Gaussian 09 GINC-KIMIK2073 CBGUSER 000136197 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 169.08350959999996 0 1 AuxInfo=1/0/N:12,10,8,9,6,7,11,1,2,3,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19FFFNNC3C3C3C3C3CC3HHHHHHH/rB:;;;;;s4s6;s6;s5s8;s7;s1s2s3s6;s9s10;s8;s10;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10840.inp" -scrdir="/scratch/" chk=000136197.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 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 1.0078250 1 1 1 2 2 0 0 0 0 0 0 0 1 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 12 11 11 11 7 16 17 9 18 19 7 8 11 10 9 13 12 12 14 15 1.3648 1.3648 1.3638 1.4123 1.0108 1.0115 1.4103 1.0113 1.0113 1.3949 1.3949 1.4942 1.3948 1.3949 1.0874 1.3949 1.3949 1.087 1.087 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 7 7 16 9 9 18 7 7 8 4 4 6 6 6 9 5 5 8 7 7 12 1 1 1 2 2 3 9 9 10 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 16 17 17 18 19 19 8 11 11 6 10 10 9 13 13 8 12 12 12 14 14 2 3 6 3 6 6 10 15 15 120.6818 119.7685 119.5496 120.0303 120.0612 119.9084 119.9976 121.0865 118.9157 120.7698 119.2311 119.9991 120.0045 120.5509 119.4447 120.002 120.0041 119.9939 120.0032 120.7533 119.2435 105.2243 105.6726 113.5176 105.6823 113.489 112.5205 120.0017 120.6899 119.3085 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 16 16 17 17 18 18 19 19 8 8 11 11 7 7 11 11 7 7 7 8 8 8 4 4 6 6 6 6 13 13 5 5 8 8 7 7 14 14 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 11 11 10 10 10 10 9 9 9 9 12 12 12 12 12 12 12 12 6 10 6 10 8 12 8 12 4 10 4 10 9 13 9 13 1 2 3 1 2 3 12 14 12 14 5 12 5 12 10 15 10 15 9 15 9 15 0.0746 -179.9597 179.962 -0.0723 179.958 -0.0468 0.0515 -179.9533 179.9892 0.0237 -0.1376 179.8969 -0.0095 179.9634 -179.8855 0.0874 -179.8739 -59.7825 60.1678 0.0007 120.0921 -119.9576 -179.9897 0.0215 -0.0237 179.9875 179.9905 -0.0047 0.0173 -179.9779 -179.9905 0.0062 0.0047 -179.9986 0.0095 -179.9872 179.9984 0.0018 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 97 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3522 LenP2D= 12570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.65D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00843 0.01529 0.01530 0.01556 0.01556 0.01642 0.01940 0.01979 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.10086 0.10357 0.15440 0.15822 0.16000 0.16000 0.16005 0.16013 0.16111 0.20426 0.21238 0.22449 0.23793 0.24961 0.25000 0.25013 0.25475 0.26684 0.34840 0.34933 0.35169 0.36380 0.38661 0.40326 0.42935 0.43283 0.43956 0.45685 0.45746 0.45756 0.45827 0.46014 0.46673 0.47549 0.50314 0.52087 0.54984 RFO step: Lambda=-4.38282278D-06. 1 2 0.00066665 0.00000062 0.00000056 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.66747 2.71661 2.71659 2.63431 1.91942 1.91845 2.64749 1.91757 1.91793 2.70547 2.67802 2.81397 2.69366 2.67278 2.06858 2.69553 2.65011 2.07258 2.07307 2.12951 2.09143 2.06224 2.10904 2.10999 2.06415 2.11693 2.09093 2.07533 2.14765 2.09808 2.03745 2.11600 2.07292 2.09427 2.11789 2.11195 2.05334 2.12731 2.07322 2.08265 1.84534 1.84519 1.99058 1.80439 1.98071 1.98093 2.11533 2.08692 2.08093 0.00138 -3.14028 3.14153 -0.00013 3.14132 -0.00026 0.00034 -3.14125 3.14154 0.00002 0.00044 -3.14108 0.00006 -3.14158 3.14116 -0.00048 -3.14046 -1.02558 1.02787 0.00161 2.11649 -2.11324 -3.14154 0.00005 -0.00001 3.14158 3.14146 -0.00014 -0.00008 3.14151 -3.14146 0.00006 0.00014 -3.14153 -0.00007 -3.14158 3.14152 0.00001 -0.00131 0.00031 0.00028 0.00017 0.00001 -0.00001 0.00019 -0.00001 0.00001 -0.00013 0.00024 0.00009 -0.00005 -0.00015 0.00002 -0.00002 0.00009 -0.00004 0.00000 -0.00006 0.00000 0.00005 -0.00005 -0.00001 0.00005 -0.00018 0.00026 -0.00007 -0.00010 -0.00012 0.00022 0.00001 0.00000 -0.00001 0.00000 -0.00011 0.00011 -0.00009 0.00007 0.00002 -0.00002 0.00000 0.00009 0.00000 -0.00002 -0.00006 -0.00006 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00148 0.00032 0.00028 0.00053 -0.00002 -0.00013 0.00052 -0.00007 -0.00006 -0.00043 0.00053 -0.00032 -0.00021 -0.00050 -0.00037 -0.00040 -0.00013 -0.00022 -0.00019 -0.00029 0.00034 -0.00005 0.00002 -0.00005 0.00002 -0.00076 0.00005 0.00070 -0.00065 -0.00012 0.00077 0.00011 0.00009 -0.00020 0.00028 -0.00059 0.00031 -0.00034 0.00045 -0.00011 0.00005 0.00022 0.00172 -0.00119 -0.00039 -0.00060 -0.00009 -0.00003 0.00012 0.00006 0.00006 0.00008 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00009 0.00009 -0.00006 -0.00006 -0.00012 -0.00005 0.00004 0.00010 0.00018 0.00127 -0.00099 0.00003 0.00113 -0.00114 -0.00001 -0.00002 -0.00001 -0.00002 0.00005 0.00005 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00005 -0.00001 -0.00004 0.00000 -0.00277 0.00110 0.00105 -0.00004 0.00006 0.00005 0.00015 0.00000 0.00006 -0.00013 0.00032 -0.00007 -0.00002 -0.00032 0.00031 0.00019 0.00017 -0.00005 0.00009 -0.00036 -0.00008 0.00045 -0.00038 0.00003 0.00035 -0.00043 0.00140 -0.00096 -0.00005 -0.00055 0.00060 -0.00001 -0.00015 0.00016 -0.00007 -0.00029 0.00036 -0.00029 0.00012 0.00016 -0.00015 -0.00012 -0.00032 0.00028 0.00020 0.00012 -0.00023 0.00008 0.00015 0.00021 0.00017 0.00017 0.00013 0.00006 0.00005 -0.00009 -0.00010 0.00002 0.00006 0.00006 0.00010 -0.00007 0.00000 -0.00011 -0.00005 0.00002 -0.00026 0.00033 0.00007 -0.00022 0.00037 -0.00001 0.00003 -0.00005 -0.00001 0.00006 0.00006 0.00000 0.00000 -0.00005 0.00000 -0.00006 -0.00001 0.00006 0.00001 0.00001 -0.00004 -0.00425 0.00142 0.00134 0.00049 0.00004 -0.00008 0.00067 -0.00007 0.00000 -0.00056 0.00085 -0.00039 -0.00023 -0.00082 -0.00007 -0.00021 0.00003 -0.00027 -0.00011 -0.00065 0.00025 0.00040 -0.00036 -0.00001 0.00037 -0.00119 0.00145 -0.00026 -0.00070 -0.00067 0.00137 0.00010 -0.00007 -0.00003 0.00021 -0.00088 0.00067 -0.00063 0.00057 0.00006 -0.00010 0.00011 0.00140 -0.00091 -0.00019 -0.00048 -0.00032 0.00005 0.00027 0.00027 0.00023 0.00025 0.00020 0.00006 0.00005 -0.00016 -0.00017 0.00011 0.00015 -0.00001 0.00004 -0.00018 -0.00006 -0.00007 0.00005 0.00020 0.00101 -0.00066 0.00009 0.00090 -0.00076 -0.00002 0.00001 -0.00007 -0.00003 0.00011 0.00012 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00004 2.66322 2.71803 2.71792 2.63480 1.91945 1.91837 2.64817 1.91751 1.91793 2.70491 2.67887 2.81358 2.69343 2.67196 2.06851 2.69532 2.65014 2.07231 2.07296 2.12886 2.09168 2.06264 2.10868 2.10998 2.06452 2.11574 2.09238 2.07507 2.14695 2.09742 2.03882 2.11611 2.07285 2.09423 2.11810 2.11108 2.05401 2.12668 2.07380 2.08271 1.84524 1.84530 1.99198 1.80348 1.98053 1.98045 2.11502 2.08697 2.08120 0.00166 -3.14005 -3.14140 0.00007 3.14138 -0.00021 0.00018 -3.14141 -3.14154 0.00017 0.00044 -3.14104 -0.00012 3.14155 3.14109 -0.00043 -3.14026 -1.02457 1.02721 0.00170 2.11739 -2.11401 -3.14156 0.00006 -0.00008 3.14155 3.14157 -0.00002 -0.00009 3.14150 -3.14148 0.00005 0.00011 -3.14154 -0.00006 -3.14159 3.14150 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001311 0.000163 0.002817 0.000667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.346717e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 12 11 11 11 7 16 17 9 18 19 7 8 11 10 9 13 12 12 14 15 1.4116 1.4376 1.4376 1.394 1.0157 1.0152 1.401 1.0147 1.0149 1.4317 1.4171 1.4891 1.4254 1.4144 1.0946 1.4264 1.4024 1.0968 1.097 -DE/DX = -0.0013|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 16 9 9 18 7 7 8 4 4 6 6 6 9 5 5 8 7 7 12 1 1 1 2 2 3 9 9 10 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 16 17 17 18 19 19 8 11 11 6 10 10 9 13 13 8 12 12 12 14 14 2 3 6 3 6 6 10 15 15 122.0122 119.8302 118.1575 120.8393 120.8935 118.2672 121.291 119.8012 118.9077 123.0514 120.2113 116.7373 121.2381 118.7693 119.9926 121.3461 121.006 117.6479 121.886 118.787 119.3271 105.7303 105.7218 114.0516 103.3837 113.4864 113.4988 121.1996 119.5717 119.2287 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 16 16 17 17 18 18 19 19 8 8 11 11 7 7 11 11 7 7 7 8 8 8 4 4 6 6 6 6 13 13 5 5 8 8 7 7 14 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 11 11 10 10 10 10 9 9 9 9 12 12 12 12 12 12 12 6 10 6 10 8 12 8 12 4 10 4 10 9 13 9 13 1 2 3 1 2 3 12 14 12 14 5 12 5 12 10 15 10 15 9 15 9 0.0791 -179.9249 -180.0035 -0.0075 179.9844 -0.0151 0.0193 -179.9802 -180.0029 0.0009 0.0253 -179.9708 0.0035 180.0005 179.9754 -0.0275 -179.9354 -58.7615 58.8925 0.0923 121.2661 -121.0799 -179.9968 0.0031 -0.0006 179.9993 179.9926 -0.0079 -0.0045 179.9951 -179.9922 0.0032 0.0082 -179.9963 -0.0041 -179.9995 179.996 -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 0 169.08350959999996 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13096 0.86127 1.02801 0.90056 1.41536 1.11176 1.41146 0.49168 0.30164 0.49922 1.13097 0.86127 1.02731 0.90434 1.33111 1.38220 1.22455 0.43286 0.48360 0.37519 1.13097 0.86127 1.02731 0.90407 1.33720 1.37999 1.22111 0.43561 0.48272 0.37266 1.15900 0.83144 0.80644 0.76354 0.96531 0.95748 1.23790 0.21317 0.20611 0.57330 1.15901 0.83145 0.80711 0.75693 0.95566 0.95937 1.24410 0.20531 0.21244 0.58975 1.17413 0.81402 0.74544 0.37702 0.87077 0.92715 0.88970 -0.09061 -0.09610 0.24847 1.17434 0.81397 0.76427 0.30663 0.89573 0.88674 0.81353 -0.08496 -0.14448 0.17884 1.17424 0.81405 0.74125 0.57787 0.91461 0.94427 0.80558 0.12570 0.23558 0.25602 1.17435 0.81410 0.76521 0.27045 0.88646 0.89566 0.81174 -0.17257 -0.21490 0.18379 1.17428 0.81412 0.74694 0.51541 0.90994 0.93776 0.80745 0.04785 0.17622 0.26126 1.17469 0.81375 0.82022 0.27532 0.91803 0.72930 0.71140 0.11860 0.10937 0.08439 1.17430 0.81411 0.74786 0.53388 0.93858 0.91372 0.79649 0.18293 0.08486 0.25345 0.51581 0.22773 0.51848 0.25428 0.51911 0.25358 0.49564 0.17414 0.49793 0.19936 0.49811 0.20111 0.49785 0.19935 -3.5229 -1.2878 0.0067 3.7509 -59.9737 -54.8400 -75.0270 -7.1335 0.0025 -0.0381 3.3065 8.4403 -11.7468 -7.1335 0.0025 -0.0381 -43.1898 -13.4291 -0.0075 -7.2085 3.2632 -0.0654 9.6037 4.7328 0.0164 0.0007 -1270.2740 -586.3010 -142.6699 -44.9006 -0.2219 -39.1118 -0.2112 0.0819 0.1043 -322.3112 -309.6558 -165.7330 -0.1550 0.0703 15.0249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.08350959999996 AuxInfo=1/0/N:12,10,8,9,6,7,11,1,2,3,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19FFFNNC3C3C3C3C3CC3HHHHHHH/rB:;;;;;s4s6;s6;s5s8;s7;s1s2s3s6;s9s10;s8;s10;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.271431 0.000000 2.271293 2.256076 0.000000 4.336523 3.012467 3.015176 0.000000 4.997010 5.914640 5.913106 5.688833 0.000000 2.433771 2.447496 2.447660 2.483932 3.752717 0.000000 3.756790 3.045548 3.046825 1.394015 4.295232 1.431674 0.000000 2.749864 3.538581 3.537438 3.772925 2.454555 1.417147 2.483053 0.000000 4.162650 4.744351 4.743291 4.287960 1.400994 2.467322 2.894260 1.414373 0.000000 4.864360 4.372548 4.373148 2.444352 3.744977 2.432651 1.425425 2.809703 2.464506 0.000000 1.411565 1.437568 1.437556 2.934633 4.957124 1.489090 2.527083 2.503178 3.814976 3.807013 0.000000 5.027291 5.057338 5.056983 3.736517 2.460956 2.811687 2.471911 2.430531 1.426415 1.402377 4.300536 0.000000 2.334932 3.750226 3.748459 4.648444 2.701824 2.167891 3.462413 1.094643 2.178664 3.904157 2.685931 3.431301 0.000000 5.856648 5.106769 5.107783 2.666169 4.621446 3.429980 2.177247 3.906393 3.451169 1.096763 4.697235 2.162460 5.000896 0.000000 6.095450 6.122426 6.122003 4.605034 2.700788 3.908616 3.455474 3.428830 2.186918 2.161606 5.397532 1.097020 4.346601 2.475237 0.000000 4.019402 2.467081 2.471823 1.015712 6.302913 2.734330 2.115680 4.140282 4.915684 3.376668 2.627667 4.579160 4.846614 3.680556 5.516816 0.000000 5.350227 3.941231 3.943929 1.015199 6.239036 3.392751 2.093284 4.574904 4.859587 2.639724 3.949757 4.037132 5.524962 2.423911 4.726802 1.742267 0.000000 5.991797 6.785166 6.783649 6.260779 1.014737 4.572763 4.890115 3.373782 2.109509 4.073926 5.866932 2.679103 3.712805 4.776603 2.487941 6.972783 6.685271 0.000000 4.820777 6.059739 6.057750 6.279708 1.014927 4.088703 4.897926 2.679146 2.110212 4.569497 5.068749 3.382591 2.496510 5.517104 3.712496 6.776425 6.932207 1.742194 0.000000 1.4375508 0.7000619 0.5174023 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3505 LenP2D= 12485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.87D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -679.000265654821 -679.083575463559 -0.083309808738 -679.210765059819 -0.127189596260 -679.216670597142 -0.005905537322 -679.227945774738 -0.011275177596 -679.229007835747 -0.001062061009 -679.229068588660 -0.000060752913 -679.229073500709 -0.000004912048 -679.229075150760 -0.000001650051 -679.229036384660 0.000038766100 -679.229036551628 -0.000000166968 -679.229036523345 0.000000028283 -679.229036571718 -0.000000048373 -679.229036572688 -0.000000000970 -679.229036572771 -0.000000000083 -679.229036572787 -0.000000000016 -679.229036573 16 6.769202151263e+02 -3.062944374358e+03 9.746553912016e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38602632e+00 -5.06660787e-01 2.62902006e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 9 9 9 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.001080530 0.042198747 -0.000516896 0.025261957 -0.019430387 0.040766290 0.026607077 -0.018718359 -0.041678931 -0.008522789 0.006751689 0.000083122 0.005682657 -0.005127477 -0.000011194 0.005635936 0.018171482 0.001297169 0.031842955 -0.035536251 -0.000053514 0.002478462 0.008540531 0.000094013 -0.023084639 0.026589633 -0.000100652 -0.016380157 -0.001227147 -0.000024248 -0.042577067 -0.001872693 0.000092339 -0.002893429 -0.016979495 0.000026128 0.002546747 0.004073935 0.000020277 0.000778742 -0.005922518 0.000005174 -0.006280144 -0.000786681 0.000011098 0.004319398 -0.002910661 -0.000022920 0.000711694 -0.002645292 0.000015136 -0.003173098 0.001528842 -0.000001738 -0.001873774 0.003302101 -0.000000655 0.042577067 0.015635420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -679.242327437105 -679.242345347016 -0.000017909911 -679.242342278897 0.000003068119 -679.242347000524 -0.000004721627 -679.242347107233 -0.000000106710 -679.242347129374 -0.000000022141 -679.242347130171 -0.000000000797 -679.242347130307 -0.000000000136 -679.242347130312 -0.000000000005 -679.242347130319 -0.000000000008 -679.242347130 10 6.761324603325e+02 -3.035917823085e+03 9.617648810319e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 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 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 -24.298443 -24.287888 -24.287828 -14.009473 -14.006172 -10.139638 -9.959882 -9.950568 -9.927773 -9.912091 -9.910953 -9.910425 -1.173509 -1.102225 -1.090206 -0.849171 -0.837176 -0.764167 -0.712694 -0.663433 -0.627243 -0.571834 -0.560212 -0.511780 -0.508513 -0.499880 -0.485779 -0.473921 -0.458653 -0.434744 -0.397410 -0.388871 -0.379744 -0.374164 -0.364067 -0.360636 -0.346727 -0.341510 -0.340082 -0.332140 -0.314042 -0.307349 -0.237723 -0.228961 -0.154552 -0.058919 -0.013937 0.031730 0.051525 0.055471 0.058069 0.069249 0.095903 0.106106 0.122821 0.131675 0.150633 0.153635 0.184295 0.197932 0.223603 0.243306 0.245578 0.248700 0.263790 0.283288 0.297799 0.313342 0.336028 0.340912 0.347437 0.357979 0.379011 0.379711 0.383353 0.397905 0.404881 0.423316 0.427270 0.433204 0.434122 0.461472 0.493818 0.495868 0.508984 0.533922 0.557481 0.616252 0.625439 0.665775 0.677343 0.693284 0.746747 0.762106 0.775710 0.780394 0.818044 0.848301 0.893681 0.904494 0.912632 0.937604 0.943621 0.960873 0.992186 1.019819 1.026292 1.080883 1.093657 1.101413 1.128914 1.156339 1.171795 1.197326 1.274261 1.334481 1.382207 1.403761 1.482656 1.772872 1.896030 2.215625 22.218900 22.425955 22.556508 22.582160 22.663776 22.695291 22.775233 31.484088 31.508145 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13102 0.86124 1.03032 0.91024 1.41453 1.09166 1.40655 0.49569 0.32205 0.50225 1.13104 0.86125 1.02916 0.91653 1.32229 1.37085 1.21228 0.44653 0.49372 0.40005 1.13104 0.86125 1.02918 0.91649 1.32299 1.37097 1.21142 0.44690 0.49374 0.39957 1.15900 0.83143 0.80829 0.75904 0.97230 0.96051 1.22936 0.21330 0.19968 0.55792 1.15900 0.83145 0.80735 0.75535 0.95698 0.96151 1.24122 0.20466 0.21288 0.58174 1.17418 0.81408 0.74377 0.39561 0.85888 0.90837 0.89287 -0.12506 -0.11108 0.25814 1.17437 0.81403 0.76260 0.33055 0.89119 0.87809 0.80182 -0.07002 -0.13377 0.18120 1.17428 0.81409 0.74075 0.58864 0.90135 0.93536 0.80250 0.12873 0.22126 0.26195 1.17437 0.81416 0.76312 0.29371 0.88046 0.88817 0.80664 -0.16071 -0.20317 0.18885 1.17432 0.81415 0.74667 0.52743 0.89643 0.93006 0.80531 0.04767 0.16582 0.26804 1.17492 0.81367 0.81336 0.38253 0.88816 0.69811 0.68747 0.11188 0.10614 0.08706 1.17435 0.81414 0.74835 0.54222 0.93197 0.90093 0.79007 0.17443 0.08001 0.25785 0.51221 0.23577 0.51483 0.26776 0.51496 0.26589 0.49073 0.17139 0.49588 0.19762 0.49605 0.20013 0.49549 0.19764 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F N N C C C C C C C H H H H H H H -0.165550 -0.183698 -0.183557 -0.690854 -0.712168 0.190255 0.369932 -0.568904 0.554405 -0.375910 0.236712 -0.414315 0.252022 0.217404 0.219149 0.337878 0.306495 0.303824 0.306879 0.00000 -1.62445111e+00 -5.95987848e-01 2.54341728e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1289 -1.5148 0.0065 4.3981 -60.2643 -53.6538 -75.6300 -8.5020 0.0097 -0.0225 2.9184 9.5289 -12.4473 -8.5020 0.0097 -0.0225 -53.6191 -16.5383 0.0254 -7.7188 4.4198 0.0559 8.6653 4.3399 0.0483 0.0152 -1300.1936 -597.2068 -149.5823 -55.4339 0.4164 -45.1260 0.1043 0.5690 0.3668 -324.6958 -319.9989 -170.8556 0.0404 0.2337 15.9277 0 -679.2423471 2.791E-9 3.358E-4 2.1697617,7.0845235,-9.2542851,-6.3210362,0.0072233,-0.0167457 C01 [X(C7H7F3N2)] -1.6244511 -0.5959878 0.0025434 @ -0.000083731 -0.001308031 0.000008308 0.000164229 -0.000110336 0.000233037 0.000139104 -0.000117389 -0.000219390 0.000123730 -0.000215061 -0.000000443 -0.000216626 0.000154550 -0.000003966 0.000423915 -0.000504379 -0.000019550 -0.000443141 0.000480655 0.000005834 -0.000355147 0.000095773 0.000006318 0.000417424 -0.000142960 -0.000002559 0.000171904 -0.000274845 -0.000002230 -0.000192137 0.001737348 -0.000010976 -0.000171336 0.000101338 0.000003115 -0.000005196 0.000019387 0.000000333 -0.000009157 0.000047956 -0.000000047 0.000001218 0.000005623 -0.000000295 -0.000000479 0.000060925 0.000002537 -0.000022541 0.000018083 -0.000002535 0.000027306 -0.000049014 0.000000663 0.000030661 0.000000377 0.000001845 169.08350959999996 AuxInfo=1/0/N:12,10,8,9,6,7,11,1,2,3,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19FFFNNC3C3C3C3C3CC3HHHHHHH/rB:;;;;;s4s6;s6;s5s8;s7;s1s2s3s6;s9s10;s8;s10;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000136197 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H7F3N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 169.08350959999996 0 1 AuxInfo=1/0/N:12,10,8,9,6,7,11,1,2,3,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19FFFNNC3C3C3C3C3CC3HHHHHHH/rB:;;;;;s4s6;s6;s5s8;s7;s1s2s3s6;s9s10;s8;s10;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1374.inp" -scrdir="/scratch/" chk=000136197-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000136197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 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 1.0078250 1 1 1 2 2 0 0 0 0 0 0 0 1 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 (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| 0.001753 0.000353 0.008456 0.002560 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.712203e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.7781610721 134 316 134 45 45 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.08350959999996 AuxInfo=1/0/N:12,10,8,9,6,7,11,1,2,3,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19FFFNNC3C3C3C3C3CC3HHHHHHH/rB:;;;;;s4s6;s6;s5s8;s7;s1s2s3s6;s9s10;s8;s10;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.271431 0.000000 2.271294 2.256075 0.000000 4.336523 3.012467 3.015175 0.000000 4.997011 5.914640 5.913106 5.688832 0.000000 2.433772 2.447496 2.447659 2.483932 3.752717 0.000000 3.756790 3.045547 3.046824 1.394014 4.295232 1.431674 0.000000 2.749865 3.538581 3.537438 3.772925 2.454555 1.417147 2.483053 0.000000 4.162651 4.744352 4.743291 4.287961 1.400993 2.467322 2.894261 1.414373 0.000000 4.864360 4.372548 4.373147 2.444352 3.744977 2.432650 1.425425 2.809703 2.464507 0.000000 1.411566 1.437567 1.437555 2.934632 4.957124 1.489090 2.527083 2.503178 3.814977 3.807013 0.000000 5.027291 5.057338 5.056983 3.736517 2.460956 2.811687 2.471912 2.430531 1.426415 1.402377 4.300537 0.000000 2.334932 3.750225 3.748459 4.648444 2.701825 2.167891 3.462413 1.094643 2.178665 3.904156 2.685932 3.431301 0.000000 5.856648 5.106769 5.107782 2.666169 4.621445 3.429980 2.177247 3.906392 3.451169 1.096763 4.697235 2.162459 5.000895 0.000000 6.095450 6.122426 6.122003 4.605034 2.700788 3.908616 3.455474 3.428829 2.186918 2.161605 5.397532 1.097019 4.346601 2.475236 0.000000 4.019402 2.467081 2.471823 1.015711 6.302912 2.734329 2.115679 4.140281 4.915684 3.376668 2.627667 4.579160 4.846613 3.680556 5.516815 0.000000 5.350227 3.941231 3.943929 1.015199 6.239037 3.392751 2.093284 4.574904 4.859588 2.639725 3.949757 4.037133 5.524963 2.423912 4.726801 1.742266 0.000000 5.991798 6.785166 6.783649 6.260779 1.014737 4.572763 4.890115 3.373782 2.109509 4.073926 5.866932 2.679103 3.712805 4.776603 2.487942 6.972782 6.685271 0.000000 4.820777 6.059739 6.057750 6.279707 1.014927 4.088703 4.897926 2.679146 2.110211 4.569496 5.068750 3.382591 2.496510 5.517103 3.712496 6.776424 6.932207 1.742194 0.000000 C7H7F3N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.08350959999996 AuxInfo=1/0/N:12,10,8,9,6,7,11,1,2,3,5,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19FFFNNC3C3C3C3C3CC3HHHHHHH/rB:;;;;;s4s6;s6;s5s8;s7;s1s2s3s6;s9s10;s8;s10;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 1.4375511 0.7000618 0.5174023 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= 3741 NPrTT= 19579 LenC2= 3505 LenP2D= 12485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.87D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -679.011262077758 -679.087584534769 -0.076322457011 -679.206481427628 -0.118896892859 -679.219930091385 -0.013448663757 -679.240201920987 -0.020271829601 -679.242021065893 -0.001819144906 -679.242291589865 -0.000270523972 -679.242298656547 -0.000007066681 -679.242306103027 -0.000007446480 -679.242337304980 -0.000031201953 -679.242337402365 -0.000000097385 -679.242337425169 -0.000000022804 -679.242337485395 -0.000000060226 -679.242337491337 -0.000000005942 -679.242337491631 -0.000000000294 -679.242337491669 -0.000000000038 -679.242337491671 -0.000000000001 -679.242337492 17 6.761325531784e+02 -3.035918102057e+03 9.617650503150e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215207. IVT= 74552 IEndB= 74552 NGot= 2818572288 MDV= 2777587202 LenX= 2777587202 LenY= 2777568805 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146461. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.67D-15 1.67D-09 XBig12= 3.34D+02 1.42D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.67D-15 1.67D-09 XBig12= 6.39D+01 2.19D+00. 57 vectors produced by pass 2 Test12= 6.67D-15 1.67D-09 XBig12= 3.26D-01 1.11D-01. 57 vectors produced by pass 3 Test12= 6.67D-15 1.67D-09 XBig12= 2.08D-04 1.70D-03. 47 vectors produced by pass 4 Test12= 6.67D-15 1.67D-09 XBig12= 2.56D-08 1.93D-05. 6 vectors produced by pass 5 Test12= 6.67D-15 1.67D-09 XBig12= 1.94D-12 1.72D-07. 3 vectors produced by pass 6 Test12= 6.67D-15 1.67D-09 XBig12= 9.94D-16 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 284 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.483 13.033 111.206 -0.004 0.007 45.312 243.712 29.717 241.993 -0.012 0.025 70.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT438.500S 2017-07-10T21:02:29.000+02:00 -24.29844 -24.28789 -24.28783 -14.00947 -14.00617 -10.13964 -9.95988 -9.95056 -9.92777 -9.91208 -9.91095 -9.91042 -1.17351 -1.10222 -1.09020 -0.84917 -0.83718 -0.76416 -0.71269 -0.66343 -0.62724 -0.57184 -0.56021 -0.51178 -0.50851 -0.49988 -0.48578 -0.47392 -0.45865 -0.43474 -0.39741 -0.38887 -0.37974 -0.37416 -0.36407 -0.36063 -0.34673 -0.34151 -0.34008 -0.33214 -0.31404 -0.30735 -0.23773 -0.22896 -0.15455 -0.05892 -0.01394 0.03172 0.05153 0.05547 0.05807 0.06925 0.09592 0.10611 0.12282 0.13168 0.15063 0.15364 0.18430 0.19793 0.22359 0.24330 0.24557 0.24870 0.26384 0.28329 0.29784 0.31335 0.33601 0.34088 0.34744 0.35797 0.37902 0.37975 0.38336 0.39789 0.40490 0.42331 0.42740 0.43323 0.43413 0.46146 0.49381 0.49587 0.50900 0.53392 0.55747 0.61624 0.62543 0.66572 0.67734 0.69330 0.74674 0.76211 0.77571 0.78039 0.81805 0.84831 0.89367 0.90450 0.91264 0.93760 0.94364 0.96088 0.99219 1.01981 1.02629 1.08087 1.09366 1.10142 1.12888 1.15635 1.17176 1.19733 1.27425 1.33446 1.38222 1.40375 1.48266 1.77289 1.89604 2.21564 22.21890 22.42596 22.55651 22.58217 22.66378 22.69530 22.77524 31.48409 31.50815 52.90777 52.96177 53.07980 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F N N C C C C C C C H H H H H H H -0.165568 -0.183691 -0.183550 -0.690741 -0.712139 0.190538 0.369713 -0.569176 0.554351 -0.375838 0.236730 -0.414271 0.252072 0.217396 0.219134 0.337863 0.306482 0.303820 0.306875 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F F F N N C C C C C C C -0.165568 -0.183691 -0.183550 -0.046397 -0.101443 0.190538 0.369713 -0.317104 0.554351 -0.158442 0.236730 -0.195137 0.00000 -1.59362548e+00 6.74195047e-01 -6.42911809e-04 1.24482818e+02 1.30330382e+01 1.11206470e+02 -4.05096386e-03 6.74782404e-03 4.53117825e+01 -14.1905 -4.4070 0.0007 0.0010 0.0010 6.8783 9.6251 105.4985 141.3797 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 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 -12.4549 105.4982 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