Gaussian 09 GINC-KIMIK2098 CBGUSER 000138292 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 233.21020959999987 0 1 AuxInfo=1/0/N:12,9,13,10,8,7,11,14,3,4,5,6,2,1/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:19SSFFFO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1;s2s7;s7;s8;s6s10;s9;s1s12;s3s4s5s11;s10;s9;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15522.inp" -scrdir="/scratch/" chk=000138292.chk nprocshared=8 mem=21GB #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 000138292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 19 19 19 16 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 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 0 0 1 1 1 0 0 0 0 0 0 0 0 0 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 1 2 2 3 4 5 6 7 7 8 9 9 10 10 11 12 12 13 7 13 8 19 14 14 14 11 8 9 10 12 16 11 15 14 13 17 18 1.7041 1.7124 1.7474 1.3416 1.3573 1.3571 1.3573 1.227 1.4283 1.3672 1.3453 1.4247 1.083 1.4983 1.0885 1.5024 1.3775 1.0822 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 1 1 8 2 2 7 7 7 12 8 8 11 6 6 10 9 9 13 1 1 12 3 3 3 4 4 5 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 19 8 9 9 7 10 10 12 16 16 11 15 15 10 14 14 13 17 17 12 18 18 4 5 11 5 11 11 91.3069 98.9466 118.8946 113.0874 128.018 116.4253 120.599 122.9756 111.4996 124.3281 124.1723 126.9054 118.5156 114.5682 123.2651 121.0735 115.6613 112.0639 124.5851 123.351 112.0422 120.3373 127.6204 106.9169 106.7838 111.9182 106.7844 112.0001 112.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 19 19 1 1 9 9 1 1 8 8 2 2 7 7 7 7 16 16 8 8 15 15 6 6 6 10 10 10 9 9 17 17 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 7 7 13 13 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 14 14 13 13 13 13 8 9 12 18 7 10 2 10 2 10 12 16 12 16 11 15 11 15 13 17 13 17 6 14 6 14 3 4 5 3 4 5 1 18 1 18 -179.997 -0.0079 0.0098 180.0 0.2852 -179.6092 -89.9108 89.9809 90.1019 -90.0064 0.004 -179.989 179.9919 -0.0011 -0.1124 178.624 -179.9998 -1.2634 0.0035 179.9975 179.9965 -0.0095 -30.0862 150.025 151.1346 -28.7542 -179.88 60.0633 -59.9375 0.0114 -120.0453 119.954 -0.0093 -179.9986 179.9966 0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 114 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= 5253 NPrTT= 26413 LenC2= 4559 LenP2D= 14881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.30D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00782 0.01036 0.01725 0.01863 0.01976 0.01994 0.02080 0.02223 0.02303 0.02610 0.03424 0.03942 0.04470 0.10688 0.10934 0.14161 0.15384 0.15670 0.16008 0.17030 0.17486 0.21001 0.21870 0.22887 0.23150 0.23215 0.25321 0.25732 0.25819 0.26690 0.27676 0.28223 0.29757 0.31477 0.33402 0.34414 0.35702 0.35845 0.36023 0.36966 0.40263 0.41336 0.44783 0.45925 0.49088 0.50553 0.51064 0.56021 0.66023 0.83473 RFO step: Lambda=-3.47535432D-07. 1 2 3 0.00142604 0.00000169 0.00000000 0.00000159 0.00000059 0.00000059 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 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 3.44283 3.37227 3.44475 2.63608 2.68690 2.68419 2.63577 2.39704 2.75466 2.64481 2.62876 2.71207 2.06512 2.73242 2.06910 2.94314 2.62378 2.06334 2.05754 1.57691 1.64338 2.09681 1.92004 2.26619 2.06517 2.08937 2.12863 1.99301 2.14676 2.14167 2.16195 2.06717 2.05391 2.20319 2.07369 2.00609 1.97756 2.15688 2.14870 1.95725 2.07650 2.24940 1.85267 1.87335 1.95332 1.87458 1.93514 1.96890 -3.12370 0.00152 0.00067 -3.13392 0.20518 -2.94014 -2.67986 0.46556 0.48177 -2.65600 -0.00335 -3.08310 3.11980 0.04005 0.02345 -3.09871 -3.12202 0.03901 0.00400 -3.12846 3.08396 -0.04850 -0.10247 3.01676 3.01982 -0.14413 -2.45350 1.76468 -0.33863 0.70868 -1.35633 2.82355 -0.00270 3.13103 3.12982 -0.01964 0.00003 0.00001 -0.00004 0.00000 0.00009 -0.00014 0.00004 0.00017 -0.00007 -0.00002 -0.00016 0.00000 0.00001 -0.00004 0.00001 0.00009 -0.00002 0.00001 0.00001 0.00000 0.00013 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00006 -0.00005 0.00004 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00003 -0.00003 0.00000 -0.00002 -0.00004 0.00006 -0.00004 0.00001 0.00001 -0.00006 0.00009 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00004 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00003 0.00001 -0.00004 0.00000 -0.00005 -0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00010 -0.00002 -0.00006 0.00005 -0.00002 -0.00003 0.00000 0.00012 -0.00006 -0.00005 -0.00001 0.00009 -0.00002 0.00008 0.00001 -0.00004 -0.00005 -0.00001 0.00001 0.00002 0.00015 0.00012 -0.00005 -0.00006 -0.00005 0.00001 0.00004 0.00002 0.00002 -0.00005 -0.00003 0.00000 0.00003 -0.00010 -0.00007 0.00015 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00007 0.00002 -0.00018 0.00011 -0.00024 0.00018 -0.00010 -0.00026 0.00028 0.00036 0.00012 0.00004 -0.00039 -0.00047 -0.00021 -0.00002 0.00026 0.00046 -0.00005 -0.00014 0.00003 -0.00006 0.00014 0.00010 -0.00005 -0.00009 -0.00046 -0.00066 -0.00037 -0.00057 -0.00146 -0.00134 -0.00132 -0.00128 -0.00116 -0.00113 0.00000 0.00017 0.00004 0.00022 0.00000 0.00002 -0.00008 -0.00006 0.00021 -0.00037 0.00027 0.00016 -0.00009 0.00000 -0.00018 -0.00002 0.00006 -0.00026 0.00005 0.00022 0.00003 0.00004 0.00002 0.00005 0.00050 -0.00011 -0.00001 0.00012 0.00016 -0.00004 -0.00012 -0.00003 0.00044 -0.00033 0.00031 -0.00014 -0.00018 0.00002 -0.00022 0.00018 0.00009 -0.00012 0.00003 -0.00009 -0.00028 0.00038 -0.00002 -0.00004 0.00010 -0.00031 0.00052 -0.00026 0.00028 -0.00004 -0.00005 0.00008 -0.00112 -0.00139 0.00007 0.00034 0.00047 0.00075 0.00013 -0.00122 -0.00024 -0.00159 0.00000 0.00057 -0.00027 0.00029 -0.00017 0.00045 0.00120 0.00182 0.00037 -0.00101 -0.00018 -0.00157 -0.00171 -0.00209 -0.00188 -0.00044 -0.00082 -0.00061 0.00013 -0.00002 -0.00048 -0.00063 0.00010 0.00000 -0.00014 -0.00001 0.00019 -0.00039 0.00027 0.00029 -0.00015 -0.00005 -0.00019 0.00007 0.00004 -0.00018 0.00006 0.00017 -0.00002 0.00003 0.00004 0.00007 0.00065 0.00001 -0.00006 0.00005 0.00011 -0.00003 -0.00009 -0.00001 0.00046 -0.00038 0.00028 -0.00014 -0.00015 -0.00008 -0.00029 0.00034 0.00009 -0.00014 0.00004 -0.00010 -0.00030 0.00040 -0.00005 -0.00003 0.00017 -0.00029 0.00034 -0.00015 0.00004 0.00013 -0.00015 -0.00018 -0.00084 -0.00103 0.00019 0.00038 0.00008 0.00028 -0.00008 -0.00123 0.00002 -0.00113 -0.00004 0.00042 -0.00024 0.00023 -0.00003 0.00055 0.00115 0.00173 -0.00009 -0.00168 -0.00055 -0.00214 -0.00317 -0.00344 -0.00320 -0.00171 -0.00198 -0.00174 0.00013 0.00016 -0.00044 -0.00042 3.44292 3.37226 3.44461 2.63607 2.68709 2.68379 2.63604 2.39733 2.75451 2.64476 2.62857 2.71214 2.06516 2.73225 2.06916 2.94332 2.62376 2.06337 2.05757 1.57698 1.64403 2.09682 1.91998 2.26625 2.06529 2.08934 2.12855 1.99300 2.14722 2.14129 2.16223 2.06703 2.05377 2.20311 2.07340 2.00643 1.97766 2.15675 2.14874 1.95715 2.07621 2.24980 1.85262 1.87332 1.95349 1.87429 1.93548 1.96874 -3.12366 0.00166 0.00052 -3.13410 0.20434 -2.94118 -2.67967 0.46594 0.48185 -2.65572 -0.00344 -3.08434 3.11982 0.03892 0.02340 -3.09829 -3.12226 0.03923 0.00397 -3.12791 3.08511 -0.04678 -0.10256 3.01508 3.01927 -0.14627 -2.45667 1.76124 -0.34183 0.70696 -1.35831 2.82181 -0.00256 3.13119 3.12937 -0.02006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000045 0.006744 0.001426 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.152521e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 5 6 7 7 8 9 9 10 10 11 12 12 13 7 13 8 19 14 14 14 11 8 9 10 12 16 11 15 14 13 17 18 1.8219 1.7845 1.8229 1.395 1.4218 1.4204 1.3948 1.2685 1.4577 1.3996 1.3911 1.4352 1.0928 1.4459 1.0949 1.5574 1.3884 1.0919 1.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 7 8 1 1 8 2 2 7 7 7 12 8 8 11 6 6 10 9 9 13 1 1 12 3 3 3 4 4 5 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 19 8 9 9 7 10 10 12 16 16 11 15 15 10 14 14 13 17 17 12 18 18 4 5 11 5 11 11 90.3501 94.1588 120.1384 110.01 129.8434 118.3258 119.7122 121.9617 114.1912 123.0005 122.7087 123.8704 118.4403 117.6805 126.2333 118.814 114.9408 113.306 123.5803 123.1115 112.1423 118.9749 128.8814 106.1503 107.335 111.9172 107.4057 110.8754 112.8094 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 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 13 13 7 7 19 19 1 1 9 9 1 1 8 8 2 2 7 7 7 7 16 16 8 8 15 15 6 6 6 10 10 10 9 9 17 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 7 7 13 13 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 14 14 13 13 13 8 9 12 18 7 10 2 10 2 10 12 16 12 16 11 15 11 15 13 17 13 17 6 14 6 14 3 4 5 3 4 5 1 18 1 -178.9747 0.0873 0.0384 -179.5606 11.7561 -168.4579 -153.5445 26.6745 27.6034 -152.1775 -0.1922 -176.6489 178.7513 2.2946 1.3435 -177.5432 -178.8785 2.2348 0.2294 -179.2474 176.6978 -2.7791 -5.8714 172.8475 173.0231 -8.258 -140.5752 101.1087 -19.402 40.6042 -77.7119 161.7773 -0.1544 179.395 179.3252 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.21020959999987 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0.17351 0.06741 0.05793 -0.09978 -0.00936 -0.11637 0.01342 -0.02868 -0.01675 0.00444 0.44309 0.12182 -0.18220 -0.20156 -0.01596 -0.01628 -0.00490 -0.00004 -0.00469 -0.00110 -0.01274 0.01937 0.00895 -0.00972 -0.00064 0.01129 -0.03920 -0.04020 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74103 1.22737 0.97734 1.00723 1.09661 0.82577 1.79511 1.80192 1.80131 0.21037 0.20978 0.20928 0.67038 0.75222 0.75253 0.36218 0.64086 0.52767 0.74104 1.22735 0.97756 1.00734 1.08898 0.89749 1.79608 1.79560 1.80593 0.21003 0.21131 0.20979 0.69022 0.66522 0.79594 0.49063 0.46277 0.81762 1.13097 0.86127 1.02935 0.89773 1.37389 1.15890 1.40640 0.46178 0.32169 0.49548 1.13099 0.86126 1.03125 0.90071 1.32203 1.41424 1.19628 0.43170 0.48942 0.34837 1.13098 0.86126 1.03076 0.90071 1.27118 1.41618 1.24615 0.39836 0.49277 0.38246 1.13254 0.85910 0.98298 0.85748 1.33489 1.09379 0.94333 0.40191 0.20113 0.32620 1.17418 0.81389 0.74109 0.57629 0.92521 0.87347 0.88746 -0.03815 0.19648 0.07648 1.17434 0.81379 0.74777 0.62734 0.95922 0.86072 0.79984 0.05678 -0.06739 0.20529 1.17436 0.81411 0.75371 0.48519 0.88242 0.83905 0.91233 0.04079 0.19232 0.14219 1.17430 0.81405 0.74872 0.49717 0.88130 0.93380 0.82881 -0.00312 0.12701 0.23454 1.17448 0.81392 0.79402 0.33903 0.92849 0.86924 0.73052 0.10838 0.02561 0.17016 1.17438 0.81423 0.75963 0.43934 0.91208 0.81963 0.89597 0.11830 0.15206 0.05476 1.17432 0.81419 0.76089 0.61176 0.87606 0.87919 0.89897 0.14863 0.27097 0.11503 1.17467 0.81378 0.82673 0.23994 0.82655 0.82121 0.72205 0.09251 0.08783 0.07340 0.50900 0.21651 0.51356 0.20576 0.51456 0.22633 0.50951 0.21112 0.51352 0.35230 -6.2507 0.6730 0.2475 6.2917 -90.8715 -96.4088 -91.2966 2.7893 -0.3303 0.7569 1.9875 -3.5499 1.5624 2.7893 -0.3303 0.7569 -3.3943 36.5730 48.2593 8.6893 30.4893 15.6628 18.9418 10.4828 5.4074 4.5513 -3703.0687 -865.8484 -429.0229 -84.9508 -103.8773 66.5587 -3.2920 -89.0369 -28.8496 -783.7942 -687.7134 -209.4046 -28.3978 -2.3272 9.2757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.21020959999987 AuxInfo=1/0/N:12,9,13,10,8,7,11,14,3,4,5,6,2,1/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:19SSFFFO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1;s2s7;s7;s8;s6s10;s9;s1s12;s3s4s5s11;s10;s9;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.479367 0.000000 5.137226 5.398678 0.000000 5.414444 5.266362 2.272168 0.000000 6.691528 5.419623 2.269118 2.268985 0.000000 5.519108 2.793321 3.539431 3.274194 2.744841 0.000000 1.821865 2.823017 5.098929 5.406265 6.215277 4.430425 0.000000 2.847971 1.822882 4.219076 4.382269 4.946595 2.975970 1.457704 0.000000 2.650101 3.322281 6.374153 6.786814 7.455698 5.469022 1.399576 2.588040 0.000000 3.196383 2.787772 2.848072 3.144248 3.729207 2.422380 2.491348 1.391078 3.787307 0.000000 4.608304 3.124112 2.469905 2.453524 2.460760 1.268461 3.840848 2.503559 5.059217 1.445937 0.000000 2.641979 4.722804 7.191599 7.655868 8.535481 6.759551 2.380064 3.798958 1.435164 4.824252 6.202960 0.000000 1.784526 5.289705 6.762893 7.179960 8.328921 6.906645 2.558018 3.981164 2.358861 4.698068 6.136898 1.388445 0.000000 5.333260 4.675758 1.421845 1.420410 1.394791 2.436992 5.010116 3.853285 6.317569 2.532900 1.557444 7.307780 7.007795 0.000000 2.770713 3.795960 2.463731 3.118074 3.978499 3.357056 2.698441 2.141190 4.027519 1.094921 2.181855 4.795079 4.393993 2.653913 0.000000 3.709172 3.080475 6.869515 7.309115 7.719145 5.503593 2.195244 2.935998 1.092813 4.234415 5.325807 2.224618 3.382810 6.711771 4.673371 0.000000 3.695143 5.484653 8.224361 8.737971 9.554643 7.694136 3.406687 4.773158 2.232787 5.857734 7.209846 1.091873 2.185466 8.355006 5.856583 2.629999 0.000000 2.500499 6.362465 7.449919 7.872196 9.147018 7.891788 3.618524 5.011400 3.414368 5.613775 7.052230 2.238557 1.088801 7.796530 5.176964 4.394710 2.669251 0.000000 4.312151 1.394953 6.474026 6.320536 6.730450 4.162246 2.632204 2.374366 2.610402 3.676923 4.346533 3.916290 4.694697 5.864581 4.509616 2.228022 4.526312 5.744576 0.000000 0.9423413 0.2859346 0.2320832 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= 162 163 163 163 163 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 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 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 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 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 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 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 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 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= 5253 NPrTT= 26413 LenC2= 4528 LenP2D= 14736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.50D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1477.35659887284 -1477.22483879232 0.131760080525 -1477.57633016921 -0.351491376894 -1477.54853367955 0.027796489659 -1477.70004086185 -0.151507182298 -1477.72639004167 -0.026349179819 -1477.72810586495 -0.001715823286 -1477.72854550558 -0.000439640624 -1477.72858949794 -0.000043992357 -1477.72859565102 -0.000006153081 -1477.72856612679 0.000029524222 -1477.72856597672 0.000000150070 -1477.72856624078 -0.000000264052 -1477.72856635444 -0.000000113662 -1477.72856638070 -0.000000026263 -1477.72856638195 -0.000000001247 -1477.72856638196 -0.000000000012 -1477.72856638202 -0.000000000059 -1477.72856638200 0.000000000017 -1477.72856638 19 1.474037175134e+03 -5.682667558236e+03 1.637838001365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502819. IVT= 103580 IEndB= 103580 NGot= 2818572288 MDV= 2722398118 LenX= 2722398118 LenY= 2722370121 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.45921422e+00 2.64772355e-01 9.73820145e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 9 9 9 8 6 6 6 6 6 6 6 6 1 1 1 1 1 0.007992894 0.022525168 -0.054307291 0.027395444 -0.036371269 -0.009379451 -0.019887763 0.045308191 -0.002635313 0.020280599 -0.010092261 -0.039415577 0.029399442 -0.002033021 0.037021257 0.020386499 -0.046309179 -0.002647528 0.011352400 -0.008839083 0.020619375 0.006509856 -0.012241493 0.004382498 -0.010363643 -0.002882016 0.015919930 0.040914615 0.021112009 0.007355831 -0.057707017 0.019765229 0.004248216 -0.008391385 0.001034806 0.005663134 -0.033089475 0.010396157 0.008192391 -0.004451068 -0.007891636 0.004374202 -0.003824181 0.004848788 -0.001843263 0.002711393 -0.002922327 0.004202418 -0.004669435 0.000307454 0.004272184 -0.003442770 0.002658533 -0.002338965 -0.021116404 0.001625951 -0.003684049 0.057707017 0.020610071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1477.76600136221 -1477.77086262361 -0.004861261407 -1477.77077729505 0.000085328568 -1477.77090753528 -0.000130240238 -1477.77090513869 0.000002396590 -1477.77091246428 -0.000007325589 -1477.77100100603 -0.000088541748 -1477.77100114741 -0.000000141380 -1477.77100094466 0.000000202747 -1477.77100119138 -0.000000246722 -1477.77100120484 -0.000000013458 -1477.77100120519 -0.000000000351 -1477.77100120527 -0.000000000073 -1477.77100120526 0.000000000010 -1477.77100121 14 1.472649568626e+03 -5.631994114458e+03 1.613459102003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502819. IVT= 103580 IEndB= 103580 NGot= 2818572288 MDV= 2722398118 LenX= 2722398118 LenY= 2722370121 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.154760 -88.135115 -24.309878 -24.309774 -24.307043 -18.784516 -10.153110 -10.019104 -10.002145 -9.982865 -9.968245 -9.953618 -9.948568 -9.942225 -7.756199 -7.736342 -5.778133 -5.773192 -5.767863 -5.759061 -5.753919 -5.746285 -1.194659 -1.119938 -1.114607 -0.977219 -0.849391 -0.794051 -0.725266 -0.710119 -0.698266 -0.669626 -0.607706 -0.562205 -0.541255 -0.522273 -0.520558 -0.509895 -0.493245 -0.475158 -0.425259 -0.420526 -0.398555 -0.396588 -0.393510 -0.391072 -0.383269 -0.378851 -0.376986 -0.364961 -0.355288 -0.353533 -0.348008 -0.345189 -0.335241 -0.313715 -0.264756 -0.250903 -0.235442 -0.230266 -0.142346 -0.081062 -0.047438 -0.035558 -0.014842 0.000028 0.012052 0.027321 0.037659 0.046189 0.082564 0.089808 0.103609 0.119120 0.141262 0.151375 0.178296 0.190288 0.208069 0.223114 0.241142 0.248615 0.252702 0.262361 0.267754 0.280103 0.289533 0.320147 0.324399 0.331672 0.339081 0.350404 0.356360 0.358324 0.375032 0.386729 0.395039 0.413621 0.425457 0.431987 0.448442 0.452766 0.482538 0.492821 0.512924 0.527891 0.546178 0.553637 0.563526 0.583184 0.592546 0.626729 0.685718 0.696755 0.717733 0.728315 0.745141 0.770340 0.771893 0.781998 0.824135 0.844884 0.851909 0.880078 0.883811 0.912367 0.925683 0.945206 0.952222 1.002454 1.016244 1.037980 1.086266 1.100880 1.121135 1.141099 1.174435 1.181775 1.322259 1.343152 1.630149 1.776654 1.855817 2.148884 5.059395 5.064473 5.090890 5.115117 5.182541 5.213133 7.377788 7.433054 22.226577 22.363184 22.410675 22.462241 22.531971 22.602665 22.682593 22.719098 41.509074 52.893023 52.930317 53.044010 191.630906 191.690510 121.095879 121.095898 37.167022 37.166351 37.167211 29.117056 15.964155 15.954997 15.955815 15.954328 15.955355 15.955194 15.956073 15.953084 18.392188 18.392330 17.454063 17.460439 17.470277 17.453299 17.460635 17.472597 3.299439 3.868850 3.879941 2.641275 1.684076 1.779963 1.956395 2.041249 1.948090 2.246999 2.138183 2.012922 1.591309 2.531300 2.720804 1.575528 1.511491 1.676342 1.612503 1.868675 1.711031 1.939378 2.879663 2.467617 1.692394 2.109968 1.919174 3.172470 2.803776 2.767268 3.428898 2.002204 1.892552 1.625218 1.621885 1.630754 2.209303 1.851650 1.917782 1.891896 2.147790 1.702431 2.045164 1.957810 1.824034 2.696887 3.044804 3.856399 2.997787 1.368429 1.225547 1.311756 1.921623 2.350534 1.554672 1.308521 1.608940 1.679425 1.366095 1.601246 1.750155 1.429761 1.584237 1.642898 1.446923 1.501991 1.477869 1.432522 1.798155 1.875010 1.562622 1.704789 2.069727 1.927383 2.560527 1.998744 2.488912 2.301397 2.413385 2.031295 2.581642 2.607266 2.322697 2.881560 2.401025 2.703255 1.885512 2.648462 2.804875 2.351262 2.714276 2.698668 2.955218 2.663252 2.857495 3.201909 2.714640 2.713163 2.709558 2.843527 2.948671 3.242047 2.915445 2.937430 2.788623 3.027992 3.327369 3.185134 3.233305 2.999797 3.378321 2.748320 3.418068 3.240622 3.211718 2.922674 2.930065 2.849985 5.169016 6.283156 6.377762 6.456193 13.838778 13.837238 13.892935 13.881285 13.860804 13.874135 29.768209 29.779299 57.407430 57.396942 57.401479 57.402884 57.400985 57.394240 57.391224 57.389119 105.844901 135.442671 135.437535 135.433375 495.232797 495.304653 1.472649568626D+03 PT3627.900S 2017-07-12T16:31:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S F F F O C C C C C C C C H H H H H 0.391029 0.109093 -0.137449 -0.126249 -0.130820 -0.133344 -0.226402 -0.177701 -0.236474 -0.236575 0.046152 -0.140375 -0.550032 0.321320 0.274487 0.280681 0.259114 0.279369 0.134177 0.00000 -18.78452 -10.15311 -10.01910 -10.00215 -9.98286 -9.96825 -9.95362 -9.94857 -9.94222 -7.75620 -7.73634 -5.77813 -5.77319 -5.76786 -5.75906 -5.75392 -5.74629 -1.19466 -1.11994 -1.11461 -0.97722 -0.84939 -0.79405 -0.72527 -0.71012 -0.69827 -0.66963 -0.60771 -0.56221 -0.54125 -0.52227 -0.52056 -0.50990 -0.49325 -0.47516 -0.42526 -0.42053 -0.39855 -0.39659 -0.39351 -0.39107 -0.38327 -0.37885 -0.37699 -0.36496 -0.35529 -0.35353 -0.34801 -0.34519 -0.33524 -0.31372 -0.26476 -0.25090 -0.23544 -0.23027 -0.14235 -0.08106 -0.04744 -0.03556 -0.01484 0.00003 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74108 1.22729 0.97853 1.00654 1.10022 0.86014 1.79399 1.79716 1.80374 0.21064 0.21057 0.20968 0.65310 0.68930 0.77162 0.40251 0.52932 0.73176 0.74112 1.22723 0.97913 1.00625 1.10361 0.90897 1.79490 1.79074 1.80833 0.21050 0.21220 0.20952 0.66824 0.59979 0.82379 0.50873 0.38344 0.89838 1.13104 0.86124 1.03057 0.91353 1.40173 1.16090 1.34436 0.49890 0.35733 0.46902 1.13105 0.86124 1.03175 0.91354 1.40985 1.39534 1.09876 0.50356 0.49149 0.32568 1.13103 0.86121 1.03398 0.90643 1.14312 1.38989 1.37696 0.33610 0.47684 0.47805 1.13260 0.85907 0.98317 0.87787 1.31479 1.05866 0.97244 0.41830 0.22058 0.34966 1.17440 0.81392 0.74094 0.63127 0.92542 0.81450 0.84432 -0.06326 0.03188 0.17288 1.17449 0.81384 0.74538 0.68819 0.93684 0.85287 0.75386 0.04726 -0.15731 0.25020 1.17440 0.81411 0.75532 0.51146 0.88607 0.89653 0.82682 0.01191 0.17111 0.19323 1.17428 0.81405 0.74800 0.52689 0.88821 0.93829 0.81997 0.00961 0.09246 0.25761 1.17452 0.81396 0.78892 0.34062 0.91655 0.84602 0.74624 0.08910 0.00542 0.17641 1.17441 0.81422 0.75994 0.45970 0.93411 0.85950 0.81863 0.12924 0.01882 0.16074 1.17446 0.81415 0.76183 0.64232 0.82983 0.92273 0.83500 0.09408 0.18888 0.23269 1.17493 0.81364 0.81873 0.36057 0.80392 0.77679 0.68835 0.10101 0.08696 0.07069 0.50622 0.22982 0.50972 0.22358 0.50947 0.23350 0.50527 0.21693 0.49332 0.40759 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S F F F O C C C C C C C C H H H H H 0.282822 0.125138 -0.168625 -0.162265 -0.133613 -0.187145 -0.086283 -0.105633 -0.240950 -0.269365 0.102236 -0.129315 -0.495981 0.304409 0.263956 0.266701 0.257031 0.277799 0.099084 0.00000 -3.17645592e+00 2.04020068e-01 1.15233608e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0737 0.5186 0.2929 8.0957 -87.8510 -92.7292 -96.6930 2.4370 -1.8029 -1.6983 4.5734 -0.3048 -4.2686 2.4370 -1.8029 -1.6983 -59.8836 15.2761 -4.3480 -13.2000 20.2394 7.3235 25.6943 4.4710 -6.9448 15.1873 -3635.6581 -1079.1654 -281.2983 -40.0087 -25.7982 58.6929 102.9567 34.4232 119.4162 -796.7215 -716.6666 -237.0279 -2.9314 12.7573 14.5544 0 -1477.7710012 5.929E-9 7.682E-5 3.4002227,-0.2266287,-3.1735939,1.8118689,-1.3404458,-1.2626284 C01 [X(C8H5F3O1S2)] -3.1764559 0.2040201 0.1152336 @ -0.000005859 0.000001708 -0.000056185 -0.000034604 0.000083891 -0.000044049 -0.000018764 0.000092484 0.000023273 0.000042886 -0.000004250 0.000143592 0.000042969 -0.000010813 -0.000017704 0.000054004 -0.000158481 0.000001340 0.000045974 -0.000039836 0.000016719 0.000096448 0.000113391 -0.000019481 0.000094884 0.000034446 0.000056482 -0.000096735 -0.000183040 -0.000035612 -0.000136374 0.000184459 0.000164957 0.000043967 -0.000013652 -0.000068026 -0.000090151 -0.000032918 0.000054403 -0.000009770 -0.000014871 -0.000248091 0.000000725 0.000015832 0.000025420 -0.000063634 -0.000041597 -0.000037155 -0.000001656 0.000000132 0.000031971 0.000030156 0.000018937 -0.000038293 0.000005535 -0.000045820 0.000046438 233.21020959999987 AuxInfo=1/0/N:12,9,13,10,8,7,11,14,3,4,5,6,2,1/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:19SSFFFO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1;s2s7;s7;s8;s6s10;s9;s1s12;s3s4s5s11;s10;s9;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000138292 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H5F3OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.21020959999987 0 1 AuxInfo=1/0/N:12,9,13,10,8,7,11,14,3,4,5,6,2,1/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:19SSFFFO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1;s2s7;s7;s8;s6s10;s9;s1s12;s3s4s5s11;s10;s9;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21461.inp" -scrdir="/scratch/" chk=000138292-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 000138292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 19 19 19 16 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 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 0 0 1 1 1 0 0 0 0 0 0 0 0 0 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| 0.000271 0.000083 0.145071 0.039160 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.177396e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.1144615048 166 380 166 60 60 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 0 233.21020959999987 AuxInfo=1/0/N:12,9,13,10,8,7,11,14,3,4,5,6,2,1/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:19SSFFFO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1;s2s7;s7;s8;s6s10;s9;s1s12;s3s4s5s11;s10;s9;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.479367 0.000000 5.137226 5.398678 0.000000 5.414445 5.266361 2.272167 0.000000 6.691529 5.419622 2.269118 2.268984 0.000000 5.519108 2.793320 3.539431 3.274194 2.744842 0.000000 1.821865 2.823017 5.098929 5.406265 6.215278 4.430425 0.000000 2.847972 1.822882 4.219075 4.382269 4.946595 2.975969 1.457704 0.000000 2.650100 3.322281 6.374153 6.786814 7.455698 5.469021 1.399575 2.588040 0.000000 3.196383 2.787771 2.848072 3.144248 3.729207 2.422380 2.491348 1.391077 3.787306 0.000000 4.608304 3.124111 2.469905 2.453525 2.460761 1.268461 3.840848 2.503558 5.059216 1.445936 0.000000 2.641978 4.722804 7.191599 7.655868 8.535481 6.759551 2.380064 3.798957 1.435164 4.824251 6.202959 0.000000 1.784526 5.289705 6.762893 7.179960 8.328921 6.906645 2.558018 3.981164 2.358860 4.698068 6.136898 1.388445 0.000000 5.333261 4.675758 1.421845 1.420410 1.394791 2.436993 5.010117 3.853285 6.317569 2.532901 1.557444 7.307780 7.007796 0.000000 2.770713 3.795959 2.463731 3.118074 3.978498 3.357056 2.698441 2.141190 4.027519 1.094920 2.181854 4.795078 4.393993 2.653913 0.000000 3.709172 3.080475 6.869515 7.309115 7.719145 5.503593 2.195244 2.935999 1.092813 4.234415 5.325807 2.224618 3.382810 6.711772 4.673372 0.000000 3.695142 5.484653 8.224361 8.737971 9.554642 7.694135 3.406687 4.773158 2.232787 5.857733 7.209846 1.091873 2.185466 8.355006 5.856582 2.629999 0.000000 2.500499 6.362465 7.449919 7.872197 9.147018 7.891788 3.618525 5.011401 3.414368 5.613775 7.052230 2.238557 1.088802 7.796530 5.176965 4.394710 2.669251 0.000000 4.312151 1.394954 6.474026 6.320536 6.730450 4.162246 2.632203 2.374367 2.610402 3.676922 4.346532 3.916289 4.694696 5.864581 4.509615 2.228022 4.526311 5.744576 0.000000 C8H5F3OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.21020959999987 AuxInfo=1/0/N:12,9,13,10,8,7,11,14,3,4,5,6,2,1/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:19SSFFFO1C3C3C3C3C3C3C3CHHHHH/rB:;;;;;s1;s2s7;s7;s8;s6s10;s9;s1s12;s3s4s5s11;s10;s9;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.9423414 0.2859346 0.2320832 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= 5253 NPrTT= 26413 LenC2= 4528 LenP2D= 14736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.50D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1477.39816599175 -1477.05247977730 0.345686214450 -1477.35996485871 -0.307485081406 -1477.65898951183 -0.299024653121 -1477.76042859401 -0.101439082182 -1477.76588615148 -0.005457557474 -1477.77022963054 -0.004343479061 -1477.77080622582 -0.000576595280 -1477.77082885236 -0.000022626536 -1477.77083395035 -0.000005097992 -1477.77096947752 -0.000135527172 -1477.77096946177 0.000000015757 -1477.77096936994 0.000000091824 -1477.77096968733 -0.000000317389 -1477.77096974156 -0.000000054226 -1477.77096974416 -0.000000002603 -1477.77096974432 -0.000000000155 -1477.77096974433 -0.000000000014 -1477.77096974432 0.000000000007 -1477.77096974 19 1.472649649534e+03 -5.631994350105e+03 1.613459269322e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502755. IVT= 103516 IEndB= 103516 NGot= 939524096 MDV= 843349990 LenX= 843349990 LenY= 843321993 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= 13861 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98405221. 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= 13861 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= 1.06D-14 1.67D-09 XBig12= 9.74D+02 2.25D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.06D-14 1.67D-09 XBig12= 3.35D+02 3.30D+00. 57 vectors produced by pass 2 Test12= 1.06D-14 1.67D-09 XBig12= 1.09D+00 1.28D-01. 57 vectors produced by pass 3 Test12= 1.06D-14 1.67D-09 XBig12= 1.67D-03 4.46D-03. 54 vectors produced by pass 4 Test12= 1.06D-14 1.67D-09 XBig12= 7.87D-07 7.71D-05. 16 vectors produced by pass 5 Test12= 1.06D-14 1.67D-09 XBig12= 5.60D-11 7.56D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.67D-09 XBig12= 1.05D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 301 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.550 14.494 139.895 4.819 -3.278 59.396 502.032 36.876 327.340 13.578 -14.125 99.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT702.700S 2017-07-12T16:34:15.000+02:00 -88.15476 -88.13512 -24.30987 -24.30977 -24.30704 -18.78452 -10.15311 -10.01910 -10.00214 -9.98286 -9.96824 -9.95362 -9.94856 -9.94222 -7.75620 -7.73635 -5.77813 -5.77319 -5.76786 -5.75906 -5.75392 -5.74629 -1.19466 -1.11994 -1.11461 -0.97722 -0.84939 -0.79405 -0.72526 -0.71012 -0.69827 -0.66962 -0.60770 -0.56220 -0.54125 -0.52227 -0.52056 -0.50989 -0.49325 -0.47516 -0.42526 -0.42053 -0.39855 -0.39659 -0.39351 -0.39107 -0.38327 -0.37885 -0.37698 -0.36496 -0.35529 -0.35353 -0.34801 -0.34519 -0.33524 -0.31372 -0.26475 -0.25090 -0.23544 -0.23027 -0.14234 -0.08106 -0.04744 -0.03556 -0.01484 0.00003 0.01206 0.02732 0.03766 0.04619 0.08256 0.08981 0.10361 0.11912 0.14127 0.15137 0.17831 0.19029 0.20806 0.22312 0.24114 0.24862 0.25271 0.26238 0.26776 0.28010 0.28953 0.32017 0.32439 0.33170 0.33909 0.35039 0.35637 0.35832 0.37503 0.38674 0.39503 0.41365 0.42546 0.43199 0.44843 0.45279 0.48255 0.49282 0.51292 0.52790 0.54618 0.55364 0.56350 0.58318 0.59255 0.62674 0.68571 0.69676 0.71774 0.72830 0.74514 0.77034 0.77187 0.78200 0.82414 0.84489 0.85191 0.88008 0.88383 0.91238 0.92569 0.94520 0.95223 1.00246 1.01626 1.03797 1.08627 1.10089 1.12115 1.14108 1.17444 1.18177 1.32226 1.34315 1.63015 1.77664 1.85582 2.14888 5.05941 5.06445 5.09090 5.11511 5.18252 5.21315 7.37778 7.43305 22.22658 22.36319 22.41068 22.46224 22.53197 22.60267 22.68259 22.71910 41.50907 52.89303 52.93032 53.04401 191.63090 191.69051 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S F F F O C C C C C C C C H H H H H 0.282734 0.125179 -0.168630 -0.162268 -0.133600 -0.187154 -0.086164 -0.105685 -0.240934 -0.269399 0.102276 -0.129326 -0.496005 0.304408 0.263955 0.266689 0.257039 0.277803 0.099083 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S F F F O C C C C C C C C 0.282734 0.224262 -0.168630 -0.162268 -0.133600 -0.187154 -0.086164 -0.105685 0.025755 -0.005445 0.102276 0.127712 -0.218202 0.304408 0.00000 -3.17755673e+00 -1.90455218e-01 -1.09053907e-01 2.14550189e+02 1.44940119e+01 1.39895435e+02 4.81891303e+00 -3.27799723e+00 5.93962667e+01 -7.0935 -2.4280 0.0017 0.0024 0.0025 4.2094 16.4865 40.3203 68.5984 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 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