Gaussian 09 GINC-KIMIK2023 CBGUSER 000182825 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 215.1519095999999 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,2,3,4,6,5,1/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.2,13.1/rA:20SFFFO1N2CC3C3CC3C3C3C3HHHHHH/rB:;;;;;s1;s1;s5s7;s2s3s4s9;s8;s8;s6s11;s6s12;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3088.inp" -scrdir="/scratch/" chk=000182825.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000182825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 19 19 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 6 7 7 7 8 8 9 11 11 12 12 13 14 7 8 10 10 10 9 13 14 9 15 16 11 12 10 13 17 14 18 19 20 1.8151 1.7562 1.3397 1.3397 1.3344 1.1953 1.3559 1.3611 1.4921 1.1124 1.1123 1.3933 1.401 1.5697 1.4085 1.085 1.4028 1.0898 1.0972 1.0973 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 7 13 1 1 1 9 9 15 1 1 11 5 5 7 2 2 2 3 3 4 8 8 13 8 8 14 6 6 11 6 6 12 1 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 14 9 15 16 15 16 16 11 12 12 7 10 10 3 4 9 4 9 9 13 17 17 14 18 18 11 19 19 12 20 20 105.1002 117.9994 103.8345 111.498 111.5025 111.9708 111.9752 106.1975 125.0703 114.6372 120.2925 126.2264 119.4223 114.3513 104.7442 105.0216 113.923 105.0225 113.9229 113.2587 117.8712 122.7478 119.3809 117.9807 121.8279 120.1914 123.0051 116.0982 120.8967 122.8511 115.9511 121.1978 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 8 8 8 7 7 14 14 13 13 1 1 15 15 16 16 1 1 12 12 1 1 11 11 5 5 5 7 7 7 8 8 17 17 8 8 18 18 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 8 8 13 13 14 14 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 9 15 16 11 12 11 19 12 20 5 10 5 10 5 10 13 17 13 17 14 18 14 18 2 3 4 2 3 4 6 19 6 19 6 20 6 20 179.9948 59.2565 -59.2594 0.0351 -179.9691 0.0053 -179.9976 0.0011 -179.9969 -0.0294 179.9703 120.3899 -59.6103 -120.4563 59.5434 179.9973 0.0008 0.0017 -179.9948 -179.9919 0.0106 0.0042 -179.9933 -119.9782 119.93 -0.0247 60.0221 -60.0697 179.9756 -0.0067 179.9963 179.9899 -0.007 -0.0058 179.9921 179.9918 -0.0103 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 99 120 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 20 20 20 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= 5050 NPrTT= 25962 LenC2= 4386 LenP2D= 14594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.77D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00236 0.00869 0.00946 0.01900 0.02044 0.02063 0.02068 0.02085 0.02103 0.02116 0.02200 0.02691 0.06223 0.07285 0.10382 0.10394 0.11173 0.14102 0.15757 0.15960 0.16000 0.16010 0.18327 0.21464 0.22055 0.22879 0.23343 0.24603 0.24988 0.25000 0.25039 0.25099 0.25286 0.27419 0.29671 0.32278 0.32383 0.32972 0.33987 0.33991 0.34517 0.34892 0.36167 0.41035 0.42806 0.45293 0.46005 0.48266 0.50816 0.52660 0.53283 0.57272 1.03501 RFO step: Lambda=-2.24410918D-06. 1 2 3 0.00298073 0.00000405 0.00000000 0.00000529 0.00000458 0.00000458 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.54613 3.46493 2.67959 2.67976 2.62711 2.34769 2.57780 2.58590 2.86198 2.09080 2.09059 2.67388 2.68041 2.96417 2.67408 2.06577 2.66539 2.06894 2.07131 2.07040 1.75217 2.03048 1.92509 1.92568 1.92527 1.90128 1.90223 1.88354 2.19180 2.02688 2.06451 2.21068 2.09637 1.97613 1.86400 1.88604 1.92580 1.88601 1.92553 1.97261 2.06775 2.14297 2.07247 2.07252 2.11720 2.09347 2.16781 2.02288 2.09249 2.16330 2.02308 2.09680 -3.13433 1.04745 -1.03201 -0.00689 3.13487 -0.00006 3.14134 0.00041 -3.14114 -0.00539 3.13649 2.11061 -1.03070 -2.12148 1.02040 -3.14043 0.00083 0.00098 -3.14094 3.14076 -0.00116 -0.00068 3.14059 -2.10862 2.11899 0.00530 1.03271 -1.02287 -3.13655 -0.00064 3.14116 3.14127 -0.00012 -0.00003 3.14151 -3.14130 0.00024 0.00019 -0.00004 0.00007 0.00006 -0.00099 0.00005 -0.00011 -0.00006 -0.00003 0.00000 -0.00002 0.00010 0.00007 0.00007 0.00016 -0.00001 0.00014 0.00000 -0.00002 -0.00002 0.00026 0.00007 -0.00004 0.00006 0.00005 0.00000 -0.00003 -0.00004 0.00006 -0.00003 -0.00003 -0.00029 0.00013 0.00016 -0.00005 -0.00001 -0.00003 0.00000 -0.00005 0.00014 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00006 0.00001 -0.00005 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 -0.00005 0.00007 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00008 -0.00019 0.00000 0.00001 -0.00040 -0.00009 -0.00003 -0.00003 -0.00011 -0.00003 -0.00005 -0.00017 -0.00013 -0.00023 0.00007 0.00004 0.00006 -0.00002 0.00000 -0.00001 -0.00030 0.00011 -0.00015 0.00001 0.00000 0.00012 0.00015 -0.00011 -0.00026 -0.00001 0.00027 -0.00021 -0.00005 0.00033 -0.00020 -0.00005 0.00000 -0.00006 0.00004 0.00024 -0.00012 0.00001 0.00011 -0.00015 0.00011 0.00004 -0.00007 -0.00003 0.00010 -0.00004 -0.00004 0.00008 0.00019 0.00013 0.00027 -0.00011 -0.00016 0.00001 -0.00007 0.00003 -0.00002 -0.00012 -0.00001 -0.00013 -0.00001 -0.00012 0.00000 0.00001 0.00000 0.00006 0.00005 0.00002 0.00002 -0.00003 -0.00003 -0.00014 0.00008 -0.00004 -0.00024 -0.00002 -0.00014 -0.00006 0.00002 -0.00004 0.00004 -0.00002 0.00003 -0.00002 0.00004 0.00075 0.00017 0.00026 0.00024 -0.00177 0.00011 -0.00021 -0.00014 -0.00013 0.00001 -0.00004 0.00030 0.00019 0.00006 0.00034 -0.00011 0.00028 -0.00001 -0.00005 -0.00005 0.00154 0.00018 -0.00017 0.00046 0.00035 -0.00001 -0.00031 -0.00034 0.00043 -0.00027 -0.00016 -0.00110 0.00050 0.00060 -0.00057 0.00020 -0.00028 0.00021 -0.00041 0.00079 0.00008 0.00014 -0.00022 -0.00001 -0.00002 0.00004 -0.00011 -0.00022 0.00033 0.00002 -0.00024 0.00022 -0.00164 -0.00181 -0.00190 -0.00212 -0.00179 -0.00017 0.00050 -0.00021 0.00033 -0.00094 -0.00135 -0.00049 -0.00090 -0.00107 -0.00148 -0.00006 -0.00008 -0.00040 -0.00041 -0.00025 -0.00031 0.00005 0.00000 0.00111 0.00223 0.00170 0.00149 0.00260 0.00208 0.00047 -0.00022 0.00049 -0.00020 0.00027 -0.00030 0.00032 -0.00024 0.00083 -0.00002 0.00027 0.00025 -0.00217 0.00003 -0.00024 -0.00017 -0.00024 -0.00002 -0.00009 0.00014 0.00006 -0.00017 0.00040 -0.00007 0.00035 -0.00003 -0.00004 -0.00005 0.00124 0.00029 -0.00031 0.00046 0.00035 0.00011 -0.00016 -0.00045 0.00017 -0.00027 0.00011 -0.00133 0.00042 0.00091 -0.00077 0.00014 -0.00028 0.00015 -0.00036 0.00102 -0.00004 0.00015 -0.00012 -0.00017 0.00009 0.00008 -0.00018 -0.00026 0.00044 -0.00002 -0.00028 0.00030 -0.00145 -0.00168 -0.00163 -0.00223 -0.00195 -0.00016 0.00043 -0.00018 0.00030 -0.00106 -0.00136 -0.00062 -0.00092 -0.00119 -0.00149 -0.00005 -0.00008 -0.00033 -0.00036 -0.00023 -0.00029 0.00003 -0.00003 0.00097 0.00231 0.00166 0.00125 0.00258 0.00194 0.00042 -0.00019 0.00045 -0.00016 0.00024 -0.00026 0.00030 -0.00020 3.54696 3.46491 2.67985 2.68001 2.62494 2.34772 2.57756 2.58573 2.86175 2.09078 2.09051 2.67402 2.68047 2.96399 2.67448 2.06570 2.66574 2.06891 2.07126 2.07034 1.75341 2.03077 1.92477 1.92614 1.92561 1.90139 1.90207 1.88309 2.19196 2.02661 2.06462 2.20935 2.09679 1.97704 1.86323 1.88619 1.92553 1.88617 1.92516 1.97364 2.06771 2.14312 2.07235 2.07235 2.11728 2.09355 2.16764 2.02262 2.09293 2.16329 2.02280 2.09710 -3.13578 1.04577 -1.03365 -0.00912 3.13292 -0.00022 -3.14142 0.00023 -3.14083 -0.00645 3.13513 2.10999 -1.03162 -2.12266 1.01891 -3.14048 0.00075 0.00065 -3.14130 3.14053 -0.00146 -0.00065 3.14055 -2.10765 2.12129 0.00696 1.03396 -1.02028 -3.13461 -0.00022 3.14096 -3.14147 -0.00028 0.00021 3.14124 -3.14100 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000990 0.000125 0.008398 0.002980 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.009417e-06 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 1 1 2 3 4 5 6 6 7 7 7 8 8 9 11 11 12 12 13 14 7 8 10 10 10 9 13 14 9 15 16 11 12 10 13 17 14 18 19 20 1.8765 1.8336 1.418 1.4181 1.3902 1.2423 1.3641 1.3684 1.5145 1.1064 1.1063 1.415 1.4184 1.5686 1.4151 1.0932 1.4105 1.0948 1.0961 1.0956 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.001|-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 = 0.0001|-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 = 0.0 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 7 13 1 1 1 9 9 15 1 1 11 5 5 7 2 2 2 3 3 4 8 8 13 8 8 14 6 6 11 6 6 12 1 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 14 9 15 16 15 16 16 11 12 12 7 10 10 3 4 9 4 9 9 13 17 17 14 18 18 11 19 19 12 20 20 100.3921 116.3381 110.2993 110.3335 110.3097 108.9355 108.9896 107.9187 125.5806 116.1317 118.2877 126.6627 120.1134 113.2239 106.7992 108.0622 110.3403 108.0606 110.3246 113.0224 118.4732 122.7833 118.7435 118.7464 121.3066 119.947 124.2066 115.9026 119.8908 123.9481 115.914 120.1379 -DE/DX = 0.0003|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 7 7 14 14 13 13 1 1 15 15 16 16 1 1 12 12 1 1 11 11 5 5 5 7 7 7 8 8 17 17 8 8 18 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 7 7 7 8 8 13 13 14 14 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 9 15 16 11 12 11 19 12 20 5 10 5 10 5 10 13 17 13 17 14 18 14 18 2 3 4 2 3 4 6 19 6 19 6 20 6 -179.5839 60.0145 -59.1301 -0.395 179.615 -0.0036 -180.0147 0.0233 -179.9738 -0.3087 179.7074 120.929 -59.0549 -121.5516 58.4645 -179.9335 0.0476 0.0564 -179.9626 179.9521 -0.0667 -0.0387 179.9425 -120.8151 121.409 0.3037 59.17 -58.6059 -179.7112 -0.0366 179.975 -180.0184 -0.0068 -0.0019 179.995 -179.9834 -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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 0 215.1519095999999 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,2,3,4,6,5,1/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.2,13.1/rA:20SFFFO1N2CC3C3CC3C3C3C3HHHHHH/rB:;;;;;s1;s1;s5s7;s2s3s4s9;s8;s8;s6s11;s6s12;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.654669 0.000000 4.654443 2.122134 0.000000 5.029824 2.121891 2.121897 0.000000 2.750857 3.338929 3.338644 2.690155 0.000000 4.551704 8.094786 8.095123 9.151051 7.262655 0.000000 1.815113 3.021098 3.021490 3.746764 2.400607 5.404675 0.000000 1.756203 5.737685 5.737795 6.507738 4.467382 2.800054 2.835442 0.000000 2.610783 2.442207 2.442200 2.428773 1.195256 6.802449 1.492092 4.098883 0.000000 4.100502 1.339748 1.339740 1.334446 2.394964 7.947738 2.573265 5.402082 1.569682 0.000000 2.799571 5.703403 5.703696 6.815170 5.221644 2.429607 3.090847 1.393334 4.558302 5.569406 0.000000 2.664288 7.039763 7.039862 7.671647 5.380611 2.427364 4.131534 1.401002 5.243013 6.653454 2.423527 0.000000 4.069968 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0.00185 0.00235 -0.00042 0.00225 0.00170 0.00051 0.00016 0.00000 -0.00066 0.00000 0.00050 0.00066 -0.00315 -0.00028 0.01043 -0.00679 0.00147 -0.00155 -0.00458 0.00206 0.00001 -0.00673 0.01105 0.00503 -0.02297 0.00002 -0.02034 -0.01333 -0.08376 0.00727 -0.00002 0.00148 -0.08951 -0.00026 -0.01701 0.00000 -0.00002 0.00128 0.00000 -0.13245 -0.02605 -0.00004 -0.00963 0.00002 0.00002 0.15298 -0.00001 -0.00004 0.00003 -0.02839 0.09901 -0.00893 -0.00245 0.16766 -0.00028 0.24987 0.07877 -0.54015 0.47863 -0.71735 -0.06778 -0.00066 0.35438 0.50255 -0.36826 0.90830 -0.14958 -0.00049 -0.30156 -0.00032 0.06397 1.09630 -0.00335 0.04057 0.00016 -0.48769 -0.00316 -1.84974 -0.67334 0.00040 1.09389 -0.51309 0.05162 -0.00031 0.54421 -0.00045 -0.01140 0.99914 0.40241 2.16091 0.51805 -0.75528 -0.00024 1.41326 -1.85512 -0.21500 -0.96379 0.00039 0.59600 0.03009 -0.00113 -0.44662 -0.81465 -0.00025 -0.24530 -0.15895 0.05094 0.53940 0.03428 -1.82943 -0.16984 -0.56001 -0.32098 -0.00085 0.36454 0.65842 0.28338 -0.74629 0.00028 -0.02831 1.34333 2.62065 0.29625 0.62107 -0.86775 0.46826 -2.40589 -2.12411 -0.04054 -0.00001 -0.03304 0.00811 -0.00006 -0.02820 -0.07894 -0.12982 -0.06434 -0.09741 -0.02229 -0.08013 0.07880 0.01482 -0.06622 0.01105 -0.12902 -0.00033 0.00000 -0.00163 -0.00085 -0.02665 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74105 1.22733 0.97801 1.00699 1.08583 0.85972 1.78925 1.80788 1.79956 0.21154 0.20908 0.21041 0.59309 0.82575 0.72022 0.24966 0.79945 0.56900 1.13096 0.86128 1.02950 0.89499 1.41434 1.12862 1.40222 0.49620 0.28714 0.48576 1.13096 0.86128 1.02950 0.89499 1.41577 1.37305 1.15637 0.49679 0.46286 0.30941 1.13096 0.86125 1.03192 0.88955 1.15848 1.40146 1.38502 0.31362 0.47984 0.45859 1.13253 0.85908 0.98715 0.84486 1.35420 0.96128 1.06771 0.38467 0.27687 0.20359 1.15976 0.83037 0.89165 0.72956 1.14926 0.85633 0.92236 0.25076 0.20661 0.00752 1.17415 0.81419 0.71526 0.81410 0.85140 0.95260 0.92326 0.09181 0.26915 0.18474 1.17436 0.81403 0.75869 0.54573 0.88243 0.82654 0.91438 -0.03063 0.18360 0.00351 1.17451 0.81385 0.79415 0.33280 0.92690 0.74225 0.83981 0.07571 0.11010 0.05918 1.17465 0.81375 0.82763 0.25515 0.85500 0.73437 0.78626 0.09530 0.07414 0.08377 1.17430 0.81409 0.74980 0.50692 0.93776 0.82305 0.88871 0.01565 0.18995 0.05703 1.17433 0.81409 0.75321 0.51436 0.91011 0.82095 0.90840 -0.07232 0.21685 0.18890 1.17443 0.81414 0.76779 0.50764 0.89221 0.79123 0.89922 0.14185 0.19879 0.15986 1.17444 0.81419 0.77099 0.48058 0.94988 0.77669 0.85418 0.16337 0.19303 0.13608 0.49484 0.19002 0.49486 0.19004 0.52001 0.24147 0.51320 0.23497 0.51532 0.24116 0.51475 0.23747 -0.2473 -0.5484 0.9886 1.1573 -111.2642 -87.5588 -85.8612 -3.8493 6.1122 -1.1890 -16.3694 7.3359 9.0335 -3.8493 6.1122 -1.1890 69.3504 -4.1281 42.5625 8.9577 16.8105 -16.0885 -16.3465 -4.0256 15.0242 17.8456 -5358.8339 -277.7108 -549.0428 -87.0262 34.0470 30.2740 105.7566 -122.3602 89.2232 -832.7835 -828.6781 -133.0727 5.5487 -46.0307 -6.4766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.1519095999999 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,2,3,4,6,5,1/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.2,13.1/rA:20SFFFO1N2CC3C3CC3C3C3C3HHHHHH/rB:;;;;;s1;s1;s5s7;s2s3s4s9;s8;s8;s6s11;s6s12;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.716713 0.000000 4.709002 2.276815 0.000000 5.257569 2.272821 2.272873 0.000000 3.005887 3.405058 3.408643 2.743229 0.000000 4.688515 7.855770 7.835957 9.210116 7.563440 0.000000 1.876531 2.979350 2.973859 3.804838 2.466586 5.436411 0.000000 1.833560 5.626473 5.611731 6.638194 4.734768 2.858856 2.850371 0.000000 2.790517 2.453019 2.452861 2.469561 1.242344 6.922124 1.514497 4.226241 0.000000 4.242653 1.417976 1.418070 1.390205 2.441148 7.889266 2.574416 5.422080 1.568569 0.000000 2.895366 5.435124 5.420654 6.786170 5.390430 2.456332 3.074926 1.414955 4.587875 5.446869 0.000000 2.768529 6.994544 6.976501 7.916235 5.772702 2.453080 4.189403 1.418411 5.460318 6.759549 2.432325 0.000000 4.176603 6.687978 6.670807 8.152922 6.799285 1.364114 4.484753 2.431798 5.998954 6.793839 1.415063 2.761771 0.000000 4.092121 7.949873 7.929621 9.070966 7.089879 1.368399 5.274772 2.434262 6.657691 7.836818 2.767313 1.410465 2.321566 0.000000 2.487646 2.635268 3.314670 4.086097 3.162345 5.321584 1.106402 3.029145 2.146003 2.798562 2.946335 4.389566 4.273871 5.325251 0.000000 2.487245 3.315729 2.624744 4.080903 3.165977 5.309588 1.106295 3.020513 2.146620 2.794613 2.937656 4.378758 4.263567 5.312943 1.789186 0.000000 3.126519 4.572111 4.561638 6.059243 5.069632 3.418359 2.612138 2.207293 4.084683 4.680954 1.093161 3.446419 2.164526 3.858265 2.331183 2.326496 0.000000 2.883821 7.452153 7.434231 8.139823 5.750322 3.427397 4.605435 2.196452 5.674202 7.103801 3.438416 1.094834 3.855593 2.174816 4.932553 4.922309 4.380019 0.000000 5.070612 6.904739 6.888607 8.524453 7.477301 2.090105 5.059172 3.429554 6.556043 7.138268 2.179386 3.857581 1.096087 3.301073 4.725403 4.716251 2.487000 4.950962 0.000000 4.945837 8.994738 8.973072 10.055786 7.948736 2.093623 6.282391 3.432908 7.614914 8.854913 3.862619 2.177503 3.299908 1.095606 6.362839 6.349905 4.952850 2.507091 4.174922 0.000000 1.5283488 0.2424322 0.2184422 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= 155 155 155 155 155 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5050 NPrTT= 25962 LenC2= 4369 LenP2D= 14499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.84D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1134.78489354498 -1134.30488219042 0.480011354563 -1134.65085205700 -0.345969866588 -1132.70713949581 1.943712561193 -1135.00100708446 -2.293867588654 -1135.02723466631 -0.026227581848 -1135.05024022185 -0.023005555535 -1135.05214888823 -0.001908666383 -1135.05235654760 -0.000207659370 -1135.05238173068 -0.000025183077 -1135.05238336317 -0.000001632493 -1135.05246683167 -0.000083468498 -1135.05246654351 0.000000288160 -1135.05246699510 -0.000000451591 -1135.05246708605 -0.000000090949 -1135.05246710773 -0.000000021678 -1135.05246710842 -0.000000000690 -1135.05246710847 -0.000000000049 -1135.05246710847 0.000000000000 -1135.05246711 19 1.131946609791e+03 -4.613862288918e+03 1.379398783229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.73143330e-02 -2.15775673e-01 3.88935468e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 9 9 9 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.004134651 0.016587710 -0.030048215 -0.014582583 -0.072439323 0.001599219 -0.016961843 0.037107117 0.061546275 0.049666059 0.022238781 -0.038595862 0.015411947 0.036522640 -0.065958234 -0.012652122 -0.002524863 0.004045282 -0.009089993 -0.009918088 0.017713359 0.000059724 -0.001200656 0.002195402 0.006849120 -0.036205636 0.066334239 -0.014699115 0.011874173 -0.022274018 -0.007058933 -0.006295965 0.011249047 -0.013398468 0.002608633 -0.005263598 -0.000772681 -0.001439497 0.002557043 -0.002802794 0.000769831 -0.001514633 0.004254896 0.002629041 -0.001330416 0.004270176 -0.000145629 -0.002811300 0.004320077 -0.001946972 0.003671976 0.001218199 0.001549119 -0.002758264 0.000501370 0.000352186 -0.000630047 0.001332315 -0.000122601 0.000272746 0.072439323 0.022483792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1135.07802807109 -1135.08022272312 -0.002194652031 -1135.08015289562 0.000069827501 -1135.08025265312 -0.000099757498 -1135.08025542923 -0.000002776118 -1135.08025747471 -0.000002045480 -1135.08028353346 -0.000026058747 -1135.08028357666 -0.000000043201 -1135.08028352757 0.000000049088 -1135.08028373403 -0.000000206458 -1135.08028373690 -0.000000002864 -1135.08028373702 -0.000000000126 -1135.08028373708 -0.000000000058 -1135.08028373709 -0.000000000007 -1135.08028374 14 1.130800742318e+03 -4.572178891052e+03 1.359335696603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -88.132110 -24.341401 -24.341255 -24.341236 -18.836965 -14.012069 -10.186612 -10.070283 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-0.29698 1.11561 0.01445 0.30531 0.00606 0.32880 -1.61616 -0.23803 0.39102 -0.00791 -1.06625 -0.74463 -0.46201 -0.07832 0.62325 -0.21777 0.00677 -0.10183 0.39971 1.82396 1.58314 0.77263 -1.38500 -0.04895 -1.35090 -1.37087 -1.10630 0.00495 0.60364 0.12223 -0.00158 -0.90230 -0.50315 0.00240 -0.24921 -0.04994 -0.66583 -0.35803 -0.22374 -1.54050 -0.61757 -0.54287 0.01254 -0.35275 -0.54720 0.06980 0.18145 -0.91834 -0.00280 -0.29077 2.01636 -0.53328 2.12345 0.28781 -0.59937 -0.28905 2.58570 -2.09869 0.07301 0.00006 0.02055 -0.01701 0.00041 -0.02216 -0.07697 -0.09039 -0.07622 -0.09537 -0.02424 -0.07921 0.07733 0.01648 -0.06618 0.01450 -0.12702 0.00300 -0.00002 0.00159 0.00036 -0.01894 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74109 1.22727 0.97878 1.00672 1.09012 0.87903 1.78794 1.80786 1.79838 0.21210 0.20935 0.21088 0.57045 0.82143 0.70011 0.27763 0.81870 0.58202 1.13105 0.86122 1.03236 0.91308 1.40893 1.09240 1.40239 0.50335 0.31977 0.49544 1.13105 0.86122 1.03235 0.91306 1.40556 1.35135 1.14685 0.50159 0.47035 0.34675 1.13104 0.86119 1.03571 0.90537 1.11505 1.39907 1.39358 0.31732 0.48590 0.47686 1.13262 0.85902 0.99019 0.86730 1.33654 0.95170 1.05527 0.38673 0.29358 0.23485 1.15981 0.83030 0.89547 0.74624 1.12583 0.85522 0.92815 0.22357 0.21206 0.03094 1.17422 0.81420 0.71346 0.82328 0.83581 0.94819 0.90748 0.08773 0.25122 0.19861 1.17448 0.81406 0.75497 0.57554 0.85861 0.81122 0.89332 -0.01536 0.18523 0.00460 1.17461 0.81384 0.79509 0.36042 0.91427 0.72520 0.82211 0.05358 0.12521 0.05499 1.17491 0.81369 0.82150 0.32948 0.78689 0.70956 0.78036 0.08210 0.07136 0.08100 1.17434 0.81411 0.75057 0.52556 0.93569 0.81546 0.87953 0.02732 0.18766 0.03876 1.17436 0.81411 0.75379 0.52334 0.89985 0.81676 0.90647 -0.08955 0.22187 0.19670 1.17444 0.81414 0.76811 0.51117 0.88139 0.79214 0.90308 0.13732 0.20153 0.16287 1.17445 0.81419 0.77196 0.48147 0.95117 0.77491 0.84861 0.16492 0.19404 0.13333 0.49741 0.19076 0.49745 0.19052 0.51640 0.24659 0.51122 0.24197 0.51553 0.24021 0.51514 0.23735 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S F F F O N C C C C C C C C H H H H H H 0.280143 -0.159998 -0.160121 -0.121075 -0.107798 -0.007595 -0.754217 -0.056669 0.160681 0.349155 -0.149000 -0.217715 -0.346176 -0.309060 0.311824 0.312029 0.237002 0.246811 0.244263 0.247518 0.00000 -1.73170528e-01 -1.42891350e-01 2.43798691e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4402 -0.3632 0.6197 0.8424 -108.9318 -88.4395 -87.1924 -4.4519 7.3396 -0.8874 -14.0772 6.4151 7.6622 -4.4519 7.3396 -0.8874 61.5569 -4.4112 43.8450 8.7863 18.4971 -19.8573 -16.5283 -4.0772 15.3384 17.7099 -5255.5981 -305.6358 -623.2852 -100.5577 63.1858 37.9851 122.1042 -134.3412 102.8098 -840.6263 -852.9412 -149.2849 18.3530 -49.9388 -6.0849 0 -1135.0802837 7.0E-9 2.207E-4 -10.4660873,4.7694407,5.6966466,-3.3098963,5.4567875,-0.659768 C01 [X(C8H6F3N1O1S1)] -0.1731705 -0.1428914 0.2437987 @ -0.000162397 0.000021557 -0.000055060 -0.000046418 -0.000054909 0.000059107 -0.000060685 -0.000014532 0.000068184 -0.000919605 -0.000195244 0.000317588 -0.000154443 0.000042132 -0.000095762 0.000116525 0.000007941 -0.000017894 0.000054790 0.000080402 -0.000114051 0.000102365 0.000062592 -0.000085043 0.000062620 -0.000145485 0.000247968 0.001143767 0.000305250 -0.000437119 0.000110533 -0.000012454 -0.000000802 0.000067040 0.000059699 -0.000115120 -0.000200069 -0.000013811 0.000075916 -0.000130188 -0.000069660 0.000061936 0.000026377 0.000006702 0.000062751 0.000045404 -0.000057595 0.000016975 -0.000013078 -0.000005099 -0.000001125 0.000006347 -0.000003386 -0.000001262 -0.000043681 0.000005353 -0.000023672 -0.000005202 -0.000019455 0.000036484 215.1519095999999 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,2,3,4,6,5,1/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.2,13.1/rA:20SFFFO1N2CC3C3CC3C3C3C3HHHHHH/rB:;;;;;s1;s1;s5s7;s2s3s4s9;s8;s8;s6s11;s6s12;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000182825 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H6F3NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.1519095999999 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,2,3,4,6,5,1/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.2,13.1/rA:20SFFFO1N2CC3C3CC3C3C3C3HHHHHH/rB:;;;;;s1;s1;s5s7;s2s3s4s9;s8;s8;s6s11;s6s12;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3517.inp" -scrdir="/scratch/" chk=000182825-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 000182825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 19 19 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001230 0.000231 0.021404 0.008258 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.951189e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 946.9621391671 160 372 160 56 56 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.1519095999999 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,2,3,4,6,5,1/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.2,13.1/rA:20SFFFO1N2CC3C3CC3C3C3C3HHHHHH/rB:;;;;;s1;s1;s5s7;s2s3s4s9;s8;s8;s6s11;s6s12;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.716714 0.000000 4.709002 2.276815 0.000000 5.257569 2.272821 2.272873 0.000000 3.005888 3.405058 3.408643 2.743230 0.000000 4.688515 7.855771 7.835957 9.210117 7.563441 0.000000 1.876531 2.979351 2.973859 3.804838 2.466587 5.436411 0.000000 1.833561 5.626473 5.611730 6.638194 4.734768 2.858856 2.850370 0.000000 2.790517 2.453019 2.452861 2.469561 1.242344 6.922124 1.514497 4.226241 0.000000 4.242653 1.417977 1.418070 1.390205 2.441148 7.889267 2.574416 5.422079 1.568568 0.000000 2.895367 5.435125 5.420654 6.786171 5.390431 2.456332 3.074926 1.414955 4.587876 5.446870 0.000000 2.768529 6.994544 6.976501 7.916235 5.772703 2.453080 4.189402 1.418411 5.460318 6.759549 2.432325 0.000000 4.176604 6.687979 6.670807 8.152922 6.799285 1.364114 4.484753 2.431798 5.998954 6.793840 1.415063 2.761771 0.000000 4.092121 7.949874 7.929621 9.070966 7.089879 1.368400 5.274772 2.434263 6.657691 7.836818 2.767313 1.410465 2.321565 0.000000 2.487647 2.635268 3.314669 4.086097 3.162345 5.321585 1.106402 3.029145 2.146002 2.798562 2.946336 4.389566 4.273872 5.325252 0.000000 2.487245 3.315729 2.624743 4.080902 3.165976 5.309588 1.106295 3.020513 2.146620 2.794613 2.937656 4.378758 4.263568 5.312943 1.789186 0.000000 3.126519 4.572111 4.561638 6.059242 5.069632 3.418359 2.612138 2.207292 4.084682 4.680954 1.093161 3.446419 2.164526 3.858265 2.331183 2.326496 0.000000 2.883821 7.452153 7.434231 8.139824 5.750322 3.427398 4.605435 2.196453 5.674203 7.103801 3.438416 1.094835 3.855592 2.174816 4.932553 4.922309 4.380019 0.000000 5.070612 6.904739 6.888607 8.524453 7.477301 2.090105 5.059172 3.429554 6.556044 7.138268 2.179386 3.857581 1.096088 3.301074 4.725404 4.716252 2.487001 4.950962 0.000000 4.945838 8.994739 8.973072 10.055787 7.948736 2.093624 6.282391 3.432909 7.614914 8.854913 3.862618 2.177503 3.299907 1.095606 6.362839 6.349905 4.952850 2.507091 4.174923 0.000000 C8H6F3NOS 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 0 215.1519095999999 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,2,3,4,6,5,1/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.2,13.1/rA:20SFFFO1N2CC3C3CC3C3C3C3HHHHHH/rB:;;;;;s1;s1;s5s7;s2s3s4s9;s8;s8;s6s11;s6s12;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 1.5283486 0.2424322 0.2184421 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= 5050 NPrTT= 25962 LenC2= 4369 LenP2D= 14499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.84D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1134.79905911938 -1134.18773342335 0.611325696025 -1134.77893697968 -0.591203556333 -1132.81351657512 1.965420404564 -1135.02467158266 -2.211155007537 -1135.04797533589 -0.023303753235 -1135.07822113718 -0.030245801283 -1135.07993417127 -0.001713034093 -1135.08029140553 -0.000357234266 -1135.08031139099 -0.000019985458 -1135.08031590479 -0.000004513797 -1135.08025467564 0.000061229152 -1135.08025447802 0.000000197617 -1135.08025485551 -0.000000377494 -1135.08025501875 -0.000000163239 -1135.08025504550 -0.000000026748 -1135.08025504648 -0.000000000983 -1135.08025504656 -0.000000000075 -1135.08025504656 0.000000000001 -1135.08025504656 -0.000000000005 -1135.08025505 20 1.130800857587e+03 -4.572179053911e+03 1.359335802110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 939524096 MDV= 856472887 LenX= 856472887 LenY= 856446846 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= 12880 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046433. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.24D-15 1.59D-09 XBig12= 3.00D+02 1.06D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.24D-15 1.59D-09 XBig12= 9.93D+01 2.19D+00. 60 vectors produced by pass 2 Test12= 9.24D-15 1.59D-09 XBig12= 6.67D-01 9.92D-02. 60 vectors produced by pass 3 Test12= 9.24D-15 1.59D-09 XBig12= 9.33D-04 5.42D-03. 54 vectors produced by pass 4 Test12= 9.24D-15 1.59D-09 XBig12= 3.04D-07 8.52D-05. 18 vectors produced by pass 5 Test12= 9.24D-15 1.59D-09 XBig12= 2.74D-11 7.29D-07. 3 vectors produced by pass 6 Test12= 9.24D-15 1.59D-09 XBig12= 8.73D-15 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 315 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.895 -9.809 115.941 -0.283 -0.186 55.086 281.762 -29.659 260.789 -0.730 -0.505 88.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT694.500S 2017-10-16T15:36:11.000+02:00 -88.13211 -24.34139 -24.34125 -24.34123 -18.83696 -14.01207 -10.18661 -10.07028 -9.98742 -9.97885 -9.95559 -9.95412 -9.94079 -9.93792 -7.73292 -5.75657 -5.75113 -5.74167 -1.22785 -1.15296 -1.14860 -1.03626 -0.88090 -0.79964 -0.76096 -0.71368 -0.71224 -0.65892 -0.59774 -0.58801 -0.56420 -0.55416 -0.55011 -0.51154 -0.47884 -0.47142 -0.45871 -0.44149 -0.43637 -0.42407 -0.42229 -0.40569 -0.40357 -0.39888 -0.39760 -0.38646 -0.37974 -0.37741 -0.37514 -0.34693 -0.32527 -0.30300 -0.27709 -0.25997 -0.22648 -0.21680 -0.14749 -0.07593 -0.06920 -0.04486 -0.01533 0.00737 0.02852 0.03195 0.05884 0.06272 0.09112 0.10286 0.12742 0.13281 0.13712 0.13736 0.15639 0.18002 0.18455 0.20197 0.21198 0.23490 0.24043 0.24841 0.25797 0.26871 0.26907 0.29962 0.31123 0.31535 0.32909 0.33014 0.33912 0.34931 0.35889 0.36225 0.39372 0.39567 0.40332 0.41535 0.41881 0.43538 0.45315 0.47426 0.50345 0.50560 0.56779 0.57231 0.59294 0.59537 0.60913 0.61564 0.64852 0.66187 0.67065 0.70334 0.70647 0.73704 0.75755 0.80438 0.83048 0.83563 0.85027 0.85387 0.89028 0.90951 0.91863 0.92527 0.95136 0.97121 0.98828 1.00584 1.04460 1.08660 1.11949 1.12628 1.12778 1.18019 1.23181 1.28075 1.30770 1.45497 1.56360 1.74107 1.84706 2.12003 5.08966 5.11488 5.25393 7.42470 22.24224 22.28492 22.41368 22.48146 22.54270 22.55760 22.64157 22.68845 31.49512 41.44714 52.86285 52.90747 53.00943 191.68299 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 S F F F O N C C C C C C C C H H H H H H 0.279901 -0.159985 -0.160104 -0.121060 -0.107790 -0.007620 -0.754050 -0.056378 0.160689 0.349074 -0.149204 -0.217699 -0.346140 -0.309034 0.311780 0.311986 0.237028 0.246812 0.244254 0.247541 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 S F F F O N C C C C C C C C 0.279901 -0.159985 -0.160104 -0.121060 -0.107790 -0.007620 -0.130285 -0.056378 0.160689 0.349074 0.087823 0.029112 -0.101886 -0.061493 0.00000 1.47446789e-01 -2.97019590e-01 5.96305179e-03 1.65894771e+02 -9.80882297e+00 1.15940847e+02 -2.83201564e-01 -1.86176538e-01 5.50862484e+01 -10.5883 -9.1894 -7.8394 0.0007 0.0011 0.0011 7.6550 21.9824 51.0012 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 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