Gaussian 09 GINC-KIMIK2101 CBGUSER 000116202 EM64L-G09RevD.01 29-Aug-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 155.53699999999998 0 1 AuxInfo=1/0/N:8,7,1,4,5,6,3,2/E:(5,6)/CRV:5.1,6.1/rA:13ClSOOO1O1CCHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10705.inp" -scrdir="/scratch/" chk=000116202.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 000116202 1 2 3 4 5 6 7 8 9 10 11 12 13 35 32 16 16 16 16 12 12 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 2 3 4 7 7 7 8 8 8 3 4 5 6 7 13 8 9 10 11 12 1.7821 1.6355 1.6313 1.451 1.4512 1.4194 0.986 1.5174 1.0952 1.0958 1.0933 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 3 3 3 8 8 9 1 1 1 7 7 11 2 2 2 2 2 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 4 5 6 5 6 6 7 13 8 9 10 9 10 10 7 11 12 11 12 12 103.5514 107.6004 108.8793 107.5266 107.9034 120.1492 119.8345 115.31 109.7318 109.1518 109.401 109.4299 110.7087 108.3869 110.8163 108.0555 106.737 111.0885 110.8178 109.1848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 5 6 2 2 2 3 3 3 9 9 9 10 10 10 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 13 13 13 8 9 10 1 11 12 1 11 12 1 11 12 -173.6611 -59.9925 71.7175 -47.5961 -161.318 67.7221 179.9942 60.0817 -58.3639 60.9232 -178.9445 -57.3817 -179.3341 -59.2018 62.361 -59.9319 60.2004 -178.2369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 60 100 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 13 13 13 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= 2211 NPrTT= 10621 LenC2= 2042 LenP2D= 6845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 6.86D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00707 0.01090 0.02861 0.05520 0.05894 0.06010 0.06952 0.11525 0.12177 0.13171 0.14460 0.16049 0.16145 0.16261 0.16926 0.16994 0.18554 0.23260 0.24141 0.27569 0.29336 0.31373 0.34174 0.34343 0.34474 0.35311 0.37657 0.44007 0.50094 0.61996 0.75351 0.95653 RFO step: Lambda=-7.73038375D-07. 1 2 3 0.00256689 0.00000419 0.00000000 0.00000276 0.00000075 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.59742 3.56684 3.40819 3.00391 3.04410 2.78379 1.91442 2.87715 2.09445 2.09384 2.08020 2.07687 1.75118 1.86219 1.87744 1.84272 1.94057 2.14810 1.99979 1.86273 1.94051 1.83075 1.93637 1.90392 1.95647 1.89063 1.94590 1.82538 1.83228 1.95002 1.95846 1.94402 1.76156 -2.60420 -0.26828 -0.93090 -2.86355 1.05117 -1.87277 2.35489 0.31715 1.27889 -2.96866 -0.77090 -2.99366 -0.95802 1.23974 -0.89978 1.13586 -2.94957 -0.00002 -0.00010 0.00006 -0.00011 0.00022 0.00016 0.00009 0.00000 -0.00005 0.00001 -0.00001 -0.00001 -0.00020 -0.00008 0.00013 0.00015 -0.00013 0.00008 -0.00006 -0.00013 -0.00020 0.00001 0.00009 0.00013 0.00001 -0.00003 -0.00012 0.00003 0.00006 0.00000 0.00005 -0.00001 -0.00012 -0.00006 0.00007 -0.00002 0.00010 -0.00003 0.00010 0.00004 0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00006 0.00002 0.00004 0.00003 -0.00052 -0.00029 0.00022 0.00032 0.00042 0.00027 -0.00023 -0.00006 0.00005 -0.00001 -0.00003 0.00006 -0.00074 0.00068 0.00100 -0.00074 -0.00022 -0.00011 -0.00016 -0.00014 0.00001 -0.00022 0.00035 -0.00007 0.00009 -0.00029 0.00003 0.00007 -0.00012 0.00017 0.00013 0.00026 0.00113 0.00080 0.00010 0.00058 0.00063 0.00102 0.00067 0.00066 0.00006 -0.00016 0.00004 0.00020 -0.00002 0.00018 0.00050 0.00028 0.00049 -0.00003 0.00009 0.00010 -0.00017 0.00022 0.00036 0.00013 0.00033 -0.00016 -0.00002 -0.00002 -0.00001 -0.00015 -0.00038 0.00003 0.00013 -0.00021 0.00045 0.00004 -0.00067 0.00002 -0.00086 0.00030 0.00021 0.00028 -0.00003 0.00005 -0.00049 0.00029 0.00008 0.00014 -0.00010 -0.00330 -0.00333 -0.00301 -0.00079 -0.00036 -0.00091 0.00111 0.00135 0.00172 0.00354 0.00302 0.00305 0.00263 0.00210 0.00214 0.00292 0.00239 0.00243 0.00000 -0.00043 -0.00019 0.00005 0.00054 0.00078 0.00039 0.00010 -0.00022 0.00003 -0.00002 -0.00004 -0.00009 -0.00113 0.00071 0.00112 -0.00095 0.00023 -0.00007 -0.00083 -0.00012 -0.00085 0.00008 0.00056 0.00021 0.00007 -0.00023 -0.00045 0.00036 -0.00004 0.00031 0.00002 -0.00304 -0.00220 -0.00220 -0.00069 0.00022 -0.00028 0.00213 0.00202 0.00238 0.00360 0.00285 0.00309 0.00283 0.00208 0.00232 0.00342 0.00268 0.00292 3.59741 3.56640 3.40800 3.00396 3.04464 2.78457 1.91481 2.87724 2.09423 2.09387 2.08018 2.07683 1.75109 1.86106 1.87816 1.84384 1.93963 2.14833 1.99972 1.86190 1.94039 1.82990 1.93645 1.90448 1.95668 1.89069 1.94567 1.82493 1.83265 1.94998 1.95877 1.94404 1.75852 -2.60640 -0.27048 -0.93159 -2.86333 1.05089 -1.87065 2.35691 0.31953 1.28249 -2.96581 -0.76781 -2.99083 -0.95594 1.24206 -0.89635 1.13853 -2.94665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000088 0.006789 0.002567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.056361e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 2 3 4 7 7 7 8 8 8 3 4 5 6 7 13 8 9 10 11 12 1.9037 1.8875 1.8035 1.5896 1.6109 1.4731 1.0131 1.5225 1.1083 1.108 1.1008 1.099 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 3 4 4 5 2 2 3 3 3 8 8 9 1 1 1 7 7 11 2 2 2 2 2 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 4 5 6 5 6 6 7 13 8 9 10 9 10 10 7 11 12 11 12 12 100.3355 106.6955 107.5696 105.5798 111.1867 123.0768 114.5797 106.7265 111.1831 104.8944 110.9456 109.0868 112.0972 108.3248 111.4918 104.5869 104.9822 111.7277 112.2118 111.3842 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 5 6 3 5 6 2 2 2 3 3 3 9 9 9 10 10 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 8 8 7 7 7 13 13 13 8 9 10 1 11 12 1 11 12 1 11 100.9301 -149.2098 -15.3711 -53.3365 -164.0694 60.2276 -107.302 134.9254 18.1713 73.2749 -170.0918 -44.1693 -171.524 -54.8907 71.0318 -51.5534 65.0799 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 155.53699999999998 AuxInfo=1/0/N:8,7,1,4,5,6,3,2/E:(5,6)/CRV:5.1,6.1/rA:13ClSOOO1O1CCHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;; 0.000000 4.556346 0.000000 3.051785 1.635529 0.000000 5.235599 1.631342 2.566437 0.000000 5.482879 1.451013 2.493106 2.488456 0.000000 4.803741 1.451162 2.513322 2.494524 2.515244 0.000000 2.720373 2.645681 1.419429 3.915709 3.075145 3.200606 0.000000 1.782080 3.955162 2.402454 4.927412 4.447358 4.529924 1.517439 0.000000 3.688844 2.887833 2.057721 4.236152 2.761568 3.630410 1.095187 2.146559 0.000000 2.925262 2.878862 2.061309 4.307411 3.433506 2.908855 1.095831 2.163214 1.776909 0.000000 2.361972 4.794480 3.356109 5.915850 5.126492 5.257290 2.166069 1.093321 2.490922 2.516807 0.000000 2.344151 4.225510 2.654803 4.948001 4.585134 5.076639 2.163086 1.093849 2.507499 3.074437 1.782655 0.000000 4.889748 2.238023 2.710302 0.985987 3.353345 2.830721 4.114947 4.909046 4.644885 4.485116 5.953863 4.928402 0.000000 3.1679062 0.7010297 0.6588532 -18.79283 -9.99808 -9.97823 -9.18686 -7.99830 -7.01271 -6.99860 -6.99824 -6.01667 -6.01605 -6.01542 -1.16586 -1.02496 -1.01260 -1.00746 -0.82038 -0.73383 -0.65938 -0.61192 -0.56622 -0.49533 -0.48232 -0.45545 -0.44379 -0.42631 -0.39791 -0.38739 -0.37726 -0.34852 -0.32990 -0.31608 -0.30936 -0.28776 -0.27681 -0.27202 -0.26795 -0.08748 -0.02447 -0.01243 0.01609 0.04137 0.07596 0.08977 0.09559 0.09735 0.13979 0.15468 0.17059 0.22936 0.24986 0.27448 0.28982 0.30873 0.36382 0.41779 0.44739 0.47572 0.48819 0.54739 0.56097 0.57550 0.58598 0.59178 0.60597 0.67216 0.68364 0.72043 0.73707 0.75512 0.76976 0.79675 0.82815 0.83994 0.87972 0.89408 0.92096 1.01674 1.05117 1.06898 1.08204 1.19854 1.35017 1.43741 1.50219 1.75139 4.96287 4.99680 5.03139 5.88329 5.89096 5.90393 7.06339 8.64686 22.43678 22.55769 41.36585 41.43660 41.46075 41.53661 191.27080 217.52586 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 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 -100.70639 -88.39984 -18.84493 -18.83659 -18.79459 -18.79283 -9.99808 -9.97823 -9.18686 -7.99830 -7.01271 -6.99860 -6.99824 -6.01667 -6.01605 -6.01542 -1.16586 -1.02496 -1.01260 -1.00746 -0.82038 -0.73383 -0.65938 -0.61192 -0.56622 -0.49533 -0.48232 -0.45545 -0.44379 -0.42631 -0.39791 -0.38739 -0.37726 -0.34852 -0.32990 -0.31608 -0.30936 -0.28776 -0.27681 -0.27202 -0.26795 -0.08748 -0.02447 -0.01243 0.01609 0.04137 0.07596 0.08977 0.09559 0.09735 0.13979 0.15468 0.17059 0.22936 0.24986 0.27448 0.28982 0.30873 0.36382 0.41779 0.44739 0.47572 0.48819 0.54739 0.56097 0.57550 0.58598 0.59178 0.60597 0.67216 0.68364 0.72043 0.73707 0.75512 0.76976 0.79675 0.82815 0.83994 0.87972 0.89408 0.92096 1.01674 1.05117 1.06898 1.08204 1.19854 1.35017 1.43741 1.50219 1.75139 4.96287 4.99680 5.03139 5.88329 5.89096 5.90393 7.06339 8.64686 22.43678 22.55769 41.36585 41.43660 41.46075 41.53661 191.27080 217.52586 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00000 0.00144 0.00000 0.00003 0.00000 0.00000 0.00000 0.00008 0.00067 -0.00047 -0.00003 0.02540 0.01785 -0.01195 0.01070 -0.00762 -0.00161 0.00491 0.00380 -0.00009 0.00389 0.00293 -0.00453 0.00445 0.00060 0.00004 0.00063 0.00043 0.00001 0.00004 -0.00002 -0.00021 -0.00117 0.00219 -0.01022 0.00082 0.00030 0.00354 -0.00078 0.00366 -0.00194 0.00158 0.00167 -0.00175 -0.00079 0.00135 0.00179 0.00407 0.00143 0.00337 -0.00455 -0.00487 -0.00118 -0.00788 -0.01406 -0.00170 0.00566 0.00676 -0.00154 -0.00902 -0.00071 0.00135 -0.00197 -0.00047 0.00133 -0.01225 -0.00351 0.00030 0.00640 0.00732 0.00970 -0.00115 -0.01268 -0.01094 -0.00087 0.00269 0.00170 0.00197 -0.00130 0.00216 0.00149 0.00023 -0.00025 0.00031 -0.00017 -0.00281 -0.00298 0.00108 0.11082 -0.00058 -0.00005 -0.00010 0.00004 -0.00006 0.00012 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-0.00001 -0.00008 0.00000 0.00000 0.00001 0.00011 -0.00001 0.00013 0.03181 -0.07924 -0.08134 -0.04325 0.01040 -0.05773 -0.16284 -0.13650 -0.03276 0.03864 -0.02157 0.06662 0.04684 0.04060 -0.13718 -0.03971 0.00338 -0.00273 -0.03723 -0.00018 0.03440 0.02996 -0.01315 -0.00038 0.00012 0.06439 0.14862 0.02216 0.10115 0.10669 -0.06820 0.02893 0.02876 -0.01990 0.00027 -0.02913 0.03217 -0.01323 0.01478 0.00132 -0.01620 0.03328 -0.06127 -0.05874 -0.19857 -0.14161 0.06048 0.01489 0.05266 -0.17002 0.17016 0.31478 -0.00025 0.01642 0.03407 -0.00597 0.09539 0.42594 0.38219 0.39119 -0.12776 0.46521 -0.07653 0.54243 -0.68627 -0.14800 0.41919 0.03083 -0.00204 0.05013 -0.38823 0.20745 0.08418 0.32417 -0.00400 -0.01956 -0.00566 -0.00162 -0.00107 0.00020 0.01084 0.00037 -0.00280 0.00024 -0.01247 -0.01120 -0.00765 -0.01676 0.00230 0.00011 0.00000 0.00010 0.00087 -0.00031 0.00002 -0.00024 0.00016 0.00002 0.00008 0.00145 -0.00003 -0.00007 0.00001 -0.00072 -0.00145 0.00084 -0.00401 -0.00068 -0.01040 -0.00140 0.00260 -0.02405 -0.07163 -0.05903 -0.02270 0.03811 -0.00953 0.01947 0.02122 0.01447 -0.06474 -0.02973 0.00734 -0.00395 -0.01576 -0.02817 0.01982 0.03391 -0.01443 0.00514 -0.00253 0.26101 0.59488 0.12022 0.68877 1.22178 -0.30763 -0.15527 0.05398 0.07906 -0.08892 -0.05945 0.00349 -0.10249 0.00949 0.00843 -0.05478 0.09967 -0.23499 -0.17424 -0.17693 -0.05169 0.14307 0.09893 0.15286 -0.30814 0.05729 0.09002 -0.21969 0.34213 0.00515 0.12182 -0.33936 -1.07849 -0.54373 -1.39496 0.25561 -0.57520 -0.37237 -0.12484 0.21539 -0.13457 0.10032 -0.08443 0.00602 -0.00924 -0.22378 -0.08537 -0.01589 -0.24209 0.12674 -0.10138 0.08651 0.00198 -0.00469 0.00968 -0.09950 -0.00320 -0.00523 0.00323 -0.04908 -0.00520 0.00871 0.01081 -0.02135 -0.00100 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74382 1.22406 0.97365 1.01236 1.08345 0.91950 1.80124 1.78461 1.80270 0.22750 0.22861 0.22751 0.90376 0.69530 0.92090 0.93056 0.55336 0.95671 0.74096 1.22753 0.97456 1.00751 1.20844 0.20128 1.79722 1.80036 1.79927 0.20870 0.20743 0.20782 0.71516 0.75582 0.74207 0.43310 0.31118 0.33308 1.13229 0.85940 0.93243 0.94152 0.96817 1.23859 1.25765 0.23019 0.43405 0.46110 1.13237 0.85936 0.94740 0.94537 1.18368 1.05632 1.21617 0.48073 0.28940 0.45690 1.13261 0.85894 0.97010 1.00595 1.19128 0.96118 1.23604 0.42521 0.28107 0.43745 1.13260 0.85895 0.96868 0.99993 1.21922 1.18991 0.98257 0.44161 0.41660 0.27961 1.17433 0.81426 0.74990 0.57468 0.81201 0.87905 0.93221 -0.00468 0.13075 0.13258 1.17430 0.81415 0.73024 0.76695 0.89439 0.78764 0.97778 0.13657 0.08527 0.24703 0.51434 0.23491 0.51389 0.22942 0.50949 0.21619 0.51016 0.20644 0.46545 0.11662 -3.0785 0.2647 -1.1429 3.2944 -68.7801 -57.2148 -63.9401 -11.2195 -1.3531 4.5810 -5.4684 6.0969 -0.6284 -11.2195 -1.3531 4.5810 27.9285 2.4937 -7.1229 10.4909 16.7427 -0.9283 4.2661 7.9105 -6.7488 6.4623 -1644.8428 -277.2221 -192.3078 -101.7297 15.3341 -76.1139 14.3974 -2.8536 3.7835 -309.8689 -305.7825 -77.4894 4.1093 -11.2585 -17.3976 0 0 0 0 0 0 0 0 0 0 0 0 0 155.53699999999998 AuxInfo=1/0/N:8,7,1,4,5,6,3,2/E:(5,6)/CRV:5.1,6.1/rA:13ClSOOO1O1CCHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;; 0.000000 3.785418 0.000000 3.346477 1.887489 0.000000 3.292455 1.803537 2.834933 0.000000 5.285048 1.589601 2.795239 2.705470 0.000000 3.846351 1.610868 2.827214 2.819151 2.813668 0.000000 2.840031 2.836516 1.473117 3.717252 4.044828 3.017426 0.000000 1.903670 3.781282 2.471648 3.995347 5.112219 4.011859 1.522520 0.000000 3.817506 3.627330 2.058595 4.696422 4.569607 3.814168 1.108335 2.156404 0.000000 2.980384 2.772592 2.136526 3.824831 4.104266 2.344425 1.108012 2.194303 1.796748 0.000000 2.427186 4.717097 3.429699 5.005548 6.081359 4.679382 2.184195 1.100796 2.483160 2.592803 0.000000 2.431785 4.167023 2.649419 4.171193 5.306008 4.748853 2.188849 1.099033 2.594498 3.112079 1.817104 0.000000 2.335838 2.308841 2.856724 1.013067 3.536037 2.986286 3.385092 3.328828 4.443529 3.508078 4.279983 3.557373 0.000000 2.3185978 0.8980733 0.7897727 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= 105 105 105 105 105 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 2211 NPrTT= 10621 LenC2= 2053 LenP2D= 6791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 7.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 105 105 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1236.89355610882 -1236.82179275221 0.071763356616 -1237.14748576319 -0.325693010978 -1236.37691620460 0.770569558583 -1237.30368316094 -0.926766956339 -1237.35033997385 -0.046656812910 -1237.36010275529 -0.009762781441 -1237.36162335146 -0.001520596167 -1237.36172083861 -0.000097487150 -1237.36172450392 -0.000003665310 -1237.36172512278 -0.000000618863 -1237.36171877223 0.000006350549 -1237.36171886277 -0.000000090541 -1237.36171882578 0.000000036998 -1237.36171886911 -0.000000043334 -1237.36171887160 -0.000000002485 -1237.36171887164 -0.000000000049 -1237.36171887167 -0.000000000029 -1237.36171887168 -0.000000000005 -1237.36171887 19 1.235160434501e+03 -4.117745125312e+03 1.051577119525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17064600. IVT= 53768 IEndB= 53768 NGot= 2818572288 MDV= 2802435565 LenX= 2802435565 LenY= 2802423888 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21116078e+00 1.04146355e-01 -4.49656737e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 17 16 8 8 8 8 6 6 1 1 1 1 1 -0.014684241 -0.035177027 0.007271611 -0.017480753 -0.020204304 -0.031520000 -0.057933719 -0.035601703 -0.050399218 0.021113905 -0.037583536 -0.056110582 0.060513692 0.144546632 -0.032959905 0.014455919 -0.066637976 0.151479816 -0.017260479 0.023556163 0.018368994 0.013200189 0.019326888 -0.010885182 0.000662282 0.009467345 -0.001578990 -0.001743865 -0.001268144 0.008038703 0.000008986 0.004952309 0.003756308 0.001064423 0.002594971 -0.004415971 -0.001916339 -0.007971619 -0.001045584 0.151479816 0.042599563 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1237.44306958437 -1237.44312978631 -0.000060201949 -1237.44308461714 0.000045169174 -1237.44313234109 -0.000047723954 -1237.44313426920 -0.000001928101 -1237.44334336653 -0.000209097331 -1237.44334324281 0.000000123716 -1237.44334299096 0.000000251856 -1237.44334349734 -0.000000506383 -1237.44334352154 -0.000000024206 -1237.44334352637 -0.000000004821 -1237.44334352699 -0.000000000629 -1237.44334352700 -0.000000000001 -1237.44334352700 0.000000000000 -1237.44334352701 -0.000000000013 -1237.44334353 15 1.233504468138e+03 -4.090554097907e+03 1.039424118790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17064600. IVT= 53768 IEndB= 53768 NGot= 2818572288 MDV= 2802435565 LenX= 2802435565 LenY= 2802423888 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 -100.733894 -88.360818 -18.838022 -18.834399 -18.823793 -18.822907 -10.000064 -9.998100 -9.212479 -7.949718 -7.037744 -7.025570 -7.024027 -5.969464 -5.968382 -5.967281 -1.051885 -0.960495 -0.954607 -0.942601 -0.811169 -0.715663 -0.656009 -0.591277 -0.532988 -0.494534 -0.470764 -0.450688 -0.446875 -0.428202 -0.393110 -0.383367 -0.363322 -0.315391 -0.310649 -0.307257 -0.304580 -0.294609 -0.291863 -0.284819 -0.275478 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5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74384 1.22403 0.97412 1.01198 1.08511 0.92620 1.80085 1.78299 1.80339 0.22760 0.22911 0.22766 0.89617 0.66897 0.92733 0.95610 0.58682 0.98571 0.74113 1.22726 0.97831 1.00533 1.20183 0.44333 1.79682 1.79547 1.79559 0.20892 0.20971 0.20854 0.69503 0.67219 0.68805 0.37926 0.44136 0.31012 1.13273 0.85901 0.97238 0.94808 0.98300 1.16887 1.14633 0.28354 0.45247 0.42701 1.13265 0.85911 0.96905 0.96365 1.11110 1.06208 1.16620 0.36928 0.40142 0.48869 1.13293 0.85874 0.99495 1.01289 0.90786 1.13154 1.20690 0.31292 0.43460 0.45710 1.13291 0.85881 0.98860 1.01217 1.21008 1.19218 0.84661 0.47914 0.47800 0.28569 1.17439 0.81425 0.74876 0.60025 0.75501 0.95571 0.88775 0.02655 0.19636 0.11377 1.17449 0.81412 0.74249 0.75129 0.93329 0.66713 0.98206 0.14667 0.06904 0.23874 0.50478 0.24018 0.50000 0.21869 0.50611 0.22060 0.50596 0.19931 0.45885 0.16590 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S O O O O C C H H H H H -0.057971 1.201751 -0.373414 -0.523239 -0.450433 -0.484207 -0.272799 -0.519313 0.255037 0.281308 0.273294 0.294735 0.375250 0.00000 -2.21267710e+00 5.65067006e-01 1.66094604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6241 1.4363 0.4222 5.8199 -64.3546 -61.4491 -65.8349 -6.0495 1.3888 2.5371 -0.4751 2.4304 -1.9553 -6.0495 1.3888 2.5371 -46.9154 23.9064 10.0000 -9.7658 17.8277 10.8743 -12.9328 11.6214 7.9899 -0.3004 -1181.8537 -410.2449 -235.3380 -111.9828 -3.5454 -70.2908 -17.0609 -19.1696 -24.8073 -278.9347 -237.4719 -112.3498 -11.7599 -1.7276 -19.6072 0 -1237.4433435 4.764E-9 1.047E-4 -0.3531915,1.8069378,-1.4537463,-4.4976382,1.0325244,1.8862507 C01 [X(C2H5Cl1O4S1)] -2.2126771 0.565067 0.1660946 @ 0.000034201 0.000012157 0.000054221 0.000167889 0.000233287 -0.000137424 0.000212341 0.000001034 -0.000177745 0.000021092 -0.000089155 -0.000023115 -0.000138013 0.000039039 0.000001342 -0.000060375 -0.000125446 0.000189309 -0.000250053 0.000046884 0.000220063 0.000050649 -0.000067877 -0.000152771 0.000051784 -0.000043147 -0.000007723 -0.000001831 -0.000008869 -0.000002697 0.000009622 -0.000017511 -0.000013859 -0.000011294 -0.000020096 0.000003739 -0.000086011 0.000039700 0.000046658 155.53699999999998 AuxInfo=1/0/N:8,7,1,4,5,6,3,2/E:(5,6)/CRV:5.1,6.1/rA:13ClSOOO1O1CCHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000116202 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C2H5ClO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.53699999999998 0 1 AuxInfo=1/0/N:8,7,1,4,5,6,3,2/E:(5,6)/CRV:5.1,6.1/rA:13ClSOOO1O1CCHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19589.inp" -scrdir="/scratch/" chk=000116202-Freq.chk nprocshared=8 mem=21GB #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 000116202 1 2 3 4 5 6 7 8 9 10 11 12 13 35 32 16 16 16 16 12 12 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 (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| 0.000581 0.000148 0.024242 0.006557 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.460614e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 580.1821278561 106 236 106 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 155.53699999999998 AuxInfo=1/0/N:8,7,1,4,5,6,3,2/E:(5,6)/CRV:5.1,6.1/rA:13ClSOOO1O1CCHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;; 0.000000 3.785418 0.000000 3.346477 1.887489 0.000000 3.292455 1.803538 2.834933 0.000000 5.285049 1.589601 2.795239 2.705470 0.000000 3.846351 1.610868 2.827215 2.819152 2.813669 0.000000 2.840031 2.836516 1.473117 3.717253 4.044828 3.017427 0.000000 1.903671 3.781282 2.471648 3.995347 5.112219 4.011860 1.522520 0.000000 3.817505 3.627330 2.058595 4.696423 4.569607 3.814168 1.108335 2.156404 0.000000 2.980384 2.772592 2.136526 3.824832 4.104267 2.344425 1.108011 2.194303 1.796747 0.000000 2.427185 4.717097 3.429699 5.005548 6.081359 4.679381 2.184194 1.100796 2.483160 2.592802 0.000000 2.431784 4.167023 2.649419 4.171193 5.306008 4.748853 2.188849 1.099032 2.594498 3.112079 1.817104 0.000000 2.335838 2.308840 2.856723 1.013066 3.536037 2.986287 3.385092 3.328828 4.443529 3.508078 4.279983 3.557373 0.000000 C2H5ClO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 155.53699999999998 AuxInfo=1/0/N:8,7,1,4,5,6,3,2/E:(5,6)/CRV:5.1,6.1/rA:13ClSOOO1O1CCHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s7;s7;s8;s8;s4;/rC:;;;;;;;;;;;;; 2.3185974 0.8980732 0.7897727 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= 2211 NPrTT= 10621 LenC2= 2053 LenP2D= 6791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 7.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 105 105 105 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1236.92763130172 -1236.61856234892 0.309068952795 -1236.44734970424 0.171212644677 -1236.69434446774 -0.246994763500 -1237.41245080137 -0.718106333628 -1237.36157530197 0.050875499404 -1237.26896208665 0.092613215323 -1237.42750493711 -0.158542850461 -1237.44290977942 -0.015404842317 -1237.44310081333 -0.000191033904 -1237.44320541773 -0.000104604403 -1237.44320711234 -0.000001694605 -1237.44323964373 -0.000032531391 -1237.44323971284 -0.000000069113 -1237.44323949344 0.000000219404 -1237.44323972888 -0.000000235446 -1237.44323977156 -0.000000042677 -1237.44323977307 -0.000000001513 -1237.44323977363 -0.000000000562 -1237.44323977362 0.000000000019 -1237.44323977364 -0.000000000024 -1237.44323977 21 1.233505002190e+03 -4.090555169548e+03 1.039424799729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17064772. IVT= 53940 IEndB= 53940 NGot= 2818572288 MDV= 2802435393 LenX= 2802435393 LenY= 2802423716 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= 5671 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 2818572048 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17037455. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 6.35D-15 2.38D-09 XBig12= 1.84D+02 5.85D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 6.35D-15 2.38D-09 XBig12= 2.08D+02 4.24D+00. 39 vectors produced by pass 2 Test12= 6.35D-15 2.38D-09 XBig12= 1.47D+00 1.87D-01. 39 vectors produced by pass 3 Test12= 6.35D-15 2.38D-09 XBig12= 2.58D-03 9.34D-03. 32 vectors produced by pass 4 Test12= 6.35D-15 2.38D-09 XBig12= 8.85D-07 1.17D-04. 6 vectors produced by pass 5 Test12= 6.35D-15 2.38D-09 XBig12= 4.94D-11 1.08D-06. 3 vectors produced by pass 6 Test12= 6.35D-15 2.38D-09 XBig12= 8.45D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 197 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.858 -5.769 73.432 -3.062 0.024 55.607 174.614 -10.004 169.094 -14.842 -6.325 156.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT170.700S 2017-08-29T00:28:37.000+02:00 -100.73385 -88.36080 -18.83800 -18.83440 -18.82378 -18.82290 -10.00007 -9.99810 -9.21245 -7.94971 -7.03771 -7.02553 -7.02399 -5.96945 -5.96837 -5.96727 -1.05188 -0.96049 -0.95461 -0.94260 -0.81116 -0.71566 -0.65601 -0.59128 -0.53299 -0.49453 -0.47076 -0.45069 -0.44687 -0.42820 -0.39311 -0.38336 -0.36332 -0.31539 -0.31064 -0.30724 -0.30456 -0.29460 -0.29186 -0.28481 -0.27547 -0.17260 -0.10404 -0.07369 -0.05687 0.00387 0.04411 0.05561 0.07961 0.08620 0.12955 0.14687 0.15717 0.22621 0.24242 0.26809 0.27708 0.29683 0.34703 0.40748 0.43859 0.45886 0.49826 0.53414 0.55319 0.58422 0.59973 0.60629 0.61083 0.66732 0.69985 0.70917 0.72633 0.73668 0.75940 0.79695 0.82111 0.83473 0.84632 0.89989 0.94661 1.00029 1.04892 1.06671 1.09940 1.15828 1.30422 1.36550 1.44323 1.67785 4.95740 4.97328 5.01864 5.85949 5.87810 5.93255 7.07634 8.64089 22.39935 22.54627 41.33793 41.35761 41.37781 41.47329 191.27271 217.51528 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S O O O O C C H H H H H -0.057984 1.201970 -0.373551 -0.523304 -0.450456 -0.484307 -0.272566 -0.519521 0.255050 0.281258 0.273328 0.294803 0.375280 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl S O O O O C C -0.057984 1.201970 -0.373551 -0.148023 -0.450456 -0.484307 0.263741 0.048609 0.00000 -2.05973300e+00 9.98702336e-01 5.51877295e-02 8.48579982e+01 -5.76911543e+00 7.34322725e+01 -3.06204284e+00 2.39121301e-02 5.56071248e+01 -16.7231 -12.9289 -0.0014 0.0017 0.0024 2.5627 46.3430 90.0731 125.5279 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 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 46.2497 89.9586 125.5195 162.6967 200.1979 254.0033 267.1672 302.9753 333.7996 398.1327 426.9771 444.0407 502.6257 573.4004 595.1022 822.6864 862.7342 912.6139 974.4978 997.2194 1057.1015 1165.0461 1166.9986 1218.1569 1292.0473 1349.0437 1427.5055 1428.4017 2981.9448 3043.9371 3067.5161 3156.6621 3270.6345 10.3597 4.8919 12.0041 8.2304 6.5813 5.0714 3.9138 6.0306 12.4637 5.6662 2.5465 1.2908 5.3861 9.5500 6.3727 2.7639 16.1307 2.0935 2.0505 7.7188 2.3876 1.2290 1.2110 1.1277 1.1708 1.2454 1.0718 1.1017 1.0575 1.1026 1.0596 1.1107 1.0663 0.0131 0.0233 0.1114 0.1284 0.1554 0.1928 0.1646 0.3262 0.8182 0.5292 0.2735 0.1500 0.8017 1.8500 1.3297 1.1022 7.0739 1.0273 1.1473 4.5225 1.5720 0.9828 0.9717 0.9859 1.1516 1.3354 1.2868 1.3244 5.5404 6.0195 5.8742 6.5207 6.7201 1.4834 1.9518 3.8008 1.0362 6.9805 3.1569 2.5041 5.3216 16.3160 6.4532 8.5892 83.4824 126.1936 33.7352 110.1036 26.4278 103.2852 26.8127 25.4883 73.7741 7.1380 89.8530 22.5262 1.6154 9.3321 9.8107 23.9707 13.1026 10.4449 0.7026 10.5313 2.8664 251.5758 17 16 8 8 8 8 6 6 1 1 1 1 1 0.16 0.01 0.26 -0.09 -0.02 -0.03 0.09 0.12 -0.07 0.00 0.08 -0.31 0.02 0.01 0.23 -0.34 -0.22 -0.07 0.00 0.11 -0.18 0.07 -0.07 -0.13 -0.09 0.09 -0.35 -0.03 0.29 -0.13 0.01 -0.02 -0.26 0.13 -0.30 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