815759e-01 1.74103955e+00 5.43444997e+01 -0.0030 -0.0025 -0.0021 2.3291 4.3527 7.8513 35.9302 67.1798 110.8056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.9180 67.1781 110.8053 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