Gaussian 09 GINC-KIMIK2035 CBGUSER 000100374 EM64L-G09RevD.01 25-Jul-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 418.56024159999976 0 1 AuxInfo=1/0/N:20,18,22,19,23,21,1,7,8,3,4,11,12,5,6,13,14,15,9,10,16,17,2/E:(8,9)(10,11)(12,13)(14,15)(16,17,18)(19,20)(21,22)/CRV:21.1,22.1/rA:23ClSFFFFFFFFFFFFFO1O1CCCCCC/rB:s1;;;;;;;;;;;;;;s2;s2;s3s4;s5s6s18;s7s8s18;s2s9s10s19;s11s12s20;s13s14s15s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14342.inp" -scrdir="/scratch/" chk=000100374.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 3 4 5 6 7 8 9 10 11 12 13 14 15 18 18 19 20 22 2 16 17 21 18 18 19 19 20 20 21 21 22 22 23 23 23 19 20 21 22 23 2.0499 1.4481 1.4479 1.7817 1.3632 1.3641 1.3651 1.3631 1.3615 1.3657 1.3575 1.3648 1.3562 1.3647 1.348 1.3497 1.3524 1.5226 1.5226 1.5208 1.5211 1.5088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 16 16 17 3 3 3 4 4 19 5 5 5 6 6 18 7 7 7 8 8 18 2 2 2 9 9 10 11 11 11 12 12 20 13 13 13 14 14 15 2 2 2 2 2 2 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 17 21 17 21 21 4 19 20 19 20 20 6 18 21 18 21 21 8 18 22 18 22 22 9 10 19 10 19 19 12 20 23 20 23 23 14 15 22 15 22 22 104.529 104.2448 105.8871 122.0986 109.2652 109.459 104.9801 108.6315 107.6508 107.5578 108.3381 118.8449 105.1785 107.5196 108.0879 108.4994 107.5747 119.1422 105.4125 108.809 107.709 107.2624 107.7876 119.0595 110.0026 108.6275 114.8059 105.6256 110.0667 107.2631 105.8708 110.0483 108.9236 107.3543 107.5299 116.5535 108.0026 107.2586 112.1631 107.6113 111.3403 110.2657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1 1 1 16 16 16 17 17 17 3 3 3 4 4 4 20 20 20 3 3 3 4 4 4 19 19 19 5 5 5 6 6 6 18 18 18 7 7 7 8 8 8 18 18 18 11 11 11 12 12 12 20 20 20 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 9 10 19 9 10 19 9 10 19 5 6 21 5 6 21 5 6 21 7 8 22 7 8 22 7 8 22 2 9 10 2 9 10 2 9 10 11 12 23 11 12 23 11 12 23 13 14 15 13 14 15 13 14 15 -63.1379 52.0247 172.0768 -175.2106 -60.048 60.0041 48.6946 163.8572 -76.0907 59.8562 173.131 -63.4266 -53.2718 60.0031 -176.5545 -176.7081 -63.4332 60.0091 60.0711 -53.4972 -176.0883 173.1024 59.5341 -63.057 -63.8468 -177.4152 59.9937 -58.2609 176.9875 62.5436 -171.3632 63.8852 -50.5587 64.7424 -60.0092 -174.4531 59.743 -55.0306 -175.6248 173.0362 58.2627 -62.3315 -64.6334 -179.4069 59.9989 -174.7947 -53.6349 65.7399 -60.4978 60.662 -179.9632 60.0029 -178.8373 -59.4625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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 23 23 23 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= 10731 NPrTT= 56426 LenC2= 8873 LenP2D= 28035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.98D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00496 0.00552 0.00646 0.00780 0.01963 0.04396 0.04463 0.04953 0.05317 0.05638 0.05856 0.06976 0.07160 0.07496 0.08051 0.08666 0.08933 0.09213 0.09429 0.10404 0.11601 0.14229 0.14801 0.15131 0.15381 0.15468 0.19241 0.20304 0.20550 0.20837 0.21829 0.23531 0.24958 0.25019 0.25046 0.25275 0.25406 0.25709 0.26541 0.28725 0.29867 0.29977 0.30278 0.31044 0.31721 0.41063 0.43215 0.48440 0.51768 0.52033 0.52120 0.52291 0.52392 0.52690 0.52899 0.53621 0.53867 0.54715 0.54915 0.55511 0.57396 0.96910 RFO step: Lambda=-3.17711159D-07. 1 2 3 0.00132387 0.00000107 0.00000000 0.00000065 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 4.53706 3.03414 3.03358 4.06515 2.68238 2.66705 2.67004 2.68319 2.67360 2.66889 2.61500 2.61770 2.67332 2.66721 2.64047 2.63850 2.64468 2.98306 2.98510 2.95294 2.98422 2.97503 1.91167 1.89071 1.63604 2.14122 1.91570 1.90119 1.88374 1.84829 1.84841 1.86068 1.87572 2.13550 1.87711 1.85021 1.85498 1.89521 1.87677 2.09908 1.88047 1.87184 1.85823 1.84734 1.87535 2.12000 1.82942 1.80750 2.01154 1.92493 1.97987 1.90202 1.88335 1.89283 1.88644 1.84746 1.86618 2.07945 1.89593 1.89802 1.94079 1.88808 1.90105 1.93876 -1.20625 0.81215 2.88778 3.11692 -1.14786 0.92776 0.72808 2.74649 -1.46107 1.03553 3.04803 -1.06486 -0.96761 1.04488 -3.06800 -3.13260 -1.12010 1.05020 1.00380 -1.00025 -3.14048 3.01387 1.00982 -1.13041 -1.11120 -3.11525 1.02770 -1.08637 3.08771 0.93601 -3.09251 1.08157 -1.07013 1.01166 -1.09745 3.03404 1.01233 -1.00484 -3.10479 3.02324 1.00606 -1.09388 -1.13299 3.13302 1.03307 3.04968 -1.14469 0.93320 -1.20991 0.87890 2.95678 0.88051 2.96932 -1.23597 -0.00011 0.00011 0.00017 -0.00001 -0.00005 -0.00003 -0.00003 -0.00007 -0.00007 -0.00005 -0.00014 -0.00009 -0.00005 -0.00006 -0.00007 -0.00005 -0.00006 -0.00001 0.00004 -0.00002 0.00002 0.00002 -0.00005 0.00000 0.00006 -0.00006 0.00010 -0.00002 -0.00001 0.00007 0.00000 0.00001 0.00005 -0.00011 0.00000 0.00003 0.00002 -0.00001 0.00003 -0.00006 0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00059 0.00035 0.00036 0.00023 0.00002 0.00007 0.00001 0.00008 0.00000 0.00006 -0.00001 0.00002 0.00001 0.00006 0.00003 0.00000 -0.00006 -0.00011 -0.00018 -0.00013 -0.00009 0.00001 -0.00010 0.00011 0.00018 -0.00006 0.00027 -0.00036 0.00002 0.00012 0.00005 -0.00006 -0.00003 -0.00009 -0.00008 0.00005 0.00008 -0.00006 0.00001 -0.00001 0.00003 -0.00008 -0.00006 0.00004 0.00017 -0.00008 -0.00023 0.00012 0.00008 -0.00001 0.00000 0.00004 0.00000 -0.00008 -0.00010 0.00001 0.00002 0.00015 -0.00002 0.00001 0.00003 -0.00003 -0.00003 0.00004 -0.00050 -0.00055 -0.00038 -0.00052 -0.00058 -0.00041 -0.00037 -0.00043 -0.00026 0.00019 0.00010 0.00005 0.00014 0.00005 0.00000 0.00030 0.00021 0.00016 -0.00045 -0.00047 -0.00067 -0.00042 -0.00043 -0.00063 -0.00060 -0.00061 -0.00081 0.00004 0.00029 0.00027 0.00010 0.00034 0.00032 0.00017 0.00041 0.00040 -0.00015 -0.00011 -0.00024 -0.00007 -0.00003 -0.00016 0.00007 0.00011 -0.00002 0.00017 0.00015 0.00011 0.00013 0.00011 0.00007 0.00025 0.00023 0.00020 -0.00080 0.00001 0.00006 0.00014 -0.00012 -0.00002 -0.00006 -0.00008 -0.00008 -0.00010 -0.00015 -0.00014 -0.00005 -0.00010 -0.00008 -0.00007 -0.00009 0.00010 0.00026 -0.00003 0.00007 0.00003 -0.00018 0.00009 0.00026 -0.00019 0.00042 -0.00029 0.00000 0.00006 -0.00009 -0.00007 0.00007 0.00003 0.00008 0.00007 -0.00001 -0.00007 0.00000 -0.00005 0.00008 0.00015 -0.00011 -0.00010 -0.00009 0.00008 -0.00018 0.00016 -0.00016 0.00008 0.00004 0.00008 0.00009 0.00004 0.00009 -0.00010 -0.00006 -0.00005 -0.00002 0.00006 -0.00003 0.00011 -0.00008 -0.00004 -0.00155 -0.00146 -0.00135 -0.00155 -0.00147 -0.00136 -0.00141 -0.00132 -0.00121 0.00030 0.00040 0.00029 0.00030 0.00040 0.00029 0.00025 0.00035 0.00024 -0.00037 -0.00049 -0.00033 -0.00038 -0.00050 -0.00034 -0.00039 -0.00051 -0.00035 0.00088 0.00122 0.00104 0.00079 0.00113 0.00095 0.00093 0.00128 0.00109 0.00061 0.00054 0.00073 0.00061 0.00053 0.00073 0.00044 0.00037 0.00057 0.00054 0.00044 0.00050 0.00066 0.00056 0.00062 0.00044 0.00035 0.00040 -0.00139 0.00036 0.00042 0.00037 -0.00010 0.00005 -0.00005 0.00000 -0.00008 -0.00004 -0.00017 -0.00012 -0.00005 -0.00004 -0.00005 -0.00007 -0.00015 -0.00001 0.00007 -0.00015 -0.00001 0.00004 -0.00028 0.00020 0.00044 -0.00024 0.00070 -0.00064 0.00002 0.00017 -0.00004 -0.00013 0.00004 -0.00006 0.00000 0.00012 0.00006 -0.00013 0.00001 -0.00005 0.00011 0.00008 -0.00017 -0.00006 0.00008 -0.00001 -0.00041 0.00028 -0.00008 0.00007 0.00004 0.00011 0.00009 -0.00004 0.00000 -0.00010 -0.00004 0.00009 -0.00004 0.00007 0.00001 0.00008 -0.00011 0.00000 -0.00204 -0.00201 -0.00173 -0.00207 -0.00205 -0.00176 -0.00178 -0.00175 -0.00147 0.00049 0.00049 0.00034 0.00044 0.00045 0.00029 0.00055 0.00056 0.00040 -0.00082 -0.00095 -0.00100 -0.00080 -0.00093 -0.00097 -0.00099 -0.00112 -0.00116 0.00093 0.00151 0.00131 0.00089 0.00147 0.00127 0.00111 0.00169 0.00149 0.00046 0.00043 0.00049 0.00054 0.00050 0.00057 0.00052 0.00048 0.00055 0.00071 0.00059 0.00061 0.00079 0.00067 0.00070 0.00069 0.00057 0.00060 4.53567 3.03450 3.03400 4.06552 2.68227 2.66710 2.67000 2.68318 2.67352 2.66885 2.61483 2.61758 2.67327 2.66717 2.64042 2.63843 2.64454 2.98306 2.98518 2.95278 2.98420 2.97507 1.91140 1.89092 1.63648 2.14098 1.91639 1.90055 1.88376 1.84846 1.84837 1.86055 1.87576 2.13544 1.87712 1.85034 1.85504 1.89508 1.87678 2.09903 1.88058 1.87192 1.85806 1.84728 1.87543 2.11999 1.82901 1.80778 2.01146 1.92500 1.97991 1.90213 1.88344 1.89279 1.88644 1.84736 1.86614 2.07955 1.89589 1.89809 1.94079 1.88816 1.90094 1.93877 -1.20830 0.81014 2.88604 3.11484 -1.14991 0.92600 0.72630 2.74474 -1.46254 1.03602 3.04852 -1.06452 -0.96717 1.04533 -3.06771 -3.13204 -1.11955 1.05060 1.00298 -1.00120 -3.14148 3.01307 1.00890 -1.13138 -1.11219 -3.11636 1.02654 -1.08544 3.08922 0.93731 -3.09162 1.08304 -1.06887 1.01277 -1.09576 3.03552 1.01279 -1.00442 -3.10430 3.02377 1.00657 -1.09331 -1.13248 3.13350 1.03362 3.05039 -1.14410 0.93381 -1.20912 0.87957 2.95748 0.88121 2.96990 -1.23537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000040 0.005854 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.950860e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 3 4 5 6 7 8 9 10 11 12 13 14 15 18 18 19 20 22 2 16 17 21 18 18 19 19 20 20 21 21 22 22 23 23 23 19 20 21 22 23 2.4009 1.6056 1.6053 2.1512 1.4195 1.4113 1.4129 1.4199 1.4148 1.4123 1.3838 1.3852 1.4147 1.4114 1.3973 1.3962 1.3995 1.5786 1.5796 1.5626 1.5792 1.5743 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 16 16 17 3 3 3 4 4 19 5 5 5 6 6 18 7 7 7 8 8 18 2 2 2 9 9 10 11 11 11 12 12 20 13 13 13 14 14 15 2 2 2 2 2 2 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 17 21 17 21 21 4 19 20 19 20 20 6 18 21 18 21 21 8 18 22 18 22 22 9 10 19 10 19 19 12 20 23 20 23 23 14 15 22 15 22 22 109.5309 108.3298 93.7381 122.6831 109.7614 108.9302 107.9301 105.8993 105.906 106.6091 107.4706 122.3551 107.5508 106.0095 106.2826 108.5875 107.5312 120.2686 107.743 107.2487 106.4687 105.8449 107.4499 121.467 104.8178 103.5622 115.2525 110.2905 113.4383 108.9775 107.9079 108.4513 108.0852 105.8514 106.924 119.1439 108.6291 108.7487 111.1989 108.1792 108.9221 111.083 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 1 1 1 16 16 16 17 17 17 3 3 3 4 4 4 20 20 20 3 3 3 4 4 4 19 19 19 5 5 5 6 6 6 18 18 18 7 7 7 8 8 8 18 18 18 11 11 11 12 12 12 20 20 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 9 10 19 9 10 19 9 10 19 5 6 21 5 6 21 5 6 21 7 8 22 7 8 22 7 8 22 2 9 10 2 9 10 2 9 10 11 12 23 11 12 23 11 12 23 13 14 15 13 14 15 13 14 -69.1133 46.533 165.4573 178.5861 -65.7676 53.1568 41.716 157.3623 -83.7134 59.3316 174.639 -61.012 -55.4401 59.8673 -175.7837 -179.4845 -64.1772 60.1719 57.5135 -57.3099 -179.9363 172.6821 57.8587 -64.7677 -63.6672 -178.4906 58.883 -62.2443 176.9126 53.6293 -177.1878 61.9691 -61.3142 57.9638 -62.8793 173.8375 58.0022 -57.5734 -177.8913 173.2187 57.6432 -62.6748 -64.9157 179.5087 59.1908 174.7339 -65.586 53.4682 -69.323 50.3571 169.4113 50.4496 170.1297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.56024159999976 AuxInfo=1/0/N:20,18,22,19,23,21,1,7,8,3,4,11,12,5,6,13,14,15,9,10,16,17,2/E:(8,9)(10,11)(12,13)(14,15)(16,17,18)(19,20)(21,22)/CRV:21.1,22.1/rA:23ClSFFFFFFFFFFFFFO1O1CCCCCC/rB:s1;;;;;;;;;;;;;;s2;s2;s3s4;s5s6s18;s7s8s18;s2s9s10s19;s11s12s20;s13s14s15s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.049877 0.000000 5.016859 3.028468 0.000000 6.510988 4.574128 2.163399 0.000000 4.813940 3.056041 2.699390 2.619240 0.000000 5.357391 3.954977 3.517075 2.698544 2.167016 0.000000 4.883477 3.609829 2.705159 3.516601 4.246028 3.623267 0.000000 6.701916 5.031920 2.618023 2.687171 4.650310 4.233258 2.169591 0.000000 3.334965 2.583034 3.587680 4.251736 3.524898 2.758101 2.382964 4.269545 0.000000 3.184891 2.567244 4.254113 4.647283 2.709999 2.588242 4.275548 5.735175 2.168808 0.000000 6.075016 4.974792 4.275643 3.642289 4.323913 2.446987 2.720442 3.518384 2.745018 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74391 1.22390 0.97507 1.01136 1.10544 0.89844 1.79108 1.80102 1.79528 0.22813 0.22705 0.22722 0.77418 0.90575 0.83342 0.73189 0.91716 0.77049 0.74098 1.22747 0.97551 1.00652 1.15105 0.53003 1.79924 1.80076 1.79984 0.20796 0.20689 0.20835 0.74245 0.76545 0.74036 0.45808 0.28584 0.50951 1.13100 0.86119 1.03181 0.91435 1.31427 1.37267 1.23978 0.41135 0.43169 0.38542 1.13100 0.86119 1.03131 0.91581 1.30982 1.30737 1.31151 0.40626 0.39613 0.42757 1.13101 0.86119 1.03315 0.91157 1.36919 1.23461 1.31983 0.43882 0.38210 0.40372 1.13100 0.86120 1.03123 0.91559 1.30759 1.31277 1.30750 0.40553 0.42890 0.39575 1.13099 0.86120 1.03088 0.91660 1.30696 1.25157 1.37096 0.40553 0.38900 0.43640 1.13100 0.86120 1.03201 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0.08290 0.01052 1.17443 0.81371 0.77637 0.53439 0.89937 0.77132 0.82095 0.06619 0.05517 0.10671 1.17444 0.81379 0.79882 0.37131 0.89184 0.78571 0.80411 0.07833 0.04462 0.07604 1.17458 0.81395 0.82769 0.19936 0.83233 0.80656 0.75813 0.08358 0.08935 0.07287 -0.7835 0.4330 1.5252 1.7685 -146.8290 -147.8543 -145.2464 -0.8722 5.6138 -0.4973 -0.1858 -1.2111 1.3969 -0.8722 5.6138 -0.4973 -196.0613 37.4244 -16.9685 -70.1951 0.6868 14.7538 -63.9436 9.9372 -1.6715 0.0820 -5770.4052 -1058.9769 -990.8947 55.1677 -5.1891 133.9679 17.2815 -89.4172 20.4627 -1152.8329 -1138.5040 -343.0748 7.5261 -18.9289 33.6495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.56024159999976 AuxInfo=1/0/N:20,18,22,19,23,21,7,8,3,4,11,12,5,6,13,14,15,9,10,16,17,2;1/E:(7,8)(9,10)(11,12)(13,14)(15,16,17)(18,19)(20,21);/CRV:20.1,21.1,22.3;/rA:23Cl0S3FFFFFFFFFFFFFO1O1CCCCCC/rB:;;;;;;;;;;;;;;s2;s2;s3s4;s5s6s18;s7s8s18;s2s9s10s19;s11s12s20;s13s14s15s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400911 0.000000 5.431245 3.101954 0.000000 6.971338 4.896073 2.289150 0.000000 5.097482 3.382495 2.715273 2.685989 0.000000 5.658389 4.397424 3.631769 2.782100 2.285249 0.000000 5.408295 3.796816 2.722358 3.621704 4.387162 3.824464 0.000000 7.312099 5.269385 2.692325 2.723837 4.755957 4.423885 2.283458 0.000000 3.511178 2.839911 3.732736 4.473208 3.631293 2.878337 2.708202 4.647983 0.000000 3.169336 2.818510 4.260730 4.785216 2.693094 2.793552 4.572969 6.018862 2.272271 0.000000 6.481654 5.381266 4.408885 3.829494 4.633763 2.746879 2.758128 3.634751 2.971327 4.524447 0.000000 7.795224 6.388603 4.762411 4.374955 6.036692 4.634655 2.702898 2.721078 4.521532 6.389816 2.285018 0.000000 9.191604 7.342074 4.776416 3.213943 5.685613 4.591784 4.341213 2.802026 5.980193 7.093111 3.652187 2.912132 0.000000 9.273969 7.896690 6.022830 4.558759 6.383524 4.552132 4.804864 4.270566 5.784383 7.042883 2.857795 2.689936 2.268975 0.000000 8.225651 6.665288 4.682830 2.776168 4.442539 2.846082 4.463011 3.853494 4.981984 5.608982 2.785278 3.631554 2.273334 2.264368 0.000000 3.304515 1.605599 3.342262 5.038146 3.168677 4.911554 4.969198 5.935639 4.171871 3.397045 6.462702 7.487374 7.916717 8.739299 7.189670 0.000000 3.281090 1.605303 3.028035 5.114492 4.413452 5.109500 3.089221 4.633860 3.196662 4.107852 5.337260 5.786044 7.078336 7.744117 6.873380 2.817548 0.000000 5.729281 3.682709 1.419452 1.411342 2.391343 2.436563 2.412954 2.389179 3.217647 3.874940 3.195959 3.885561 3.776434 4.755190 3.321316 4.150779 3.800765 0.000000 4.810300 3.152376 2.394659 2.399461 1.412927 1.419881 3.177029 3.891374 2.465138 2.401769 3.282637 4.758319 4.879521 5.323689 3.679598 3.607451 3.870327 1.578570 0.000000 6.273882 4.429184 2.395651 2.413668 3.894361 3.209638 1.414806 1.412316 3.323701 4.762960 2.430881 2.388212 3.070181 3.880049 3.244723 5.277909 4.043927 1.579648 2.766971 0.000000 3.326471 2.151183 3.080538 3.868087 2.382485 2.407187 3.221216 4.711545 1.383798 1.385226 3.659296 5.236760 6.073126 6.225771 4.928881 3.088869 3.073304 2.724041 1.562627 3.482070 0.000000 7.132521 5.620794 3.893083 3.174352 4.749858 3.279670 2.400469 2.413721 3.756029 5.303626 1.414660 1.411429 2.453926 2.419415 2.454022 6.572292 5.337619 2.755619 3.505799 1.579179 4.218188 0.000000 8.398223 6.799273 4.695991 3.181891 5.178177 3.626142 3.873742 3.110410 5.018794 6.163129 2.421258 2.400895 1.397274 1.396233 1.399505 7.522710 6.681393 3.443851 4.184139 2.719155 5.247370 1.574320 0.000000 0.4358265 0.1377665 0.1371530 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= 231 231 231 233 233 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 10731 NPrTT= 56426 LenC2= 8584 LenP2D= 26869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.46D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 229 229 230 231 231 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2532.28236792953 -2532.24122200445 0.041145925084 -2532.44523143036 -0.204009425915 -2531.11985666469 1.325374765674 -2532.95568134165 -1.835824676960 -2532.93397392290 0.021707418749 -2532.97382901948 -0.039855096582 -2533.05216697582 -0.078337956342 -2533.05267558613 -0.000508610305 -2533.05299752733 -0.000321941199 -2533.05303310913 -0.000035581805 -2533.05303833780 -0.000005228670 -2533.05309600616 -0.000057668362 -2533.05309599642 0.000000009747 -2533.05309668002 -0.000000683603 -2533.05309732847 -0.000000648453 -2533.05309747678 -0.000000148311 -2533.05309749573 -0.000000018950 -2533.05309749629 -0.000000000553 -2533.05309749644 -0.000000000155 -2533.05309749643 0.000000000007 -2533.05309750 21 2.527972568628e+03 -1.221494854163e+04 4.051090202925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255355. IVT= 203096 IEndB= 203096 NGot= 939524096 MDV= 477803230 LenX= 477803230 LenY= 477742273 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.08263087e-01 1.70342236e-01 6.00076023e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 0.061280886 -0.021938656 0.075093376 0.001339554 0.005097395 0.044658060 0.029161262 -0.020826908 -0.025969170 -0.017446052 0.024552088 -0.025673991 0.021512087 0.024352846 -0.028172137 -0.023969912 0.020792548 0.028703721 0.024691793 -0.029515844 0.018545818 -0.022020877 -0.014556235 -0.034368464 -0.010616745 -0.028460716 0.025395760 0.020137078 0.030293552 0.016031634 0.020240222 0.019251505 0.038669692 -0.020372329 -0.038861860 0.007465090 -0.023197082 -0.023018789 -0.033843178 -0.024664868 0.003881101 0.035527528 0.008476947 0.044147364 -0.001923831 0.069816158 0.124402558 -0.098194477 -0.062577898 -0.147303198 -0.064818687 -0.002935930 -0.000771857 0.004587598 0.001225090 -0.003721862 -0.002635451 -0.002625266 0.004115780 0.000624019 -0.039059008 0.024664958 0.028525467 -0.005329662 -0.002312031 -0.005744578 -0.003065449 0.005736262 -0.002483801 0.147303198 0.037932354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2533.19767941088 -2533.19771201430 -0.000032603415 -2533.19769608570 0.000015928601 -2533.19771255778 -0.000016472088 -2533.19771295887 -0.000000401090 -2533.19771294078 0.000000018091 -2533.19771308985 -0.000000149072 -2533.19771309598 -0.000000006126 -2533.19771309618 -0.000000000196 -2533.19771309618 0.000000000000 -2533.19771310 10 2.524212334001e+03 -1.184246863274e+04 3.868309994938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255355. IVT= 203096 IEndB= 203096 NGot= 939524096 MDV= 477803230 LenX= 477803230 LenY= 477742273 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.736275 -88.359971 -24.396051 -24.391973 -24.377064 -24.376086 -24.375797 -24.374569 -24.372513 -24.370698 -24.369750 -24.369609 -24.369203 -24.367746 -24.367164 -18.860787 -18.860145 -10.227447 -10.194290 -10.193571 -10.190671 -10.186692 -10.184214 -9.213106 -7.952025 -7.040001 -7.025423 -7.024991 -5.972553 -5.969754 -5.968738 -1.266690 -1.264622 -1.251452 -1.239265 -1.228808 -1.218236 -1.206105 -1.188183 -1.186899 -1.182409 -1.181430 -1.178576 -1.175404 -1.054396 -0.972242 -0.840114 -0.810887 -0.775381 -0.766179 -0.724383 -0.693311 -0.676304 -0.642697 -0.624978 -0.606966 -0.605531 -0.600485 -0.598972 -0.589453 -0.582086 -0.575197 -0.568460 -0.559488 -0.553500 -0.547873 -0.543061 -0.486355 -0.477183 -0.476147 -0.472176 -0.468924 -0.464210 -0.457891 -0.452986 -0.452117 -0.448758 -0.445661 -0.441340 -0.438203 -0.435585 -0.434605 -0.431246 -0.430613 -0.426738 -0.425115 -0.422017 -0.418104 -0.416499 -0.412563 -0.409251 -0.405761 -0.402394 -0.391457 -0.375720 -0.333206 -0.329990 -0.323039 -0.319688 -0.304380 -0.298624 -0.237430 -0.170855 -0.125679 -0.121051 -0.104661 -0.089912 -0.080558 -0.058844 -0.041302 -0.029689 -0.015095 -0.002759 0.007319 0.014143 0.021160 0.047423 0.062780 0.066308 0.096976 0.102755 0.106011 0.145708 0.188235 0.203439 0.206542 0.209652 0.224279 0.241229 0.255615 0.262688 0.280442 0.282347 0.300083 0.320922 0.338375 0.359804 0.371318 0.383388 0.400679 0.406141 0.427984 0.437486 0.462180 0.517376 0.541113 0.548624 0.557806 0.574221 0.596439 0.616747 0.622039 0.641991 0.653392 0.654699 0.672669 0.682233 0.687388 0.702875 0.708522 0.717712 0.724149 0.739834 0.747397 0.750841 0.771669 0.795436 0.803014 0.807354 0.815487 0.820647 0.836667 0.844763 0.865765 0.884227 0.905501 0.928314 0.931962 0.958590 0.961802 0.971033 0.981505 0.985485 0.997956 1.007392 1.009977 1.033766 1.050590 1.058085 1.070919 1.077580 1.086428 1.097291 1.113496 1.149444 1.170886 1.182290 1.231644 1.244632 1.289852 1.306489 1.387305 1.715644 1.740203 1.806616 1.826435 1.886807 1.899210 1.943500 1.955121 1.973437 2.014269 2.049485 2.058887 2.088563 4.992921 4.993818 5.047396 5.835474 5.845147 5.881610 7.132536 8.509678 22.067592 22.194300 22.287399 22.353265 22.384085 22.389175 41.317693 41.332976 52.822181 52.834938 52.866041 52.880075 52.889933 52.897884 52.926247 52.936933 52.939344 52.947689 52.954586 52.960406 52.984771 191.343027 217.361214 137.017389 121.098010 37.166191 37.166334 37.166398 37.166206 37.166349 37.166342 37.166406 37.166177 37.166221 37.166225 37.166275 37.166444 37.166224 29.117817 29.117864 15.964935 15.961763 15.961037 15.961085 15.961033 15.960803 21.400522 18.405378 20.480540 20.499678 20.500339 17.466249 17.474110 17.477419 3.234089 3.296636 3.310108 3.401351 3.527380 3.626179 3.865626 3.815630 3.791836 3.893385 3.865659 3.902784 3.931615 2.708718 2.907862 2.340652 2.376859 2.933482 2.545824 2.531582 2.739243 2.572780 2.981475 2.399745 2.553053 2.566880 2.545450 2.557442 2.713360 2.751945 2.797698 2.699741 2.783735 2.863623 2.985691 2.688182 2.312610 2.987205 2.768974 2.964045 2.979478 3.003017 2.929337 3.147383 3.203349 3.171495 3.208235 3.342307 3.206178 3.291626 3.309988 3.303036 3.326356 3.324292 3.354166 3.387194 3.357971 3.435253 3.480557 3.540587 3.434631 3.508926 3.180013 3.128942 2.400591 2.341347 2.406254 2.541452 2.379300 2.455008 3.194730 3.203417 3.195109 3.202964 3.254454 3.319035 3.356751 3.204721 3.453938 3.299505 4.413338 4.319660 3.852452 3.431044 3.860408 3.897166 3.190673 3.562498 3.335657 3.322585 3.351602 2.880162 1.961082 1.878314 1.836164 2.047099 2.115781 2.233705 1.934611 1.926030 1.989696 2.002253 2.273985 2.153132 2.243828 2.206524 2.235636 2.189871 2.310962 2.033012 2.708431 2.309701 2.390678 2.528761 2.678108 2.853060 2.792355 2.726863 2.737797 2.853433 2.916464 2.843292 2.999164 3.193047 3.080555 2.823467 3.143794 3.120738 2.996278 3.063197 3.138804 3.115351 3.184244 3.397060 3.272272 3.207061 3.161066 3.380011 3.377829 3.219849 3.288945 3.359530 3.355221 3.346990 3.300532 3.326924 3.355285 3.394414 3.403596 3.437485 3.446007 3.465725 3.369523 3.404806 3.498039 3.451072 3.623563 3.420254 3.478327 3.570121 3.560685 3.569332 3.640251 3.640359 3.822017 3.858895 3.696982 3.544306 4.803644 3.583268 4.825807 6.251051 6.260231 6.325537 6.397913 6.424127 6.343558 6.588219 6.366877 6.507249 6.503183 6.598507 6.618988 6.507626 13.885138 13.836505 13.829963 16.511241 16.520382 16.533825 29.641792 34.691437 57.420156 57.405837 57.395132 57.383700 57.375857 57.378135 105.857605 105.856928 135.444129 135.443784 135.438366 135.435377 135.438501 135.431163 135.437168 135.427934 135.431094 135.427420 135.428228 135.428062 135.433753 495.150180 561.573442 2.524212334001D+03 PT4051.100S 2017-07-25T20:15:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S F F F F F F F F F F F F F O O C C C C C C 0.039206 0.843710 -0.093521 -0.097966 -0.085172 -0.097062 -0.100090 -0.097027 -0.060110 -0.062449 -0.103503 -0.103188 -0.101838 -0.100952 -0.114650 -0.433364 -0.436907 0.216342 0.276393 0.228174 -0.018605 0.160981 0.341599 0.00000 -24.37609 -24.37580 -24.37457 -24.37251 -24.37070 -24.36975 -24.36961 -24.36920 -24.36775 -24.36716 -18.86079 -18.86014 -10.22745 -10.19429 -10.19357 -10.19067 -10.18669 -10.18421 -9.21311 -7.95203 -7.04000 -7.02542 -7.02499 -5.97255 -5.96975 -5.96874 -1.26669 -1.26462 -1.25145 -1.23927 -1.22881 -1.21824 -1.20610 -1.18818 -1.18690 -1.18241 -1.18143 -1.17858 -1.17540 -1.05440 -0.97224 -0.84011 -0.81089 -0.77538 -0.76618 -0.72438 -0.69331 -0.67630 -0.64270 -0.62498 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F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74391 1.22392 0.97499 1.01238 1.09964 0.92947 1.79325 1.80261 1.78898 0.22942 0.22809 0.22997 0.78431 0.91331 0.72642 0.85612 1.00677 0.77120 0.74115 1.22721 0.97915 1.00521 1.16911 0.62472 1.79668 1.79570 1.79646 0.21039 0.20856 0.21008 0.67996 0.69130 0.67939 0.53650 0.28439 0.47585 1.13105 0.86118 1.03340 0.92351 1.28013 1.35852 1.26086 0.41766 0.44194 0.41511 1.13105 0.86118 1.03383 0.92315 1.29987 1.29392 1.30720 0.42368 0.40505 0.43780 1.13106 0.86117 1.03522 0.92114 1.34976 1.25490 1.29320 0.44581 0.40841 0.40832 1.13106 0.86117 1.03408 0.92336 1.29562 1.30418 1.29744 0.42143 0.43847 0.41449 1.13105 0.86117 1.03376 0.92416 1.29311 1.24651 1.36033 0.41911 0.40233 0.44805 1.13106 0.86117 1.03457 0.92066 1.35993 1.33914 1.20080 0.45146 0.45246 0.36114 1.13106 0.86116 1.03719 0.91348 1.37062 1.28093 1.24709 0.45153 0.39494 0.38666 1.13107 0.86116 1.03766 0.91357 1.31797 1.23605 1.34266 0.42081 0.37203 0.44274 1.13105 0.86119 1.03282 0.92181 1.35950 1.38151 1.16125 0.45377 0.46742 0.35683 1.13106 0.86118 1.03446 0.92076 1.36158 1.14531 1.39278 0.45013 0.33919 0.48096 1.13106 0.86117 1.03669 0.90757 1.35506 1.39848 1.14998 0.45691 0.48302 0.33991 1.13106 0.86117 1.03644 0.90991 1.23682 1.41539 1.25116 0.39096 0.48719 0.39671 1.13105 0.86118 1.03532 0.91156 1.38166 1.11043 1.41193 0.47493 0.31936 0.49019 1.13296 0.85874 0.99713 1.01266 1.12700 1.10774 0.99216 0.42886 0.41262 0.34340 1.13296 0.85875 0.99626 1.01441 1.12900 0.88992 1.20884 0.43613 0.29386 0.45385 1.17471 0.81381 0.79137 0.45092 0.78856 0.81666 0.77074 0.04635 0.00589 0.07653 1.17471 0.81381 0.79100 0.43832 0.81506 0.77248 0.79139 0.02378 0.06953 0.02090 1.17470 0.81381 0.79068 0.44734 0.82409 0.78264 0.77223 0.04388 0.07717 0.00874 1.17484 0.81376 0.78586 0.56133 0.81430 0.72886 0.76969 0.08437 0.05027 0.10664 1.17469 0.81381 0.79294 0.45348 0.86188 0.75614 0.76314 0.06171 0.03882 0.07263 1.17481 0.81395 0.82262 0.27359 0.80638 0.77573 0.72258 0.08221 0.08159 0.07018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S F F F F F F F F F F F F F O O C C C C C C -0.114729 0.888197 -0.123364 -0.116728 -0.108990 -0.121303 -0.119589 -0.112389 -0.074655 -0.075725 -0.127159 -0.117412 -0.119848 -0.116813 -0.127627 -0.413262 -0.413973 0.264465 0.289017 0.264728 0.110078 0.210748 0.376334 0.00000 -6.80869845e-01 3.85832460e-01 3.38808112e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7306 0.9807 0.8612 2.1676 -152.2798 -148.5452 -146.4346 1.4010 2.7921 0.7255 -3.1933 0.5413 2.6519 1.4010 2.7921 0.7255 -240.3996 41.0315 -19.9533 -75.0327 11.4259 -0.0200 -72.1461 10.7839 -6.1281 2.9339 -6769.1774 -1185.0665 -1138.0924 108.6237 -91.9301 158.7220 7.3258 -120.1863 12.1163 -1312.9728 -1322.9680 -384.9201 18.0965 -40.8973 38.8031 0 -2533.1977131 7.216E-9 6.836E-5 -2.3741052,0.4024512,1.9716539,1.0416426,2.0758635,0.5393545 C01 [X(C6Cl1F13O2S1)] -0.6808698 0.3858325 0.3388081 @ -0.000051659 0.000014343 -0.000099396 0.000035571 0.000143242 0.000245565 -0.000044002 -0.000008296 0.000043210 0.000027795 -0.000009108 0.000017988 -0.000019991 -0.000022249 0.000012511 0.000021018 -0.000055580 -0.000043849 -0.000046065 0.000062355 0.000009664 0.000025558 0.000043927 0.000026247 0.000037223 0.000061295 -0.000124982 -0.000062007 -0.000063102 -0.000029675 -0.000011751 0.000008581 -0.000060527 0.000032288 0.000040503 -0.000029509 0.000014399 0.000006803 0.000070017 0.000043833 -0.000007129 -0.000031203 -0.000000066 -0.000062953 0.000000675 0.000070781 0.000022460 -0.000099061 -0.000058075 -0.000153710 -0.000041472 0.000051598 0.000023154 -0.000109004 -0.000006912 0.000106078 0.000020887 0.000012158 -0.000163575 -0.000017997 -0.000000448 -0.000013994 0.000155467 0.000001039 -0.000045252 0.000140233 -0.000072285 0.000072206 -0.000055788 418.56024159999976 AuxInfo=1/0/N:20,18,22,19,23,21,7,8,3,4,11,12,5,6,13,14,15,9,10,16,17,2;1/E:(7,8)(9,10)(11,12)(13,14)(15,16,17)(18,19)(20,21);/CRV:20.1,21.1,22.3;/rA:23Cl0S3FFFFFFFFFFFFFO1O1CCCCCC/rB:;;;;;;;;;;;;;;s2;s2;s3s4;s5s6s18;s7s8s18;s2s9s10s19;s11s12s20;s13s14s15s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000100374 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6ClF13O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 418.56024159999976 0 1 AuxInfo=1/0/N:20,18,22,19,23,21,7,8,3,4,11,12,5,6,13,14,15,9,10,16,17,2;1/E:(7,8)(9,10)(11,12)(13,14)(15,16,17)(18,19)(20,21);/CRV:20.1,21.1,22.3;/rA:23Cl0S3FFFFFFFFFFFFFO1O1CCCCCC/rB:;;;;;;;;;;;;;;s2;s2;s3s4;s5s6s18;s7s8s18;s2s9s10s19;s11s12s20;s13s14s15s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15096.inp" -scrdir="/scratch/" chk=000100374-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 000100374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000342 0.000097 0.040483 0.011081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.208667e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2916.7486879479 246 576 246 101 101 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.56024159999976 AuxInfo=1/0/N:20,18,22,19,23,21,7,8,3,4,11,12,5,6,13,14,15,9,10,16,17,2;1/E:(7,8)(9,10)(11,12)(13,14)(15,16,17)(18,19)(20,21);/CRV:20.1,21.1,22.3;/rA:23Cl0S3FFFFFFFFFFFFFO1O1CCCCCC/rB:;;;;;;;;;;;;;;s2;s2;s3s4;s5s6s18;s7s8s18;s2s9s10s19;s11s12s20;s13s14s15s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400910 0.000000 5.431245 3.101955 0.000000 6.971337 4.896072 2.289150 0.000000 5.097481 3.382495 2.715273 2.685988 0.000000 5.658389 4.397423 3.631769 2.782099 2.285249 0.000000 5.408294 3.796816 2.722358 3.621704 4.387163 3.824463 0.000000 7.312099 5.269386 2.692325 2.723837 4.755958 4.423885 2.283459 0.000000 3.511178 2.839910 3.732737 4.473208 3.631294 2.878337 2.708202 4.647984 0.000000 3.169335 2.818510 4.260731 4.785216 2.693095 2.793552 4.572969 6.018863 2.272271 0.000000 6.481653 5.381266 4.408886 3.829494 4.633764 2.746879 2.758128 3.634751 2.971327 4.524447 0.000000 7.795223 6.388602 4.762411 4.374954 6.036692 4.634654 2.702898 2.721078 4.521532 6.389816 2.285018 0.000000 9.191603 7.342074 4.776416 3.213943 5.685613 4.591783 4.341213 2.802026 5.980193 7.093111 3.652187 2.912132 0.000000 9.273969 7.896690 6.022830 4.558760 6.383524 4.552132 4.804864 4.270566 5.784383 7.042883 2.857795 2.689936 2.268975 0.000000 8.225651 6.665288 4.682830 2.776168 4.442540 2.846082 4.463011 3.853494 4.981985 5.608983 2.785279 3.631554 2.273334 2.264369 0.000000 3.304514 1.605599 3.342262 5.038145 3.168676 4.911554 4.969199 5.935639 4.171871 3.397045 6.462702 7.487374 7.916716 8.739300 7.189670 0.000000 3.281090 1.605303 3.028035 5.114492 4.413451 5.109500 3.089221 4.633860 3.196663 4.107852 5.337260 5.786044 7.078336 7.744117 6.873381 2.817548 0.000000 5.729281 3.682709 1.419452 1.411341 2.391342 2.436562 2.412954 2.389180 3.217647 3.874940 3.195960 3.885561 3.776433 4.755190 3.321316 4.150779 3.800765 0.000000 4.810299 3.152376 2.394659 2.399461 1.412927 1.419882 3.177029 3.891374 2.465138 2.401769 3.282638 4.758319 4.879520 5.323690 3.679599 3.607451 3.870327 1.578569 0.000000 6.273881 4.429184 2.395651 2.413668 3.894361 3.209637 1.414806 1.412316 3.323701 4.762960 2.430881 2.388212 3.070181 3.880049 3.244723 5.277909 4.043927 1.579648 2.766970 0.000000 3.326471 2.151182 3.080538 3.868087 2.382485 2.407187 3.221216 4.711546 1.383798 1.385226 3.659297 5.236760 6.073126 6.225771 4.928881 3.088869 3.073304 2.724041 1.562627 3.482070 0.000000 7.132521 5.620794 3.893083 3.174351 4.749857 3.279669 2.400469 2.413721 3.756029 5.303626 1.414660 1.411429 2.453926 2.419416 2.454022 6.572292 5.337619 2.755618 3.505798 1.579178 4.218188 0.000000 8.398222 6.799272 4.695991 3.181891 5.178177 3.626141 3.873741 3.110410 5.018794 6.163128 2.421257 2.400895 1.397274 1.396233 1.399505 7.522710 6.681392 3.443850 4.184139 2.719155 5.247370 1.574320 0.000000 C6ClF13O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.56024159999976 AuxInfo=1/0/N:20,18,22,19,23,21,7,8,3,4,11,12,5,6,13,14,15,9,10,16,17,2;1/E:(7,8)(9,10)(11,12)(13,14)(15,16,17)(18,19)(20,21);/CRV:20.1,21.1,22.3;/rA:23Cl0S3FFFFFFFFFFFFFO1O1CCCCCC/rB:;;;;;;;;;;;;;;s2;s2;s3s4;s5s6s18;s7s8s18;s2s9s10s19;s11s12s20;s13s14s15s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.4358265 0.1377665 0.1371530 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= 10731 NPrTT= 56426 LenC2= 8584 LenP2D= 26869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.46D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 230 230 231 231 231 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2532.33535001774 -2532.10530846931 0.230041548424 -2529.60119085300 2.504117616311 -2531.09425958515 -1.493068732144 -2532.91618022237 -1.821920637221 -2532.75982551743 0.156354704935 -2533.05741408949 -0.297588572058 -2533.17302785397 -0.115613764476 -2533.16286976408 0.010158089889 -2533.18872841494 -0.025858650858 -2533.19129474065 -0.002566325714 -2533.19530981959 -0.004015078936 -2533.19745939126 -0.002149571679 -2533.19762277227 -0.000163381004 -2533.19763732329 -0.000014551018 -2533.19774297111 -0.000105647821 -2533.19773440475 0.000008566357 -2533.19774419043 -0.000009785677 -2533.19774410070 0.000000089731 -2533.19774442638 -0.000000325679 -2533.19774445637 -0.000000029993 -2533.19774446627 -0.000000009902 -2533.19774446767 -0.000000001402 -2533.19774446785 -0.000000000171 -2533.19774446790 -0.000000000054 -2533.19774447 25 2.524212133926e+03 -1.184246839615e+04 3.868309829811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255747. IVT= 203488 IEndB= 203488 NGot= 939524096 MDV= 477802838 LenX= 477802838 LenY= 477741881 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= 30381 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469059726. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.03D-14 1.39D-09 XBig12= 5.48D+02 1.82D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.03D-14 1.39D-09 XBig12= 5.12D+02 7.84D+00. 69 vectors produced by pass 2 Test12= 2.03D-14 1.39D-09 XBig12= 4.22D+00 6.10D-01. 69 vectors produced by pass 3 Test12= 2.03D-14 1.39D-09 XBig12= 1.73D-02 3.28D-02. 69 vectors produced by pass 4 Test12= 2.03D-14 1.39D-09 XBig12= 1.66D-05 4.14D-04. 32 vectors produced by pass 5 Test12= 2.03D-14 1.39D-09 XBig12= 5.22D-09 7.73D-06. 3 vectors produced by pass 6 Test12= 2.03D-14 1.39D-09 XBig12= 1.34D-12 9.48D-08. 3 vectors produced by pass 7 Test12= 2.03D-14 1.39D-09 XBig12= 9.30D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 383 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.259 6.515 105.818 8.926 0.490 115.942 324.331 -5.232 290.429 53.440 6.826 353.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2026.200S 2017-07-25T20:24:16.000+02:00 -100.73627 -88.35997 -24.39604 -24.39197 -24.37704 -24.37613 -24.37582 -24.37457 -24.37248 -24.37071 -24.36975 -24.36960 -24.36922 -24.36774 -24.36716 -18.86078 -18.86015 -10.22744 -10.19429 -10.19357 -10.19069 -10.18671 -10.18422 -9.21310 -7.95203 -7.04000 -7.02542 -7.02499 -5.97256 -5.96975 -5.96874 -1.26669 -1.26462 -1.25146 -1.23927 -1.22881 -1.21824 -1.20610 -1.18819 -1.18690 -1.18241 -1.18142 -1.17858 -1.17540 -1.05440 -0.97224 -0.84012 -0.81089 -0.77538 -0.76618 -0.72439 -0.69331 -0.67630 -0.64270 -0.62498 -0.60697 -0.60554 -0.60048 -0.59898 -0.58945 -0.58209 -0.57519 -0.56846 -0.55949 -0.55351 -0.54787 -0.54306 -0.48635 -0.47718 -0.47615 -0.47219 -0.46892 -0.46421 -0.45789 -0.45298 -0.45211 -0.44876 -0.44566 -0.44134 -0.43821 -0.43559 -0.43461 -0.43125 -0.43062 -0.42675 -0.42512 -0.42203 -0.41810 -0.41650 -0.41257 -0.40925 -0.40576 -0.40240 -0.39146 -0.37572 -0.33321 -0.32999 -0.32304 -0.31968 -0.30437 -0.29863 -0.23743 -0.17085 -0.12568 -0.12110 -0.10466 -0.08993 -0.08056 -0.05885 -0.04129 -0.02969 -0.01509 -0.00276 0.00732 0.01414 0.02116 0.04741 0.06278 0.06632 0.09696 0.10275 0.10601 0.14570 0.18824 0.20339 0.20652 0.20965 0.22428 0.24108 0.25559 0.26268 0.28041 0.28228 0.30006 0.32094 0.33838 0.35979 0.37128 0.38335 0.40065 0.40609 0.42797 0.43747 0.46220 0.51738 0.54111 0.54864 0.55782 0.57422 0.59644 0.61678 0.62203 0.64200 0.65341 0.65472 0.67265 0.68224 0.68743 0.70289 0.70853 0.71776 0.72414 0.73984 0.74740 0.75087 0.77165 0.79544 0.80302 0.80735 0.81547 0.82066 0.83668 0.84478 0.86576 0.88422 0.90549 0.92830 0.93190 0.95861 0.96177 0.97102 0.98150 0.98552 0.99792 1.00740 1.00999 1.03376 1.05059 1.05807 1.07090 1.07757 1.08641 1.09731 1.11350 1.14944 1.17088 1.18229 1.23164 1.24462 1.28984 1.30649 1.38731 1.71563 1.74014 1.80662 1.82644 1.88678 1.89922 1.94347 1.95507 1.97343 2.01424 2.04944 2.05887 2.08857 4.99289 4.99386 5.04739 5.83546 5.84518 5.88161 7.13252 8.50968 22.06759 22.19430 22.28740 22.35326 22.38408 22.38916 41.31769 41.33298 52.82217 52.83494 52.86605 52.88008 52.88994 52.89789 52.92624 52.93692 52.93935 52.94768 52.95457 52.96039 52.98478 191.34302 217.36122 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S F F F F F F F F F F F F F O O C C C C C C -0.114753 0.888332 -0.123351 -0.116597 -0.108907 -0.121280 -0.119558 -0.112287 -0.074690 -0.075719 -0.127207 -0.117411 -0.119813 -0.116819 -0.127616 -0.413272 -0.414003 0.264628 0.288522 0.264044 0.110275 0.211331 0.376150 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S F F F F F F F F F F F F F O O C C C C C C -0.114753 0.888332 -0.123351 -0.116597 -0.108907 -0.121280 -0.119558 -0.112287 -0.074690 -0.075719 -0.127207 -0.117411 -0.119813 -0.116819 -0.127616 -0.413272 -0.414003 0.264628 0.288522 0.264044 0.110275 0.211331 0.376150 0.00000 6.77878564e-01 3.09799555e-01 -4.14058175e-01 1.51259298e+02 6.51451485e+00 1.05817650e+02 8.92554702e+00 4.89881327e-01 1.15941659e+02 -6.0441 -0.0018 -0.0018 -0.0008 6.6969 7.2875 20.4477 27.7413 32.9290 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2616 27.6772 32.9263 43.2202 60.0062 79.7797 95.6303 107.9400 117.5896 122.4069 129.7274 140.5250 162.4534 171.5718 183.7524 192.4311 213.2273 232.5800 236.2492 247.6582 250.5915 266.9390 276.9830 283.1668 288.4928 296.0673 304.8881 315.2100 330.5041 365.0951 381.4823 400.3455 405.4100 419.0587 442.0709 462.5605 513.5760 540.5984 553.1905 566.4774 584.3904 588.3956 654.5008 753.8270 830.8193 854.3449 897.8179 959.6953 984.4787 988.6633 1002.6095 1019.6917 1031.5209 1044.6130 1047.6162 1075.1208 1082.3556 1109.6318 1113.8496 1133.9040 1147.6269 1160.8279 1191.2538 22.2049 19.3859 17.9366 19.1773 18.8286 18.8972 23.1727 18.9008 19.5833 17.1057 18.3630 17.7042 17.7326 18.3040 18.2908 18.0781 18.2687 20.0746 20.3183 18.5859 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