Gaussian 09 GINC-KIMIK2122 CBGUSER 000016866 EM64L-G09RevD.01 22-Apr-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 103.4839 0 1 AuxInfo=1/0/N:4,6,5,1,2,3/CRV:1.3,2.3,3.3,6.1/rA:9ClOO1C3C3C3HHH/rB:;;;s2s3s4;s1s4;s4;s6;s2;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17043.inp" -scrdir="/scratch/" chk=000016866.chk nprocshared=8 mem=21GB #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 000016866 1 2 3 4 5 6 7 8 9 35 16 16 12 12 12 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 1 1 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 1 2 2 3 4 4 4 6 6 5 9 5 5 6 7 8 1.7146 1.3558 0.9809 1.2216 1.4772 1.3343 1.0842 1.0817 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 5 5 5 6 2 2 3 1 1 4 2 4 4 4 5 5 5 6 6 6 9 6 7 7 3 4 4 4 8 8 111.9496 119.1798 118.5577 122.2625 123.7447 111.1234 125.1319 122.5991 112.0885 125.3124 estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 7 7 5 5 7 7 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 3 4 2 3 2 3 1 8 1 8 -0.0192 -179.9815 179.906 -0.0556 -0.0672 179.9711 -179.9649 0.0097 0.0073 179.9819 estimate D2E/DX2|estimate D2E/DX2|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 38 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 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= 1081 NPrTT= 5387 LenC2= 1015 LenP2D= 3808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01068 0.02063 0.02276 0.02934 0.02958 0.06006 0.10710 0.15137 0.16246 0.20566 0.21827 0.23922 0.27421 0.30256 0.35379 0.35788 0.36871 0.47175 0.51174 0.59662 0.81697 RFO step: Lambda=-3.02422647D-07. 1 2 0.00089277 0.00000045 0.00000232 0.00000229 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 3.39170 2.65196 1.88095 2.37205 2.79853 2.56097 2.06496 2.06538 1.90395 2.08160 2.05504 2.14655 2.13728 1.92348 2.22243 2.13881 1.98376 2.16061 -0.00011 -3.14146 3.14152 0.00019 -0.00008 -3.14141 3.14156 0.00001 -0.00002 -3.14158 0.00004 0.00010 0.00000 -0.00033 0.00009 0.00001 0.00006 0.00003 0.00009 0.00012 0.00000 -0.00011 0.00008 -0.00011 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00006 -0.00012 -0.00027 -0.00005 -0.00009 -0.00002 -0.00012 -0.00014 0.00020 0.00003 -0.00023 0.00021 -0.00022 0.00002 -0.00011 -0.00038 0.00050 0.00016 -0.00016 0.00017 -0.00018 0.00017 -0.00018 0.00001 0.00001 0.00001 0.00000 0.00028 0.00024 0.00011 -0.00022 0.00025 0.00004 0.00017 0.00016 0.00069 0.00043 0.00006 -0.00049 0.00011 -0.00032 0.00021 0.00005 -0.00004 -0.00001 -0.00003 0.00000 -0.00005 -0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00011 0.00030 -0.00001 -0.00050 0.00020 -0.00005 0.00015 0.00004 0.00055 0.00063 0.00008 -0.00071 0.00032 -0.00054 0.00022 -0.00006 -0.00042 0.00048 0.00013 -0.00016 0.00012 -0.00020 0.00013 -0.00018 0.00004 -0.00001 0.00003 -0.00003 3.39181 2.65226 1.88094 2.37155 2.79873 2.56092 2.06511 2.06543 1.90450 2.08223 2.05512 2.14584 2.13760 1.92294 2.22265 2.13875 1.98334 2.16110 0.00002 3.14156 -3.14155 -0.00001 0.00005 3.14159 -3.14158 -0.00001 0.00001 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000332 0.000083 0.002451 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.695484e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 2 3 4 4 4 6 6 5 9 5 5 6 7 8 1.7948 1.4034 0.9954 1.2552 1.4809 1.3552 1.0927 1.093 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 5 5 5 6 2 2 3 1 1 4 2 4 4 4 5 5 5 6 6 6 9 6 7 7 3 4 4 4 8 8 109.0885 119.2667 117.7449 122.9884 122.4573 110.2071 127.3356 122.5446 113.6614 123.794 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 9 9 6 6 7 7 5 5 7 2 2 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 3 4 2 3 2 3 1 8 1 -0.0064 180.0077 -180.0042 0.0108 -0.0048 180.0102 -180.0017 0.0004 -0.0011 -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 0 103.4839 AuxInfo=1/0/N:4,6,5,1,2,3/CRV:1.3,2.3,3.3,6.1/rA:9ClOO1C3C3C3HHH/rB:;;;s2s3s4;s1s4;s4;s6;s2;/rC:;;;;;;;;; 0.000000 5.014091 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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 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 -100.73169 -18.82165 -18.76877 -10.04765 -9.98081 -9.93697 -9.21254 -7.03768 -7.02514 -7.02340 -1.04652 -0.96021 -0.84254 -0.72928 -0.62267 -0.53608 -0.49234 -0.43674 -0.42114 -0.41454 -0.38947 -0.35083 -0.34347 -0.29124 -0.29002 -0.25126 -0.24422 -0.09881 0.00839 0.01728 0.03772 0.09890 0.13998 0.16708 0.21902 0.24448 0.24594 0.25898 0.31893 0.32077 0.35054 0.36180 0.41723 0.42426 0.46868 0.47831 0.56734 0.58559 0.61849 0.64160 0.66499 0.69759 0.73042 0.74459 0.76795 0.80344 0.84871 0.90897 0.96268 1.01511 1.22489 1.26516 1.55128 1.69517 5.84236 5.87043 5.87653 8.70888 22.25878 22.45376 22.65400 41.44701 41.52846 217.60389 0.39718 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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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S 0.74382 1.22404 0.97404 1.01103 1.09333 0.91429 1.78516 1.80235 1.80114 0.22780 0.22687 0.22757 0.71012 0.92390 0.90139 0.54258 0.90754 0.93990 1.13229 0.85943 0.95203 0.86942 1.01508 1.19711 1.26562 0.20114 0.40208 0.51223 1.13247 0.85922 0.97452 0.83268 1.29464 1.07908 1.02983 0.43649 0.22090 0.37143 1.17435 0.81420 0.76090 0.44345 0.88561 0.95784 0.79762 -0.00574 0.11046 0.23062 1.17455 0.81411 0.81269 0.16591 0.89335 0.84661 0.74769 0.12022 0.07578 0.16333 1.17447 0.81412 0.77529 0.61430 0.82366 0.99116 0.77530 -0.00001 0.18870 0.23632 0.50921 0.21085 0.50913 0.18316 0.47718 0.13904 0.5887 -1.0005 0.0010 1.1608 -36.5211 -44.0503 -41.7636 -3.3700 0.0031 0.0033 4.2573 -3.2720 -0.9853 -3.3700 0.0031 0.0033 93.9824 2.7396 -0.0083 8.1810 -4.5631 0.0148 21.1533 2.1155 -0.0047 -0.0056 -888.9726 -153.5579 -40.9135 -22.9419 0.0738 -9.1628 0.0084 0.0193 -0.0051 -203.9492 -175.4261 -33.0793 -0.0138 0.0042 -1.2914 0 0 0 0 0 0 0 0 0 103.4839 AuxInfo=1/0/N:4,6,5,1,2,3/CRV:1.3,2.3,3.3,6.1/rA:9ClOO1C3C3C3HHH/rB:;;;s2s3s4;s1s4;s4;s6;s2;/rC:;;;;;;;;; 0.000000 5.128983 0.000000 4.705350 2.331468 0.000000 2.770367 2.366062 2.454285 0.000000 4.139760 1.403355 1.255233 1.480920 0.000000 1.794812 3.626758 2.910559 1.355209 2.447860 0.000000 2.976071 2.498979 3.380708 1.092728 2.212212 2.154815 0.000000 2.447537 4.076198 2.673618 2.163061 2.714346 1.092954 3.142266 0.000000 5.999458 0.995358 2.405433 3.232666 1.968185 4.390667 3.485234 4.660105 0.000000 9.7652763 1.1498359 1.0287082 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= 73 73 73 73 73 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 1081 NPrTT= 5387 LenC2= 1013 LenP2D= 3771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 73 73 73 73 73 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -726.023106972740 -725.963311819136 0.059795153604 -726.119509330640 -0.156197511504 -726.104650529699 0.014858800942 -726.183410954629 -0.078760424930 -726.200940503455 -0.017529548826 -726.201307171070 -0.000366667615 -726.201352662033 -0.000045490963 -726.201357892229 -0.000005230195 -726.201358149501 -0.000000257273 -726.201291629889 0.000066519612 -726.201291686226 -0.000000056337 -726.201291669259 0.000000016967 -726.201291688922 -0.000000019664 -726.201291689327 -0.000000000405 -726.201291689452 -0.000000000125 -726.201291689451 0.000000000002 -726.201291689450 0.000000000001 -726.201291689 18 7.242377159548e+02 -2.232906717784e+03 5.249395959340e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782064. IVT= 36032 IEndB= 36032 NGot= 2818572288 MDV= 2814684557 LenX= 2814684557 LenY= 2814678640 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.31617292e-01 -3.93623818e-01 3.95970625e-04 1 2 3 4 5 6 7 8 9 17 8 8 6 6 6 1 1 1 -0.039791891 -0.013177045 -0.000005475 0.011831717 -0.031233343 -0.000015129 0.016022644 0.051496637 -0.000006293 0.016533310 -0.010154813 -0.000019068 -0.030877644 -0.020993225 0.000025645 0.008860889 0.018184563 0.000022916 0.000071385 -0.006226034 -0.000005547 0.007273788 0.006868019 -0.000004410 0.010075802 0.005235242 0.000007359 0.051496637 0.017457626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.208459504698 -726.208563588380 -0.000104083682 -726.208560498978 0.000003089401 -726.208564838484 -0.000004339506 -726.208564916826 -0.000000078342 -726.208565008308 -0.000000091482 -726.208565018362 -0.000000010054 -726.208565018890 -0.000000000528 -726.208565018913 -0.000000000023 -726.208565018913 0.000000000000 -726.208565019 10 7.237714108851e+02 -2.219904310658e+03 5.187334229107e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782064. IVT= 36032 IEndB= 36032 NGot= 2818572288 MDV= 2814684557 LenX= 2814684557 LenY= 2814678640 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= 2775 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 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 -100.733378 -18.823551 -18.777452 -10.054521 -9.994012 -9.949428 -9.212248 -7.037955 -7.024867 -7.023380 -1.027664 -0.947805 -0.822515 -0.732082 -0.618627 -0.530975 -0.488049 -0.436122 -0.414775 -0.410934 -0.388045 -0.349099 -0.341441 -0.292763 -0.288073 -0.257015 -0.247991 -0.111809 -0.029708 0.002892 0.032150 0.093621 0.123765 0.149075 0.199859 0.231764 0.246368 0.253114 0.319898 0.320920 0.347529 0.354562 0.391431 0.421657 0.460034 0.466401 0.536625 0.582121 0.616921 0.644723 0.660796 0.696023 0.723659 0.736188 0.758760 0.797226 0.839950 0.910308 0.938919 1.003444 1.201678 1.252644 1.548177 1.687786 5.841455 5.867895 5.874038 8.679497 22.244387 22.441886 22.631800 41.439734 41.519551 217.565715 137.016973 29.116185 29.117354 15.958702 15.957082 15.954931 21.398104 20.479111 20.497063 20.498515 2.509021 2.845821 2.517966 2.074126 1.984356 1.706804 1.571411 1.879293 2.255565 1.537300 1.811418 2.280059 1.794380 2.369464 2.398781 1.902630 2.453291 1.902672 2.753396 2.053651 1.558890 1.223420 2.075174 2.069024 1.629913 1.425833 1.227003 1.348430 1.349277 1.405733 1.485728 2.269273 2.460754 1.606230 2.695544 2.239314 3.308523 2.586857 2.846370 2.854391 3.123459 3.064968 2.860754 2.642490 2.652542 3.037631 2.889549 2.923427 3.088859 3.053971 2.700675 2.788933 4.865413 5.167773 16.517114 16.523731 16.568903 34.803649 57.405058 57.391609 57.396490 105.854883 105.842515 561.795925 7.237714108851D+02 PT147.500S 2017-04-22T21:54:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl O O C C C H H H 0.043131 -0.406422 -0.231277 -0.169304 0.185750 -0.393303 0.279939 0.307709 0.383776 0.00000 -9.94943 -9.21225 -7.03796 -7.02487 -7.02338 -1.02766 -0.94781 -0.82251 -0.73208 -0.61863 -0.53098 -0.48805 -0.43612 -0.41477 -0.41093 -0.38805 -0.34910 -0.34144 -0.29276 -0.28807 -0.25702 -0.24799 -0.11181 -0.02971 0.00289 0.03215 0.09362 0.12377 0.14908 0.19986 0.23176 0.24637 0.25311 0.31990 0.32092 0.34753 0.35456 0.39143 0.42166 0.46003 0.46640 0.53663 0.58212 0.61692 0.64472 0.66080 0.69602 0.72366 0.73619 0.75876 0.79723 0.83995 0.91031 0.93892 1.00344 1.20168 1.25264 1.54818 1.68779 5.84145 5.86790 5.87404 8.67950 22.24439 22.44189 22.63180 41.43973 41.51955 217.56571 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 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 -100.73338 -18.82355 -18.77745 -10.05452 -9.99401 -9.94943 -9.21225 -7.03796 -7.02487 -7.02338 -1.02766 -0.94781 -0.82251 -0.73208 -0.61863 -0.53098 -0.48805 -0.43612 -0.41477 -0.41093 -0.38805 -0.34910 -0.34144 -0.29276 -0.28807 -0.25702 -0.24799 -0.11181 -0.02971 0.00289 0.03215 0.09362 0.12377 0.14908 0.19986 0.23176 0.24637 0.25311 0.31990 0.32092 0.34753 0.35456 0.39143 0.42166 0.46003 0.46640 0.53663 0.58212 0.61692 0.64472 0.66080 0.69602 0.72366 0.73619 0.75876 0.79723 0.83995 0.91031 0.93892 1.00344 1.20168 1.25264 1.54818 1.68779 5.84145 5.86790 5.87404 8.67950 22.24439 22.44189 22.63180 41.43973 41.51955 217.56571 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00143 0.00000 -0.00001 0.00010 0.00019 0.02830 -0.01760 -0.01136 0.00758 -0.00618 -0.00288 0.00587 0.00000 0.00388 -0.00071 0.00000 0.00011 0.00000 0.00000 0.00024 0.00000 -0.01096 0.00000 0.00177 0.00258 -0.00194 0.00544 0.00170 -0.00412 0.00000 -0.00066 0.00000 0.00015 0.00000 0.00636 0.00107 -0.00232 0.01450 0.00489 0.00268 -0.00475 0.00000 -0.00765 0.00000 -0.00025 -0.00787 0.00056 0.00000 0.00882 0.00529 -0.00276 -0.01719 -0.01639 -0.00534 0.00511 0.00184 0.00180 0.00000 -0.00171 -0.00398 0.11078 -0.00060 -0.00016 -0.00003 -0.00022 0.00013 -1.51560 0.67118 0.00000 0.00000 0.00001 0.00001 0.00001 -0.32928 0.00407 0.00000 -0.00002 0.00030 0.00057 0.08503 -0.05297 -0.03425 0.02294 -0.01871 -0.00870 0.01782 0.00000 0.01181 -0.00219 0.00000 0.00029 0.00000 0.00000 0.00070 0.00000 -0.03358 0.00000 0.00544 0.00773 -0.00557 0.01632 0.00502 -0.01247 0.00000 -0.00197 0.00001 0.00085 0.00000 0.01860 0.00338 -0.00677 0.04266 0.01513 0.00789 -0.01381 0.00001 -0.02185 0.00000 -0.00085 -0.02234 0.00164 0.00001 0.02516 0.01486 -0.00798 -0.04913 -0.04723 -0.01510 0.01493 0.00540 0.00523 0.00000 -0.00654 -0.01516 0.45595 -0.00204 -0.00060 -0.00013 -0.00046 0.00028 1.83834 0.01160 -0.00003 0.00000 -0.00011 -0.00007 -0.00007 0.53713 -0.00695 0.00000 0.00004 -0.00058 -0.00132 -0.18940 0.11900 0.07749 -0.05261 0.04300 0.01978 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-0.01310 0.00010 0.01716 -0.00002 0.08617 0.02362 -0.17531 -0.06714 -0.06988 -0.00003 -0.22934 -0.00012 0.00389 0.00003 0.14040 0.20033 0.34120 -0.00024 0.30692 0.41519 0.47675 0.75320 -0.72959 0.12173 -0.00472 -0.48876 -0.50177 0.00000 0.00075 -0.00841 0.01004 -0.00718 -0.00577 0.00712 -0.02777 0.01494 0.00199 0.00004 0.00043 -0.00006 -0.00054 0.00068 0.00136 0.00123 0.00017 0.00000 -0.00021 0.00986 0.00465 -0.00580 -0.02109 0.06690 0.07384 -0.05556 0.00863 -0.06480 0.00000 0.04637 0.08422 0.00001 -0.02293 0.00001 0.00000 0.02257 0.00001 0.14336 0.00023 1.34460 -0.06538 -0.34414 -0.88134 -0.22651 -0.01076 0.00006 -0.44357 0.00356 0.59999 0.00004 0.16972 -0.09803 -0.51690 -0.10419 -0.55660 0.19714 0.11900 0.00002 -0.23190 -0.00001 0.07436 -0.63411 -0.69355 0.00033 -1.10310 -0.53200 -1.53621 -0.59250 -0.24704 -0.10045 -0.58657 0.21232 0.31151 -0.00001 0.01647 -0.02324 -0.08340 -0.02605 0.05565 -0.04124 -0.00886 0.00284 -0.01730 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 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 H 1S 2S 8 H 1S 2S 9 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 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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S 0.74385 1.22401 0.97441 1.01112 1.09481 0.92036 1.78392 1.80195 1.80139 0.22834 0.22715 0.22778 0.68848 0.91563 0.90185 0.57478 0.91855 0.95323 1.13238 0.85935 0.95558 0.89238 1.00400 1.17186 1.26409 0.21900 0.40517 0.51931 1.13255 0.85915 0.97846 0.84982 1.28317 1.06138 1.02698 0.43906 0.23576 0.37912 1.17438 0.81422 0.76252 0.45234 0.87601 0.95663 0.78934 -0.02708 0.10496 0.23108 1.17466 0.81411 0.81296 0.20822 0.87887 0.82741 0.73280 0.11791 0.06659 0.17421 1.17459 0.81413 0.77121 0.65147 0.79014 0.97416 0.75970 0.00716 0.17734 0.23912 0.50430 0.21528 0.50273 0.19972 0.47226 0.14437 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl O O C C C H H H 0.008401 -0.423125 -0.245455 -0.134404 0.192259 -0.359018 0.280425 0.297547 0.383369 0.00000 1.96366381e-01 -3.57407623e-01 -1.85417380e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4991 -0.9084 -0.0005 1.0365 -37.5676 -44.1518 -42.1173 -3.2483 -0.0007 -0.0020 3.7113 -2.8729 -0.8384 -3.2483 -0.0007 -0.0020 96.0471 3.5953 -0.0007 8.4956 -4.3573 0.0023 22.1211 2.3714 -0.0044 -0.0089 -943.8597 -159.6286 -41.5402 -24.2558 -0.0505 -11.9682 -0.0319 -0.0680 -0.0326 -215.5076 -185.6184 -34.2797 -0.0209 -0.0279 -2.2471 0 -726.208565 9.446E-9 1.173E-4 2.7592598,-2.1359253,-0.6233345,-2.4150396,-0.000491,-0.0014725 C01 [X(C3H3Cl1O2)] 0.1963664 -0.3574076 -0.0001854 @ -0.000044079 -0.000002092 0.000001281 0.000021611 -0.000055068 -0.000008013 -0.000110050 -0.000313001 -0.000012235 0.000046356 0.000066568 -0.000009336 0.000145932 0.000457138 0.000031340 0.000008422 -0.000089822 -0.000002488 -0.000057834 -0.000051160 -0.000000605 -0.000031101 0.000028583 0.000000728 0.000020744 -0.000041146 -0.000000673 103.4839 AuxInfo=1/0/N:4,6,5,1,2,3/CRV:1.3,2.3,3.3,6.1/rA:9ClOO1C3C3C3HHH/rB:;;;s2s3s4;s1s4;s4;s6;s2;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000016866 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3H3ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 103.4839 0 1 AuxInfo=1/0/N:4,6,5,1,2,3/CRV:1.3,2.3,3.3,6.1/rA:9ClOO1C3C3C3HHH/rB:;;;s2s3s4;s1s4;s4;s6;s2;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28506.inp" -scrdir="/scratch/" chk=000016866-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 000016866 1 2 3 4 5 6 7 8 9 35 16 16 12 12 12 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 1 1 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| 0.000460 0.000118 0.003306 0.001272 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.976625e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 251.1909230540 74 168 74 27 27 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 103.4839 AuxInfo=1/0/N:4,6,5,1,2,3/CRV:1.3,2.3,3.3,6.1/rA:9ClOO1C3C3C3HHH/rB:;;;s2s3s4;s1s4;s4;s6;s2;/rC:;;;;;;;;; 0.000000 5.128983 0.000000 4.705350 2.331468 0.000000 2.770368 2.366062 2.454285 0.000000 4.139759 1.403355 1.255233 1.480919 0.000000 1.794812 3.626758 2.910559 1.355209 2.447859 0.000000 2.976071 2.498980 3.380708 1.092728 2.212211 2.154815 0.000000 2.447537 4.076198 2.673618 2.163061 2.714346 1.092954 3.142266 0.000000 5.999458 0.995357 2.405432 3.232665 1.968185 4.390667 3.485234 4.660104 0.000000 C3H3ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 103.4839 AuxInfo=1/0/N:4,6,5,1,2,3/CRV:1.3,2.3,3.3,6.1/rA:9ClOO1C3C3C3HHH/rB:;;;s2s3s4;s1s4;s4;s6;s2;/rC:;;;;;;;;; 9.7652816 1.1498359 1.0287082 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= 1081 NPrTT= 5387 LenC2= 1013 LenP2D= 3771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 73 73 73 73 73 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -726.037615523974 -725.862595692546 0.175019831428 -726.099506847708 -0.236911155162 -726.094626633298 0.004880214410 -726.194822439080 -0.100195805781 -726.207069669243 -0.012247230163 -726.208377621162 -0.001307951919 -726.208589104063 -0.000211482901 -726.208598891454 -0.000009787391 -726.208599765833 -0.000000874379 -726.208563943509 0.000035822324 -726.208563965199 -0.000000021690 -726.208563799602 0.000000165597 -726.208564017731 -0.000000218130 -726.208564018788 -0.000000001057 -726.208564018845 -0.000000000057 -726.208564018863 -0.000000000018 -726.208564018863 0.000000000000 -726.208564019 18 7.237714285686e+02 -2.219904393799e+03 5.187334781579e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782036. IVT= 36004 IEndB= 36004 NGot= 939524096 MDV= 935636393 LenX= 935636393 LenY= 935630476 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= 2775 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 939523928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4747280. 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.23D-15 3.33D-09 XBig12= 1.94D+02 1.20D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.23D-15 3.33D-09 XBig12= 4.99D+01 2.00D+00. 27 vectors produced by pass 2 Test12= 4.23D-15 3.33D-09 XBig12= 4.35D-01 1.58D-01. 27 vectors produced by pass 3 Test12= 4.23D-15 3.33D-09 XBig12= 8.26D-04 4.46D-03. 23 vectors produced by pass 4 Test12= 4.23D-15 3.33D-09 XBig12= 8.67D-08 5.22D-05. 4 vectors produced by pass 5 Test12= 4.23D-15 3.33D-09 XBig12= 6.70D-12 5.33D-07. 2 vectors produced by pass 6 Test12= 4.23D-15 3.33D-09 XBig12= 3.11D-15 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 137 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.610 1.884 43.351 0.000 0.000 19.170 158.684 8.208 94.143 0.001 -0.001 25.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT87.600S 2017-04-22T21:55:00.000+02:00 -100.73338 -18.82355 -18.77745 -10.05452 -9.99401 -9.94943 -9.21225 -7.03795 -7.02486 -7.02338 -1.02766 -0.94780 -0.82251 -0.73208 -0.61863 -0.53097 -0.48805 -0.43612 -0.41477 -0.41093 -0.38804 -0.34910 -0.34144 -0.29276 -0.28807 -0.25701 -0.24799 -0.11181 -0.02971 0.00289 0.03215 0.09362 0.12377 0.14908 0.19986 0.23177 0.24637 0.25311 0.31990 0.32091 0.34753 0.35456 0.39143 0.42166 0.46004 0.46640 0.53662 0.58212 0.61692 0.64473 0.66080 0.69604 0.72366 0.73618 0.75876 0.79723 0.83995 0.91031 0.93892 1.00345 1.20168 1.25264 1.54818 1.68779 5.84145 5.86791 5.87404 8.67950 22.24439 22.44189 22.63180 41.43973 41.51955 217.56572 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl O O C C C H H H 0.008406 -0.423126 -0.245453 -0.134401 0.192257 -0.359025 0.280424 0.297548 0.383370 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl O O C C C 0.008406 -0.039757 -0.245453 0.146024 0.192257 -0.061477 0.00000 -1.91706720e-01 -3.59934372e-01 2.42942433e-05 8.56104231e+01 1.88377279e+00 4.33510947e+01 2.59380124e-04 4.15509959e-05 1.91697238e+01 -10.5008 -4.0127 -2.1403 0.0007 0.0029 0.0035 130.9033 148.8693 175.2636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 130.9015 148.8691 175.2581 304.5623 436.5359 575.7468 587.1029 682.6463 790.4736 838.3883 922.4572 952.4065 1057.4588 1195.6347 1252.7071 1325.4690 1619.0625 1638.7992 3186.8016 3192.1589 3524.4831 2.7829 7.9652 4.6971 13.2552 5.1739 5.3292 1.2907 2.9707 7.1284 2.1634 4.6214 1.0873 2.0822 1.1979 1.2690 2.2806 7.5794 7.7095 1.0935 1.0960 1.0642 0.0281 0.1040 0.0850 0.7244 0.5809 1.0408 0.2621 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