Gaussian 09 GINC-KIMIK2068 CBGUSER 000139048 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.1284 0 1 AuxInfo=1/0/N:10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.2,2.2,3.2,4.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3/rA:18C3C3C3C3C3C3C2C2C2C2C2C2HHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s2;s3;s7;s8;s9;s4;s5;s6;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18777.inp" -scrdir="/scratch/" chk=000139048.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 000139048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (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 1 1 1 2 2 2 3 3 3 4 5 6 7 8 9 10 11 12 4 5 7 4 6 8 5 6 9 13 14 15 10 11 12 16 17 18 1.3948 1.3948 1.429 1.395 1.3949 1.429 1.395 1.395 1.4291 1.0889 1.0888 1.0888 1.2025 1.2025 1.2025 1.0649 1.065 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 4 4 6 5 5 6 1 1 2 1 1 3 2 2 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 5 7 7 6 8 8 6 9 9 2 13 13 3 14 14 3 15 15 119.9958 120.0027 120.0015 119.9998 120.0022 119.998 119.9993 119.9971 120.0035 120.0071 120.0002 119.9926 120.0051 119.9974 119.9975 119.9928 120.0083 119.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 2 3 7 8 9 1 2 3 7 8 9 7 8 9 10 11 12 7 8 9 10 11 12 10 11 12 16 17 18 10 11 12 16 17 18 13 13 14 13 13 14 13 13 14 13 13 14 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.9926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9969 179.9903 180.0003 179.9971 180.0078 179.9929 180.0043 180.0097 180.003 180.0028 180.005 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 5 5 7 7 4 4 7 7 6 6 8 8 4 4 8 8 6 6 9 9 5 5 9 9 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 4 4 4 4 6 6 6 6 5 5 5 5 6 6 6 6 2 13 2 13 3 14 3 14 1 13 1 13 3 15 3 15 1 14 1 14 2 15 2 15 0.0047 -179.9784 179.9816 -0.0015 -0.0095 179.9973 -179.9863 0.0205 0.0047 179.9878 -179.9535 0.0296 -0.0095 -179.9831 179.9487 -0.0249 0.0047 179.9979 179.991 -0.0158 0.0047 179.9784 -179.9815 -0.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3340 LenP2D= 12039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.48D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00566 0.00566 0.00566 0.00566 0.00567 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.03289 0.04701 0.04701 0.04701 0.04702 0.04702 0.08107 0.16000 0.16000 0.16000 0.23106 0.23473 0.23473 0.25000 0.25000 0.25126 0.34946 0.34950 0.35138 0.37870 0.37875 0.38041 0.38771 0.41122 0.41131 0.42531 0.42542 0.46464 0.46468 0.46487 0.47419 1.02756 1.03571 1.03588 RFO step: Lambda=-1.23334943D-08. 1 2 0.00047667 0.00000044 0.00000038 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 2.68455 2.68449 2.71530 2.68463 2.68445 2.71530 2.68457 2.68457 2.71532 2.06689 2.06680 2.06684 2.33279 2.33277 2.33278 2.03060 2.03056 2.03059 2.08616 2.09901 2.09801 2.08609 2.09828 2.09882 2.08626 2.09879 2.09813 2.10270 2.09018 2.09030 2.10254 2.09046 2.09019 2.10261 2.09028 2.09029 3.14304 3.14110 3.14238 3.14134 3.14143 3.14172 3.14162 3.14156 3.14157 3.14184 3.14126 3.14142 0.00001 -3.14159 3.14159 0.00000 0.00000 3.14158 -3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00001 0.00001 -3.14158 3.14159 0.00000 0.00000 -3.14158 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00004 -0.00005 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00006 0.00004 0.00001 -0.00006 0.00002 0.00004 -0.00006 0.00005 0.00001 0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00002 0.00006 -0.00002 -0.00003 0.00008 0.00005 -0.00004 0.00094 0.00096 -0.00086 -0.00010 0.00014 0.00007 -0.00101 0.00134 0.00071 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00004 0.00002 0.00001 -0.00004 0.00000 0.00002 -0.00004 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00009 0.00007 0.00003 -0.00009 0.00003 0.00006 -0.00010 0.00007 0.00003 0.00009 -0.00005 -0.00005 0.00009 -0.00005 -0.00004 0.00009 -0.00004 -0.00005 0.00008 0.00005 -0.00003 0.00096 0.00094 -0.00083 -0.00010 0.00013 0.00007 -0.00097 0.00129 0.00069 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 2.68455 2.68451 2.71527 2.68465 2.68445 2.71527 2.68457 2.68459 2.71528 2.06691 2.06682 2.06686 2.33276 2.33277 2.33277 2.03056 2.03054 2.03056 2.08607 2.09908 2.09804 2.08599 2.09831 2.09888 2.08617 2.09886 2.09816 2.10280 2.09013 2.09025 2.10263 2.09040 2.09015 2.10271 2.09023 2.09024 3.14312 3.14114 3.14234 3.14230 3.14238 3.14089 3.14152 3.14169 3.14164 3.14087 3.14256 3.14210 -0.00001 3.14159 3.14158 0.00000 0.00001 -3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14158 0.00000 -0.00001 3.14158 3.14159 -0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000009 0.002278 0.000477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.361686e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 2 3 3 3 4 5 6 7 8 9 10 11 12 4 5 7 4 6 8 5 6 9 13 14 15 10 11 12 16 17 18 1.4206 1.4206 1.4369 1.4206 1.4205 1.4369 1.4206 1.4206 1.4369 1.0938 1.0937 1.0937 1.2345 1.2344 1.2345 1.0745 1.0745 1.0745 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 4 4 5 4 4 6 5 5 6 1 1 2 1 1 3 2 2 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 5 7 7 6 8 8 6 9 9 2 13 13 3 14 14 3 15 15 119.5282 120.2645 120.2073 119.5239 120.2224 120.2537 119.5342 120.2518 120.214 120.4761 119.7585 119.7654 120.4667 119.7743 119.759 120.4709 119.764 119.765 -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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 2 3 7 8 9 1 2 3 7 8 7 8 9 10 11 12 7 8 9 10 11 10 11 12 16 17 18 10 11 12 16 17 13 13 14 13 13 14 13 13 14 13 13 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.0827 -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 = 0.0 179.9716 180.0451 179.9854 179.9907 180.0075 180.0015 179.998 179.999 180.0144 179.981 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 5 5 7 7 4 4 7 7 6 6 8 8 4 4 8 8 6 6 9 9 5 5 9 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 4 4 4 4 6 6 6 6 5 5 5 5 6 6 6 2 13 2 13 3 14 3 14 1 13 1 13 3 15 3 15 1 14 1 14 2 15 2 0.0004 180.0003 179.9999 -0.0001 -0.0002 -180.0006 -179.9997 -0.0001 -0.0005 -180.0004 -179.9997 0.0003 0.0004 180.0005 179.9996 -0.0003 0.0001 180.0005 -180.0004 -0.0001 -0.0002 -180.0003 180.0003 -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 0 144.1284 AuxInfo=1/0/N:10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.2,2.2,3.2,4.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3/rA:18C3C3C3C3C3C3C2C2C2C2C2C2HHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s2;s3;s7;s8;s9;s4;s5;s6;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.416119 0.000000 2.416130 2.416032 0.000000 1.394815 1.394978 2.789750 0.000000 1.394812 2.789772 1.395022 2.415837 0.000000 2.790000 1.394938 1.394957 2.416135 2.416184 0.000000 1.429037 3.722920 3.722934 2.445621 2.445603 4.219037 0.000000 3.722850 1.429001 3.722806 2.445724 4.218772 2.445637 4.891224 0.000000 3.722920 3.722944 1.429102 4.218852 2.445788 2.445810 4.891270 4.891330 0.000000 2.631554 4.875970 4.876062 3.541334 3.541419 5.421555 1.202517 5.962963 5.963123 0.000000 4.875869 2.631478 4.875876 3.541410 5.421250 3.541358 5.962941 1.202478 5.963142 6.973877 0.000000 4.875928 4.876103 2.631617 5.421367 3.541447 3.541637 5.962940 5.963265 1.202515 6.973997 6.974340 0.000000 2.156366 2.156432 3.878616 1.088866 3.402676 3.402902 2.670127 2.670124 5.307718 3.518523 3.518511 6.510233 0.000000 2.156296 3.878592 2.156486 3.402615 1.088820 3.402941 2.670032 5.307593 2.670193 3.518617 6.510070 3.518520 4.301786 0.000000 3.878813 2.156518 2.156434 3.402965 3.402953 1.088812 5.307850 2.670251 2.670277 6.510367 3.518724 3.518913 4.302071 4.302041 0.000000 3.696494 5.913578 5.913711 4.556888 4.557018 6.486494 2.267457 6.947921 6.948149 1.064939 7.914021 7.914216 4.409588 4.409775 7.575306 0.000000 5.913507 3.696457 5.913564 4.556990 6.486229 4.556983 6.947924 2.267457 6.948222 7.914038 1.064979 7.914653 4.409589 7.575049 4.409894 8.818298 0.000000 5.913558 5.913758 3.696573 6.486323 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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 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 1.17427 0.81394 0.76130 0.36198 0.94645 0.90511 0.80350 -0.27269 -0.04064 0.21470 1.17427 0.81394 0.76129 0.36216 0.92392 0.92756 0.80346 -0.14631 -0.16685 0.21479 1.17427 0.81394 0.76128 0.36227 0.90688 0.94453 0.80345 -0.05086 -0.26235 0.21475 1.17433 0.81384 0.75119 0.59409 0.95503 0.91876 0.75938 0.23568 0.14153 0.22184 1.17433 0.81384 0.75119 0.59408 0.93868 0.93511 0.75936 0.19315 0.18407 0.22187 1.17433 0.81384 0.75120 0.59407 0.91700 0.95677 0.75936 0.13699 0.24020 0.22187 1.17448 0.81371 0.76671 0.20330 0.81745 0.96459 0.80776 0.17389 -0.03457 0.18027 1.17448 0.81371 0.76671 0.20322 0.89755 0.88453 0.80777 0.06040 0.07888 0.18024 1.17448 0.81371 0.76670 0.20342 0.95810 0.82394 0.80776 -0.02548 0.16467 0.18026 1.17451 0.81403 0.74573 0.52400 0.80401 0.98579 0.78785 0.23972 0.16241 0.22469 1.17451 0.81403 0.74573 0.52400 0.90294 0.88686 0.78786 0.19767 0.20445 0.22468 1.17451 0.81403 0.74573 0.52404 0.97779 0.81202 0.78785 0.16582 0.23630 0.22470 0.51436 0.20593 0.51437 0.20590 0.51437 0.20588 0.50261 0.21305 0.50259 0.21310 0.50260 0.21305 -0.0003 0.0001 -0.0012 0.0012 -57.1324 -57.1344 -72.5759 -0.0005 -0.0006 0.0011 5.1485 5.1465 -10.2950 -0.0005 -0.0006 0.0011 24.8335 31.6276 0.0072 -24.8411 -31.6209 -0.0301 -0.0011 0.0000 -0.0222 -0.0028 -1205.4296 -1205.4454 -80.0311 0.0348 -0.0621 -0.0409 -0.0403 -0.0018 -0.0038 -401.8365 -306.7680 -306.7428 0.0833 0.0553 -0.0010 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.2,2.2,3.2,4.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3/rA:18C3C3C3C3C3C3C2C2C2C2C2C2HHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s2;s3;s7;s8;s9;s4;s5;s6;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.466473 0.000000 2.466299 2.466334 0.000000 1.420601 1.420646 2.841041 0.000000 1.420568 2.841277 1.420611 2.454655 0.000000 2.841196 1.420548 1.420611 2.454622 2.454776 0.000000 1.436876 3.779972 3.779371 2.477953 2.477213 4.278072 0.000000 3.779620 1.436876 3.779769 2.477469 4.278153 2.477772 4.955352 0.000000 3.779736 3.779442 1.436886 4.277927 2.477812 2.477343 4.954955 4.955044 0.000000 2.671333 4.963777 4.962116 3.603291 3.601142 5.512528 1.234457 6.056830 6.054705 0.000000 4.962677 2.671326 4.963253 3.601835 5.512603 3.602673 6.055656 1.234450 6.055972 7.094189 0.000000 4.963310 4.962395 2.671339 5.512379 3.602826 3.601564 6.056020 6.055147 1.234453 7.092605 7.092961 0.000000 2.181016 2.181132 3.934795 1.093753 3.445509 3.445534 2.703420 2.702737 5.371680 3.578555 3.576075 6.606133 0.000000 2.181119 3.934983 2.180992 3.445578 1.093706 3.445570 2.702491 5.371859 2.703169 3.575030 6.606309 3.577720 4.349094 0.000000 3.934920 2.181005 2.181072 3.445513 3.445628 1.093724 5.371797 2.703234 2.702520 6.606252 3.577584 3.575584 4.349087 4.349049 0.000000 3.745879 6.010790 6.008664 4.628296 4.625657 6.587074 2.309004 7.051480 7.048501 1.074546 8.043270 8.040660 4.480114 4.475601 7.680798 0.000000 6.009289 3.745854 6.010168 4.626413 6.587131 4.627584 7.049615 2.308978 7.050434 8.042532 1.074528 8.041763 4.476802 7.680837 4.478965 8.955728 0.000000 6.010281 6.008971 3.745882 6.586923 4.627794 4.626099 7.050567 7.049011 2.308997 8.041464 8.041096 1.074544 7.680676 4.479198 4.476211 8.953555 8.953941 0.000000 0.8840290 0.8836771 0.4419265 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3334 LenP2D= 11977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 8.54D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -459.880748909465 -459.950658280785 -0.069909371320 -460.018039631575 -0.067381350790 -459.957649161956 0.060390469619 -460.017247648167 -0.059598486211 -460.024723748628 -0.007476100461 -460.024731316990 -0.000007568362 -460.024732115273 -0.000000798284 -460.024701217029 0.000030898244 -460.024701242403 -0.000000025375 -460.024701254934 -0.000000012530 -460.024701309307 -0.000000054373 -460.024701309973 -0.000000000666 -460.024701310025 -0.000000000052 -460.024701310033 -0.000000000008 -460.024701310 15 4.583046122430e+02 -2.123451719087e+03 6.771944499589e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02563078e-04 5.66464389e-05 -4.56376442e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.004297128 0.019004166 -0.000023987 -0.014208836 -0.013222221 -0.000043946 0.018557666 -0.005706197 0.000002095 -0.015877421 0.004773754 0.000003172 0.012225101 0.011216583 0.000022479 0.003670677 -0.016047092 -0.000010991 0.012237513 -0.054283502 0.000034166 0.040930468 0.037803293 0.000066325 -0.053195913 0.016543054 0.000024406 -0.012677523 0.056214423 -0.000017437 -0.042441813 -0.039182335 -0.000028237 0.055048393 -0.017119007 -0.000022719 -0.002893260 0.000906220 0.000003586 0.002242837 0.002045399 -0.000008062 0.000661738 -0.002975042 0.000007980 -0.001459386 0.006480434 -0.000002430 -0.004852788 -0.004483669 -0.000005893 0.006329674 -0.001968262 -0.000000508 0.056214423 0.019906679 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.033918408724 -460.034211664268 -0.000293255544 -460.034130128898 0.000081535370 -460.034221522286 -0.000091393388 -460.034225695696 -0.000004173411 -460.034226081690 -0.000000385994 -460.034226122627 -0.000000040937 -460.034226105286 0.000000017341 -460.034226160471 -0.000000055185 -460.034226167038 -0.000000006567 -460.034226167611 -0.000000000573 -460.034226167626 -0.000000000015 -460.034226167643 -0.000000000017 -460.034226168 13 4.574694521625e+02 -2.106093281661e+03 6.689853265272e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 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 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 -9.953123 -9.953118 -9.953115 -9.931909 -9.931903 -9.931879 -9.926548 -9.926539 -9.926518 -9.918312 -9.918306 -9.918292 -0.814047 -0.740637 -0.740617 -0.687621 -0.670879 -0.670871 -0.591513 -0.591508 -0.549592 -0.484706 -0.484692 -0.469985 -0.449969 -0.444828 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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 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 1.17432 0.81400 0.75870 0.39497 0.93293 0.89413 0.79937 -0.25396 -0.05365 0.21980 1.17432 0.81400 0.75870 0.39499 0.91186 0.91520 0.79935 -0.14506 -0.16250 0.21984 1.17432 0.81400 0.75870 0.39500 0.89579 0.93125 0.79936 -0.06234 -0.24527 0.21980 1.17439 0.81388 0.75119 0.61347 0.94688 0.90441 0.75148 0.22351 0.12855 0.22847 1.17439 0.81388 0.75120 0.61343 0.92771 0.92363 0.75147 0.18057 0.17160 0.22848 1.17439 0.81388 0.75121 0.61341 0.90241 0.94892 0.75148 0.12410 0.22802 0.22847 1.17451 0.81380 0.76576 0.24923 0.80967 0.95050 0.80012 0.18228 -0.04488 0.18796 1.17451 0.81380 0.76576 0.24918 0.88633 0.87384 0.80012 0.05861 0.07881 0.18795 1.17451 0.81380 0.76575 0.24929 0.94420 0.81600 0.80012 -0.03468 0.17199 0.18796 1.17454 0.81409 0.74843 0.53678 0.79393 0.97107 0.78021 0.24482 0.15553 0.23258 1.17454 0.81409 0.74843 0.53676 0.89035 0.87465 0.78021 0.19626 0.20408 0.23258 1.17454 0.81409 0.74842 0.53680 0.96314 0.80187 0.78021 0.15952 0.24083 0.23259 0.51174 0.21414 0.51176 0.21407 0.51175 0.21410 0.49747 0.21884 0.49748 0.21884 0.49747 0.21883 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C C C C C H H H H H H 0.319394 0.319306 0.319397 -0.536232 -0.536349 -0.536282 0.111045 0.111074 0.111074 -0.451970 -0.451957 -0.452027 0.274119 0.274177 0.274152 0.283690 0.283684 0.283702 0.00000 1.92898037e-04 -5.85737053e-05 -1.54441450e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 -0.0001 -0.0004 0.0006 -56.8074 -56.7983 -73.4060 0.0041 0.0020 -0.0001 5.5298 5.5389 -11.0687 0.0041 0.0020 -0.0001 26.9343 34.4016 0.0279 -26.8964 -34.4141 0.0046 0.0051 -0.0024 -0.0028 -0.0044 -1229.5624 -1229.5970 -82.0422 -0.1086 0.0423 0.0618 -0.0303 0.0163 -0.0152 -409.9235 -319.3434 -319.4232 0.0138 0.0328 -0.0421 0 -460.0342262 7.865E-9 1.634E-5 4.1112566,4.1180706,-8.2293273,0.003062,0.0015215,-0.0000541 C01 [X(C12H6)] 0.0001929 -0.0000586 -0.0001544 @ -0.000025598 0.000048971 0.000001464 -0.000029588 -0.000044324 0.000001709 0.000054296 -0.000001736 -0.000002596 0.000037659 -0.000007844 0.000000955 -0.000023225 -0.000029182 0.000000133 -0.000011837 0.000035004 0.000000624 -0.000004334 0.000011752 -0.000000878 0.000002540 -0.000000813 -0.000001010 0.000004625 0.000000108 0.000000904 -0.000008958 -0.000008204 -0.000005294 -0.000000734 -0.000004823 -0.000007025 0.000000972 0.000003650 0.000003748 -0.000005686 -0.000002266 0.000000211 0.000000258 0.000006513 0.000000309 0.000005251 -0.000003660 0.000000168 -0.000001109 -0.000015506 0.000004051 0.000014367 -0.000000150 0.000005374 -0.000008898 0.000012509 -0.000002845 144.1284 AuxInfo=1/0/N:10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.2,2.2,3.2,4.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3/rA:18C3C3C3C3C3C3C2C2C2C2C2C2HHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s2;s3;s7;s8;s9;s4;s5;s6;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000139048 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C12H6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.2,2.2,3.2,4.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3/rA:18C3C3C3C3C3C3C2C2C2C2C2C2HHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s2;s3;s7;s8;s9;s4;s5;s6;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22911.inp" -scrdir="/scratch/" chk=000139048-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 000139048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (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| 0.000104 0.000027 0.004745 0.001457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.922476e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 519.6043045976 132 312 132 39 39 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.2,2.2,3.2,4.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3/rA:18C3C3C3C3C3C3C2C2C2C2C2C2HHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s2;s3;s7;s8;s9;s4;s5;s6;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.466473 0.000000 2.466299 2.466333 0.000000 1.420601 1.420646 2.841041 0.000000 1.420569 2.841276 1.420611 2.454655 0.000000 2.841196 1.420548 1.420611 2.454623 2.454775 0.000000 1.436877 3.779972 3.779371 2.477953 2.477214 4.278073 0.000000 3.779619 1.436877 3.779769 2.477469 4.278153 2.477773 4.955352 0.000000 3.779736 3.779442 1.436886 4.277927 2.477812 2.477342 4.954955 4.955044 0.000000 2.671333 4.963777 4.962115 3.603290 3.601142 5.512528 1.234457 6.056829 6.054704 0.000000 4.962677 2.671326 4.963253 3.601835 5.512602 3.602673 6.055656 1.234450 6.055972 7.094188 0.000000 4.963310 4.962395 2.671339 5.512379 3.602826 3.601563 6.056020 6.055148 1.234453 7.092605 7.092961 0.000000 2.181016 2.181131 3.934794 1.093753 3.445509 3.445534 2.703420 2.702737 5.371680 3.578554 3.576075 6.606132 0.000000 2.181119 3.934982 2.180992 3.445578 1.093706 3.445569 2.702491 5.371859 2.703169 3.575029 6.606308 3.577720 4.349094 0.000000 3.934920 2.181005 2.181072 3.445513 3.445627 1.093724 5.371796 2.703235 2.702519 6.606252 3.577584 3.575584 4.349086 4.349048 0.000000 3.745879 6.010789 6.008664 4.628295 4.625657 6.587074 2.309003 7.051479 7.048501 1.074546 8.043269 8.040660 4.480113 4.475601 7.680797 0.000000 6.009289 3.745854 6.010168 4.626413 6.587130 4.627585 7.049615 2.308978 7.050434 8.042531 1.074528 8.041763 4.476802 7.680836 4.478965 8.955728 0.000000 6.010281 6.008971 3.745882 6.586923 4.627793 4.626099 7.050567 7.049011 2.308997 8.041463 8.041096 1.074544 7.680675 4.479198 4.476211 8.953554 8.953941 0.000000 C12H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:1.2,2.2,3.2,4.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3/rA:18C3C3C3C3C3C3C2C2C2C2C2C2HHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s2;s3;s7;s8;s9;s4;s5;s6;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.8840290 0.8836772 0.4419265 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= 3570 NPrTT= 18798 LenC2= 3334 LenP2D= 11977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 8.54D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -459.910582092009 -459.969727774392 -0.059145682383 -460.019769242672 -0.050041468279 -459.839921469025 0.179847773647 -460.008843586676 -0.168922117651 -460.033813308039 -0.024969721363 -460.034164720901 -0.000351412862 -460.034167714130 -0.000002993229 -460.034209169365 -0.000041455234 -460.034209222756 -0.000000053392 -460.034209197171 0.000000025586 -460.034209296035 -0.000000098864 -460.034209296252 -0.000000000217 -460.034209296466 -0.000000000213 -460.034209296487 -0.000000000021 -460.034209296494 -0.000000000007 -460.034209296 16 4.574696527637e+02 -2.106093794733e+03 6.689856280751e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712801. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.36D-15 1.75D-09 XBig12= 5.04D+02 1.16D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.36D-15 1.75D-09 XBig12= 1.18D+02 2.03D+00. 54 vectors produced by pass 2 Test12= 6.36D-15 1.75D-09 XBig12= 2.08D+00 2.42D-01. 54 vectors produced by pass 3 Test12= 6.36D-15 1.75D-09 XBig12= 1.56D-03 4.93D-03. 43 vectors produced by pass 4 Test12= 6.36D-15 1.75D-09 XBig12= 6.13D-07 1.14D-04. 10 vectors produced by pass 5 Test12= 6.36D-15 1.75D-09 XBig12= 8.38D-11 1.28D-06. 2 vectors produced by pass 6 Test12= 6.36D-15 1.75D-09 XBig12= 2.54D-14 2.11D-08. 1 vectors produced by pass 7 Test12= 6.36D-15 1.75D-09 XBig12= 8.41D-17 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 272 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.913 -0.002 186.838 -0.001 0.004 47.253 380.702 0.000 380.493 -0.002 0.011 65.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT524.500S 2017-07-12T08:45:20.000+02:00 -9.95311 -9.95311 -9.95311 -9.93190 -9.93189 -9.93187 -9.92654 -9.92654 -9.92652 -9.91831 -9.91830 -9.91829 -0.81404 -0.74063 -0.74061 -0.68762 -0.67088 -0.67087 -0.59151 -0.59150 -0.54959 -0.48470 -0.48469 -0.46998 -0.44997 -0.44482 -0.42216 -0.42213 -0.37013 -0.34580 -0.34578 -0.30796 -0.30795 -0.25924 -0.25924 -0.25050 -0.25020 -0.22133 -0.22133 -0.08402 -0.08401 -0.02133 -0.00950 -0.00950 0.00876 0.05999 0.06000 0.07735 0.08946 0.08947 0.10252 0.11027 0.11731 0.11732 0.14700 0.14702 0.16655 0.18762 0.18764 0.21589 0.21876 0.24269 0.24275 0.24379 0.27129 0.27129 0.29871 0.29875 0.30876 0.32247 0.32532 0.32535 0.33831 0.33837 0.35001 0.35850 0.35885 0.35888 0.37416 0.41207 0.41696 0.41700 0.41767 0.41773 0.45205 0.45213 0.51526 0.51536 0.52158 0.54396 0.54399 0.55595 0.57801 0.60056 0.61079 0.62706 0.62712 0.77930 0.78586 0.78594 0.84492 0.84497 0.84807 0.89224 0.89228 0.91905 0.95623 0.97781 0.97781 1.00808 1.00813 1.07374 1.13124 1.13129 1.27347 1.27354 1.30278 1.31334 1.31336 1.41218 22.21619 22.41641 22.41642 22.53734 22.61833 22.61834 22.69637 22.69639 22.74374 22.75477 22.75477 22.76846 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C C C C C H H H H H H 0.319432 0.319422 0.319412 -0.536316 -0.536375 -0.536342 0.111135 0.111084 0.111027 -0.452048 -0.451974 -0.451950 0.274115 0.274161 0.274139 0.283700 0.283688 0.283687 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.319432 0.319422 0.319412 -0.262201 -0.262213 -0.262203 0.111135 0.111084 0.111027 -0.168348 -0.168286 -0.168263 0.00000 1.81117257e-05 2.64964335e-04 1.54289436e-04 1.86912841e+02 -1.91273664e-03 1.86837518e+02 -9.96316511e-04 4.17881492e-03 4.72525501e+01 -5.8637 -0.0009 0.0002 0.0004 3.8377 6.6604 97.4688 102.6443 103.0188 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 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 97.4687 102.6439 103.0187 158.3183 158.8011 183.1297 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