Gaussian 09 GINC-KIMIK2198 CBGUSER 000007931 EM64L-G09RevD.01 16-Apr-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 119.5279 0 1 AuxInfo=1/0/N:5,7,4,8,3,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClC3C3C3CC3C3C3HHHHHHH/rB:;s2;s2;s2;s1s3;s4;s6s7;s3;s4;s5;s5;s5;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-144040.inp" -scrdir="/scratch/" chk=000007931.chk nprocshared=24 mem=100GB #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 000007931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 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 3 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 (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 1 2 2 2 3 3 4 4 5 5 5 6 7 7 8 6 3 4 5 6 9 7 10 11 12 13 8 8 14 15 1.7209 1.3949 1.3949 1.4916 1.3948 1.0877 1.3948 1.0868 1.0954 1.0945 1.0954 1.3948 1.3949 1.0861 1.0869 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 3 3 4 2 2 6 2 2 7 2 2 2 11 11 12 1 1 3 4 4 8 6 6 7 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 4 5 5 6 9 9 7 10 10 11 12 13 12 13 13 3 8 8 8 14 14 7 15 15 119.9991 120.0288 119.9721 120.0009 119.8645 120.1346 119.9943 120.7103 119.2953 111.0692 110.062 111.2361 108.7466 106.984 108.6417 120.0204 119.9757 120.0039 120.0065 119.9981 119.9953 119.9952 120.8187 119.186 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 4 4 5 5 3 3 5 5 3 3 3 4 4 4 2 2 9 9 2 2 10 10 1 1 3 3 4 4 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 6 9 6 9 7 10 7 10 11 12 13 11 12 13 1 8 1 8 8 14 8 14 7 15 7 15 6 15 6 15 -0.0095 179.9002 179.9408 -0.1496 0.0 -179.8942 -179.9503 0.1555 -32.6768 87.8106 -151.725 147.2735 -92.2391 28.2253 179.9876 0.019 0.0782 -179.8904 0.0 -179.9661 179.8957 -0.0704 -179.9876 0.0077 -0.019 179.9763 0.0095 -179.9858 179.9756 -0.0197 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 79 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 10919 LenC2= 2126 LenP2D= 7732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 8.49D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00877 0.01637 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02160 0.02162 0.07183 0.07306 0.14288 0.16000 0.16000 0.16000 0.16014 0.16044 0.16103 0.16322 0.22027 0.23623 0.24999 0.25045 0.27034 0.34121 0.34208 0.34282 0.34396 0.35141 0.35178 0.35250 0.35296 0.42165 0.42539 0.46224 0.46480 0.46512 0.49413 RFO step: Lambda=-8.32214373D-07. 1 2 0.00124129 0.00000099 0.00000069 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.45652 2.68309 2.68220 2.87098 2.65885 2.06946 2.67023 2.07175 2.08632 2.09279 2.08621 2.66026 2.67218 2.07034 2.06677 2.06969 2.09938 2.11394 2.08633 2.10085 2.09601 2.10956 2.08357 2.09005 1.94789 1.93540 1.94425 1.87206 1.88810 1.87281 2.07132 2.07409 2.13777 2.10681 2.09584 2.08052 2.05619 2.10804 2.11895 0.00669 -3.13356 -3.11496 0.02797 -0.00660 3.13271 3.11488 -0.02899 -0.56490 1.52116 -2.67742 2.59714 -1.59999 0.48462 -3.14066 -0.00315 -0.00041 3.13710 0.00282 3.13996 -3.13648 0.00066 3.13681 -0.00068 -0.00070 -3.13819 0.00088 3.13834 -3.13630 0.00116 0.00009 -0.00005 -0.00023 -0.00019 -0.00009 -0.00011 -0.00004 -0.00006 -0.00004 -0.00010 -0.00008 -0.00021 0.00005 -0.00008 -0.00008 0.00008 0.00002 -0.00010 -0.00012 0.00002 0.00010 0.00004 0.00006 -0.00010 0.00004 -0.00001 0.00002 0.00004 -0.00013 0.00004 -0.00001 -0.00007 0.00009 -0.00011 -0.00001 0.00013 0.00002 0.00009 -0.00012 -0.00002 -0.00003 -0.00004 -0.00005 0.00001 0.00003 0.00004 0.00006 -0.00005 0.00001 0.00007 -0.00008 -0.00002 0.00004 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00089 0.00003 -0.00006 -0.00009 -0.00020 -0.00009 -0.00010 -0.00003 -0.00006 -0.00002 -0.00005 -0.00017 0.00002 -0.00002 -0.00009 -0.00001 0.00001 0.00000 -0.00027 0.00015 0.00012 0.00010 -0.00008 -0.00002 0.00000 -0.00010 0.00007 -0.00001 0.00007 -0.00003 -0.00024 -0.00022 0.00045 0.00001 -0.00003 0.00002 -0.00029 0.00010 0.00019 0.00003 0.00009 0.00002 0.00008 -0.00004 -0.00009 -0.00003 -0.00008 0.00005 -0.00004 -0.00009 0.00003 -0.00005 -0.00011 -0.00001 0.00002 -0.00007 -0.00004 -0.00001 0.00003 0.00004 0.00008 -0.00004 -0.00003 -0.00007 -0.00007 0.00006 0.00006 0.00003 0.00002 -0.00017 -0.00009 -0.00042 -0.00046 -0.00004 -0.00025 0.00003 -0.00013 -0.00005 -0.00026 -0.00019 -0.00031 0.00013 -0.00020 -0.00014 0.00033 0.00007 -0.00038 -0.00037 -0.00006 0.00043 0.00014 0.00044 -0.00058 0.00011 0.00032 -0.00010 0.00055 -0.00141 0.00053 0.00009 -0.00017 0.00008 -0.00049 -0.00018 0.00067 0.00032 0.00052 -0.00084 -0.00056 -0.00119 -0.00203 -0.00267 0.00052 0.00141 0.00202 0.00290 -0.00077 0.00020 0.00102 -0.00229 -0.00132 -0.00050 0.00024 -0.00016 0.00087 0.00048 0.00022 0.00020 -0.00067 -0.00069 0.00050 -0.00041 0.00089 -0.00002 -0.00091 0.00001 -0.00089 0.00003 0.00072 -0.00006 -0.00048 -0.00056 -0.00024 -0.00033 -0.00007 -0.00016 -0.00011 -0.00028 -0.00024 -0.00048 0.00015 -0.00022 -0.00023 0.00032 0.00008 -0.00037 -0.00063 0.00009 0.00055 0.00024 0.00036 -0.00060 0.00011 0.00022 -0.00003 0.00053 -0.00133 0.00050 -0.00014 -0.00039 0.00053 -0.00047 -0.00022 0.00069 0.00003 0.00062 -0.00064 -0.00052 -0.00110 -0.00201 -0.00258 0.00049 0.00131 0.00199 0.00282 -0.00073 0.00017 0.00093 -0.00226 -0.00137 -0.00061 0.00022 -0.00013 0.00079 0.00044 0.00021 0.00023 -0.00062 -0.00061 0.00046 -0.00045 0.00082 -0.00009 -0.00085 0.00007 -0.00086 0.00005 3.45724 2.68302 2.68172 2.87042 2.65861 2.06912 2.67016 2.07159 2.08621 2.09251 2.08597 2.65979 2.67233 2.07012 2.06654 2.07000 2.09947 2.11357 2.08569 2.10094 2.09655 2.10980 2.08393 2.08946 1.94799 1.93563 1.94421 1.87259 1.88677 1.87332 2.07117 2.07370 2.13830 2.10634 2.09562 2.08121 2.05621 2.10866 2.11831 0.00617 -3.13465 -3.11697 0.02539 -0.00611 3.13402 3.11688 -0.02617 -0.56563 1.52132 -2.67649 2.59488 -1.60135 0.48401 -3.14044 -0.00328 0.00038 3.13754 0.00303 3.14019 -3.13710 0.00006 3.13727 -0.00112 0.00012 -3.13827 0.00003 3.13840 -3.13716 0.00121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000074 0.004678 0.001241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.166475e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 3 4 4 5 5 5 6 7 7 8 6 3 4 5 6 9 7 10 11 12 13 8 8 14 15 1.8291 1.4198 1.4194 1.5193 1.407 1.0951 1.413 1.0963 1.104 1.1075 1.104 1.4077 1.4141 1.0956 1.0937 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 3 3 4 2 2 6 2 2 7 2 2 2 11 11 12 1 1 3 4 4 8 6 6 7 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 4 5 5 6 9 9 7 10 10 11 12 13 12 13 13 3 8 8 8 14 14 7 15 15 118.5842 120.2859 121.1198 119.5378 120.3699 120.0923 120.8691 119.3795 119.7512 111.6057 110.8904 111.3973 107.2609 108.1804 107.3043 118.6777 118.8366 122.4853 120.7116 120.0827 119.2052 117.8108 120.7817 121.407 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 4 4 5 5 3 3 5 5 3 3 3 4 4 4 2 2 9 9 2 2 10 10 1 1 3 3 4 4 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 6 9 6 9 7 10 7 10 11 12 13 11 12 13 1 8 1 8 8 14 8 14 7 15 7 15 6 15 6 0.3836 -179.5395 -178.4742 1.6028 -0.3781 179.491 178.4697 -1.6611 -32.3662 87.1559 -153.405 148.8054 -91.6725 27.7667 -179.9468 -0.1805 -0.0236 179.7428 0.1619 179.9067 -179.7068 0.038 179.7258 -0.0388 -0.0402 -179.8048 0.0503 179.8134 -179.6967 -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 = 0.0001|-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|-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 0 119.5279 AuxInfo=1/0/N:5,7,4,8,3,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClC3C3C3CC3C3C3HHHHHHH/rB:;s2;s2;s2;s1s3;s4;s6s7;s3;s4;s5;s5;s5;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 4.000189 0.000000 2.703507 1.394911 0.000000 4.510717 1.394934 2.416066 0.000000 5.200016 1.491561 2.500587 2.499893 0.000000 1.720937 2.415974 1.394803 2.789779 3.782189 0.000000 3.999762 2.415939 2.789668 1.394832 3.781711 2.415928 0.000000 2.702929 2.789774 2.415939 2.416069 4.281334 1.394829 1.394911 0.000000 2.855216 2.154044 1.087703 3.400888 2.705451 2.156821 3.877368 3.402568 0.000000 5.597440 2.162267 3.405680 1.086793 2.718744 3.876512 2.147129 3.396132 4.304641 0.000000 5.205802 2.144590 2.664419 3.354244 1.095365 4.031058 4.516759 4.785527 2.473772 3.688686 0.000000 5.600599 2.131347 3.000021 3.031123 1.094478 4.254658 4.276581 4.769375 3.094833 3.162458 1.779969 0.000000 6.051159 2.146651 3.370756 2.647965 1.095355 4.529719 4.020996 4.787754 3.700015 2.455433 1.760843 1.778793 0.000000 4.856984 3.400212 3.875792 2.154088 4.652404 3.400165 1.086124 2.154130 4.963491 2.469653 5.458081 5.110244 4.717028 0.000000 2.866219 3.876602 3.406360 3.395473 5.368152 2.163408 2.146120 1.086908 4.308131 4.283915 5.854167 5.835469 5.851741 2.467938 0.000000 3.3707307 1.1939772 0.8866415 -9.90797 -9.90268 -9.89174 -9.18605 -7.01129 -6.99798 -6.99736 -0.82882 -0.77626 -0.71005 -0.67078 -0.62948 -0.55445 -0.53085 -0.46727 -0.43321 -0.41432 -0.38923 -0.38732 -0.37264 -0.34940 -0.34732 -0.31757 -0.31124 -0.29083 -0.26911 -0.22922 -0.21498 -0.04164 -0.03689 0.02730 0.09398 0.10115 0.10926 0.13457 0.14345 0.15653 0.15873 0.16453 0.18156 0.20089 0.22942 0.24271 0.24823 0.27781 0.28496 0.29994 0.32792 0.34363 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3.859880 2.416361 0.000000 2.794864 2.863453 2.467594 2.457055 4.382469 1.407749 1.414058 0.000000 2.909056 2.188012 1.095108 3.440564 2.764333 2.173484 3.918841 3.451661 0.000000 5.718049 2.177913 3.435171 1.096325 2.764244 3.888971 2.176242 3.446242 4.349885 0.000000 5.343176 2.182257 2.722144 3.425788 1.104032 4.104142 4.610374 4.902756 2.536101 3.746010 0.000000 5.738006 2.175890 3.060350 3.103349 1.107456 4.316729 4.361895 4.874856 3.168683 3.226289 1.780712 0.000000 6.206105 2.179610 3.431162 2.715663 1.103972 4.596254 4.111157 4.902200 3.769979 2.503548 1.788354 1.781160 0.000000 4.965278 3.454162 3.919452 2.179190 4.737295 3.410950 1.095577 2.170643 5.014399 2.506218 5.559423 5.202651 4.813393 0.000000 2.925710 3.957073 3.455042 3.454807 5.476052 2.180318 2.192615 1.093688 4.347544 4.357788 5.974877 5.946586 5.978897 2.518674 0.000000 3.2357593 1.1362257 0.8454422 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 10919 LenC2= 2116 LenP2D= 7673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 9.85D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -730.352929957969 -730.399940427529 -0.047010469560 -730.520757930501 -0.120817502972 -730.519040909238 0.001717021262 -730.536296310274 -0.017255401036 -730.537173849690 -0.000877539416 -730.537188137993 -0.000014288303 -730.537192927710 -0.000004789717 -730.537279712588 -0.000086784878 -730.537279675250 0.000000037338 -730.537279758109 -0.000000082859 -730.537279865304 -0.000000107195 -730.537279869236 -0.000000003932 -730.537279869405 -0.000000000169 -730.537279869408 -0.000000000003 -730.537279869420 -0.000000000012 -730.537279869 16 7.283408883046e+02 -2.510712676564e+03 6.570880721468e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14782318. IVT= 52852 IEndB= 52852 NGot= 13421772800 MDV= 13407920318 LenX= 13407920318 LenY= 13407909473 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.78149054e-01 2.14404841e-01 1.99697669e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.041668033 -0.021185364 -0.000069335 -0.009431499 -0.003630053 -0.002315781 0.005713738 -0.010048244 0.000173455 -0.004785128 0.010826051 0.000289558 -0.006122739 -0.005122725 -0.003555501 -0.029203246 0.015154498 0.000727450 -0.001659948 0.007150660 0.000711036 0.013068225 0.011121241 -0.000102637 0.000695154 -0.005415266 -0.000403480 -0.006412076 0.001100091 -0.000422680 -0.000286754 -0.006472201 -0.000529260 -0.004921239 -0.003650600 0.006005147 -0.005280790 0.002722000 -0.000222295 0.000914907 0.006231650 -0.000118347 0.006043361 0.001218262 -0.000167331 0.041668033 0.009861286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.545076290459 -730.545136089003 -0.000059798544 -730.545126390033 0.000009698971 -730.545144298800 -0.000017908767 -730.545144609088 -0.000000310288 -730.545144702656 -0.000000093568 -730.545144705996 -0.000000003341 -730.545144706178 -0.000000000181 -730.545144706250 -0.000000000072 -730.545144706248 0.000000000002 -730.545144706 10 7.277816428635e+02 -2.493450282418e+03 6.488110209268e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14781845. IVT= 52852 IEndB= 52852 NGot= 13421772800 MDV= 13407920318 LenX= 13407920318 LenY= 13407909473 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= 5253 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 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 -100.699384 -9.966796 -9.929721 -9.919025 -9.918666 -9.917221 -9.912382 -9.900730 -9.178428 -7.004108 -6.990510 -6.990173 -0.807789 -0.761485 -0.707312 -0.670039 -0.630436 -0.553453 -0.530595 -0.466436 -0.428866 -0.410837 -0.383675 -0.382197 -0.376962 -0.350898 -0.340232 -0.318413 -0.313743 -0.283836 -0.265748 -0.231183 -0.218760 -0.048350 -0.044754 -0.012945 0.083590 0.094805 0.101755 0.128884 0.138375 0.148686 0.153668 0.159357 0.173888 0.197698 0.222565 0.238329 0.242358 0.267690 0.283414 0.292694 0.323527 0.340128 0.346439 0.353481 0.360896 0.371813 0.383954 0.401047 0.403841 0.415571 0.423127 0.431586 0.478088 0.495275 0.514572 0.554115 0.610118 0.613823 0.627212 0.664715 0.691120 0.711653 0.768946 0.781213 0.876276 0.889687 0.912818 0.960538 0.990798 1.033030 1.045680 1.073945 1.098267 1.137878 1.222380 1.257939 1.273809 1.438401 5.878311 5.910141 5.912564 8.803162 22.268089 22.510917 22.540676 22.614546 22.644968 22.663612 22.765763 217.703734 137.016900 15.956666 15.956910 15.955781 15.955494 15.954288 15.955318 15.956148 21.398038 20.479129 20.497431 20.497465 1.864637 2.245767 1.600105 1.966420 1.506153 1.485645 1.643257 1.121746 1.297218 1.573734 1.525928 0.928008 1.311251 1.154013 1.154156 1.564655 1.466717 1.720290 2.379084 1.206059 1.596410 1.401017 1.498623 2.650524 1.636468 1.068683 1.226801 1.150523 1.186986 1.249656 1.111537 1.216847 1.002636 0.932253 1.140125 1.227419 1.384714 1.245378 1.292424 1.227958 1.403803 1.642195 1.579080 1.724387 1.478074 2.190903 1.883125 1.839584 1.685208 2.325411 2.106370 1.672429 1.566137 2.102287 2.471906 2.125813 2.642307 2.662927 2.378835 3.036889 3.224335 2.466519 2.551904 2.936648 2.865455 3.056798 2.985069 2.998080 2.941984 3.051995 2.954254 2.611072 3.069698 2.738889 2.602537 2.731128 2.645168 2.953394 16.519640 16.516884 16.579849 34.855444 57.408928 57.408659 57.409023 57.398813 57.386508 57.394908 57.381969 561.910255 7.277816428635D+02 PT406.600S 2017-04-16T02:28:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl C C C C C C C H H H H H H H -0.015919 0.497456 -0.379053 -0.422131 -0.804645 -0.132780 -0.197410 -0.228873 0.257976 0.242227 0.227166 0.240558 0.226653 0.235311 0.253462 0.00000 -9.91722 -9.91238 -9.90073 -9.17843 -7.00411 -6.99051 -6.99017 -0.80779 -0.76149 -0.70731 -0.67004 -0.63044 -0.55345 -0.53060 -0.46644 -0.42887 -0.41084 -0.38368 -0.38220 -0.37696 -0.35090 -0.34023 -0.31841 -0.31374 -0.28384 -0.26575 -0.23118 -0.21876 -0.04835 -0.04475 -0.01294 0.08359 0.09480 0.10176 0.12888 0.13837 0.14869 0.15367 0.15936 0.17389 0.19770 0.22256 0.23833 0.24236 0.26769 0.28341 0.29269 0.32353 0.34013 0.34644 0.35348 0.36090 0.37181 0.38395 0.40105 0.40384 0.41557 0.42313 0.43159 0.47809 0.49528 0.51457 0.55412 0.61012 0.61382 0.62721 0.66472 0.69112 0.71165 0.76895 0.78121 0.87628 0.88969 0.91282 0.96054 0.99080 1.03303 1.04568 1.07394 1.09827 1.13788 1.22238 1.25794 1.27381 1.43840 5.87831 5.91014 5.91256 8.80316 22.26809 22.51092 22.54068 22.61455 22.64497 22.66361 22.76576 217.70373 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 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 -100.69938 -9.96680 -9.92972 -9.91902 -9.91867 -9.91722 -9.91238 -9.90073 -9.17843 -7.00411 -6.99051 -6.99017 -0.80779 -0.76149 -0.70731 -0.67004 -0.63044 -0.55345 -0.53060 -0.46644 -0.42887 -0.41084 -0.38368 -0.38220 -0.37696 -0.35090 -0.34023 -0.31841 -0.31374 -0.28384 -0.26575 -0.23118 -0.21876 -0.04835 -0.04475 -0.01294 0.08359 0.09480 0.10176 0.12888 0.13837 0.14869 0.15367 0.15936 0.17389 0.19770 0.22256 0.23833 0.24236 0.26769 0.28341 0.29269 0.32353 0.34013 0.34644 0.35348 0.36090 0.37181 0.38395 0.40105 0.40384 0.41557 0.42313 0.43159 0.47809 0.49528 0.51457 0.55412 0.61012 0.61382 0.62721 0.66472 0.69112 0.71165 0.76895 0.78121 0.87628 0.88969 0.91282 0.96054 0.99080 1.03303 1.04568 1.07394 1.09827 1.13788 1.22238 1.25794 1.27381 1.43840 5.87831 5.91014 5.91256 8.80316 22.26809 22.51092 22.54068 22.61455 22.64497 22.66361 22.76576 217.70373 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00132 0.00000 0.00000 0.01748 0.02439 -0.00690 0.01565 -0.00294 0.00440 -0.00820 -0.00547 0.00080 -0.00579 0.00539 -0.00009 -0.00231 0.00035 -0.00004 -0.00102 0.00081 0.00000 0.00000 0.00000 0.00001 -0.00015 -0.00010 -0.01030 0.00044 -0.00213 0.00242 0.00136 -0.00119 0.00211 -0.00245 -0.00059 -0.00357 0.00397 0.00473 -0.00184 -0.00089 -0.00394 -0.00089 -0.00181 -0.00070 0.00012 0.00105 0.00269 -0.00214 0.00695 -0.00028 0.00240 0.00297 -0.00014 -0.00123 0.00157 0.00240 -0.00327 0.01447 0.00169 -0.00222 -0.00326 0.00395 -0.00184 0.00009 -0.00044 -0.00116 0.00079 0.01003 -0.00454 0.00254 -0.00273 -0.00402 -0.00184 -0.01501 -0.00051 0.01522 0.01126 0.00170 0.00938 0.00382 -0.00523 0.00002 -0.00065 0.00493 0.11071 -0.00039 0.00041 -0.00007 -0.00020 -0.00034 -0.00022 0.00032 -1.51585 0.67118 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 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1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22403 0.97453 1.01052 1.08666 0.93005 1.78639 1.79876 1.80244 0.22860 0.22766 0.22796 0.71485 0.87204 0.91262 0.65537 0.89104 0.98521 1.17445 0.81407 0.76179 0.37576 0.90087 0.91383 0.74840 -0.16147 -0.19937 0.20956 1.17437 0.81404 0.75067 0.54078 0.89731 0.94154 0.78337 0.00592 0.22109 0.23685 1.17439 0.81411 0.75223 0.54434 0.93158 0.91086 0.76992 0.18415 0.06625 0.25071 1.17419 0.81434 0.72383 0.73176 0.88758 0.91706 0.92737 0.17258 0.21782 0.23153 1.17453 0.81397 0.75409 0.62655 0.78896 0.91305 0.82366 -0.03722 -0.04478 0.25212 1.17443 0.81416 0.75827 0.50920 0.90781 0.94163 0.75140 -0.05730 0.15010 0.24475 1.17438 0.81413 0.75326 0.52456 0.94054 0.89914 0.77782 0.12806 -0.00471 0.23564 0.51175 0.23081 0.51542 0.24964 0.50957 0.26170 0.50627 0.25394 0.50971 0.26371 0.51505 0.25403 0.51146 0.23177 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl C C C C C C C H H H H H H H -0.072553 0.462110 -0.365941 -0.398533 -0.798069 -0.064933 -0.194452 -0.242804 0.257441 0.234937 0.228728 0.239795 0.226585 0.230917 0.256771 0.00000 -9.45793780e-01 2.76550832e-01 2.27980166e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4040 0.7029 0.0579 2.5053 -53.5554 -48.5545 -57.6505 3.3679 -0.0911 -0.0158 -0.3020 4.6989 -4.3970 3.3679 -0.0911 -0.0158 -64.9175 30.1644 1.1634 -17.8015 15.4363 0.0889 -16.6429 5.3572 -0.4237 0.5441 -1165.9266 -461.1918 -69.9554 51.1365 0.4660 48.7962 2.4309 -3.8176 -1.4499 -270.3156 -212.3449 -102.7762 -1.9064 0.1741 17.3404 0 -730.5451447 8.013E-9 1.374E-4 -0.2244957,3.4935399,-3.2690442,2.5039804,-0.0677434,-0.0117535 C01 [X(C7H7Cl1)] -0.9457938 0.2765508 0.022798 @ 0.000088176 -0.000018042 -0.000005436 0.000007899 0.000147942 0.000117058 0.000110035 -0.000202026 -0.000058288 -0.000079349 -0.000327445 -0.000085456 0.000101433 0.000124398 0.000165012 -0.000319376 0.000279910 0.000021430 0.000004778 0.000286602 0.000001493 0.000186324 -0.000397585 -0.000046665 -0.000040237 0.000111059 0.000061571 0.000084686 0.000037031 0.000066790 -0.000080845 0.000079994 -0.000091592 0.000052977 0.000028860 -0.000088555 0.000075521 -0.000118846 -0.000071730 -0.000070199 -0.000081828 0.000005621 -0.000121824 0.000049976 0.000008747 119.5279 AuxInfo=1/0/N:5,7,4,8,3,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClC3C3C3CC3C3C3HHHHHHH/rB:;s2;s2;s2;s1s3;s4;s6s7;s3;s4;s5;s5;s5;s7;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000007931 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H7Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 119.5279 0 1 AuxInfo=1/0/N:5,7,4,8,3,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClC3C3C3CC3C3C3HHHHHHH/rB:;s2;s2;s2;s1s3;s4;s6s7;s3;s4;s5;s5;s5;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3173.inp" -scrdir="/scratch/" chk=000007931-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 000007931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 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 3 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 (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| 0.000357 0.000133 0.129157 0.040698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.882781e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 386.3125079162 102 232 102 33 33 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119.5279 AuxInfo=1/0/N:5,7,4,8,3,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClC3C3C3CC3C3C3HHHHHHH/rB:;s2;s2;s2;s1s3;s4;s6s7;s3;s4;s5;s5;s5;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 4.120002 0.000000 2.792010 1.419828 0.000000 4.621746 1.419358 2.441081 0.000000 5.335033 1.519256 2.549460 2.559622 0.000000 1.829113 2.442393 1.407001 2.792669 3.837031 0.000000 4.103702 2.463587 2.823883 1.413024 3.859880 2.416361 0.000000 2.794864 2.863452 2.467593 2.457055 4.382469 1.407750 1.414057 0.000000 2.909056 2.188011 1.095109 3.440563 2.764333 2.173484 3.918840 3.451661 0.000000 5.718049 2.177913 3.435171 1.096325 2.764244 3.888971 2.176243 3.446242 4.349885 0.000000 5.343175 2.182257 2.722144 3.425788 1.104032 4.104141 4.610374 4.902755 2.536100 3.746009 0.000000 5.738005 2.175890 3.060350 3.103349 1.107456 4.316729 4.361894 4.874856 3.168683 3.226288 1.780712 0.000000 6.206105 2.179610 3.431163 2.715663 1.103972 4.596254 4.111158 4.902200 3.769980 2.503548 1.788354 1.781159 0.000000 4.965278 3.454161 3.919451 2.179189 4.737295 3.410950 1.095577 2.170642 5.014398 2.506218 5.559422 5.202651 4.813393 0.000000 2.925709 3.957072 3.455042 3.454807 5.476053 2.180318 2.192615 1.093688 4.347543 4.357789 5.974876 5.946586 5.978898 2.518674 0.000000 C7H7Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119.5279 AuxInfo=1/0/N:5,7,4,8,3,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClC3C3C3CC3C3C3HHHHHHH/rB:;s2;s2;s2;s1s3;s4;s6s7;s3;s4;s5;s5;s5;s7;s8;/rC:;;;;;;;;;;;;;;; 3.2357596 1.1362259 0.8454423 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 10919 LenC2= 2116 LenP2D= 7673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 9.85D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -730.385331092921 -730.424001554835 -0.038670461914 -730.531019556026 -0.107018001191 -730.527069822195 0.003949733830 -730.543461538021 -0.016391715826 -730.545074092652 -0.001612554630 -730.545090009260 -0.000015916608 -730.545097683105 -0.000007673845 -730.545150996632 -0.000053313528 -730.545150772555 0.000000224077 -730.545151056845 -0.000000284290 -730.545151147216 -0.000000090371 -730.545151150843 -0.000000003627 -730.545151150952 -0.000000000109 -730.545151150972 -0.000000000020 -730.545151150968 0.000000000004 -730.545151151 16 7.277819225448e+02 -2.493451085888e+03 6.488115042757e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14780177. IVT= 51184 IEndB= 51184 NGot= 939524096 MDV= 925673282 LenX= 925673282 LenY= 925662437 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14771813. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.74D-15 2.08D-09 XBig12= 2.11D+02 7.45D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.74D-15 2.08D-09 XBig12= 3.81D+01 9.34D-01. 45 vectors produced by pass 2 Test12= 4.74D-15 2.08D-09 XBig12= 4.03D-01 1.69D-01. 45 vectors produced by pass 3 Test12= 4.74D-15 2.08D-09 XBig12= 2.21D-04 1.81D-03. 29 vectors produced by pass 4 Test12= 4.74D-15 2.08D-09 XBig12= 2.04D-08 1.86D-05. 5 vectors produced by pass 5 Test12= 4.74D-15 2.08D-09 XBig12= 1.61D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 4.74D-15 2.08D-09 XBig12= 4.83D-16 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 216 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.464 -1.576 89.161 -0.211 -0.152 37.423 209.838 -8.657 174.170 -0.239 -0.178 54.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT273S 2017-04-16T02:30:28.000+02:00 -100.69936 -9.96679 -9.92972 -9.91902 -9.91866 -9.91721 -9.91238 -9.90073 -9.17840 -7.00408 -6.99048 -6.99015 -0.80778 -0.76148 -0.70731 -0.67004 -0.63043 -0.55345 -0.53059 -0.46642 -0.42886 -0.41083 -0.38368 -0.38220 -0.37696 -0.35089 -0.34023 -0.31841 -0.31374 -0.28383 -0.26575 -0.23118 -0.21876 -0.04835 -0.04475 -0.01294 0.08359 0.09480 0.10176 0.12889 0.13838 0.14869 0.15367 0.15936 0.17389 0.19770 0.22257 0.23833 0.24235 0.26769 0.28332 0.29269 0.32354 0.34016 0.34645 0.35349 0.36090 0.37182 0.38395 0.40106 0.40389 0.41559 0.42313 0.43160 0.47808 0.49529 0.51459 0.55411 0.61013 0.61384 0.62726 0.66476 0.69115 0.71170 0.76894 0.78129 0.87631 0.88970 0.91282 0.96053 0.99083 1.03305 1.04568 1.07395 1.09827 1.13788 1.22238 1.25794 1.27381 1.43842 5.87833 5.91011 5.91257 8.80321 22.26809 22.51092 22.54068 22.61455 22.64497 22.66362 22.76577 217.70376 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl C C C C C C C H H H H H H H -0.072494 0.462069 -0.365951 -0.398547 -0.797981 -0.064954 -0.194446 -0.242798 0.257424 0.234953 0.228706 0.239778 0.226567 0.230919 0.256755 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl C C C C C C C -0.072494 0.462069 -0.108528 -0.163593 -0.102930 -0.064954 0.036473 0.013958 0.00000 -9.72655631e-01 1.56442800e-01 2.48126559e-02 1.12464458e+02 -1.57605191e+00 8.91607755e+01 -2.11245038e-01 -1.51710939e-01 3.74230274e+01 -28.4185 -4.9334 -0.0017 -0.0013 -0.0011 2.0594 11.0964 170.0987 210.1875 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 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 -24.1624 170.0976 210.1872 218.1145 367.0347 389.0465 431.5409 510.0154 522.5598 665.9306 685.4450 780.0810 832.6812 875.7359 903.0363 976.9914 982.4018 991.1377 1046.7736 1073.0790 1095.2954 1176.9497 1218.2486 1290.9251 1371.7390 1398.0367 1414.0372 1466.1189 1471.4889 1474.1254 1577.2198 1609.8051 2977.7272 3059.7567 3088.9448 3128.0159 3148.8838 3151.9379 3174.5706 1.0205 4.8243 3.1812 4.7971 3.5021 7.1687 2.8769 4.7780 4.0756 7.0148 2.4469 1.3296 5.1710 1.3264 1.3495 1.3455 3.6801 1.6828 1.5567 2.1631 1.4638 1.0932 2.5372 1.3125 7.6766 1.2217 2.5477 2.2376 1.0606 1.1731 5.9169 6.7636 1.0386 1.0951 1.1000 1.0874 1.0932 1.0931 1.0975 0.0004 0.0822 0.0828 0.1345 0.2780 0.6393 0.3157 0.7323 0.6557 1.8328 0.6773 0.4767 2.1124 0.5993 0.6484 0.7567 2.0926 0.9740 1.0050 1.4675 1.0347 0.8922 2.2186 1.2887 8.5107 1.4068 3.0014 2.8338 1.3530 1.5020 8.6722 10.3271 5.4261 6.0405 6.1839 6.2688 6.3868 6.3981 6.5166 0.5599 1.2483 2.0369 0.4455 3.3348 4.1457 7.2502 0.7463 0.2783 13.7700 21.3802 61.1536 38.1625 7.1958 2.5937 0.3224 7.7703 1.2460 17.2760 22.7777 2.6376 1.1827 11.0035 0.0539 0.7645 12.7223 8.9030 17.9228 15.4427 38.1748 39.6840 33.6150 27.3016 21.0710 17.3680 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