Gaussian 09 GINC-KIMIK2098 CBGUSER 000017321 EM64L-G09RevD.01 22-Apr-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 180.16049999999996 0 1 AuxInfo=1/0/N:15,14,13,12,10,11,8,5,7,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s1;s4s5;s6;s2;s7s9;s4;s10;s12s13;s9;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30381.inp" -scrdir="/scratch/" chk=000017321.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 000017321 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 15 15 15 2 3 7 4 10 5 6 8 12 8 16 9 17 11 18 19 11 15 13 20 21 14 22 14 23 24 25 26 27 1.4399 1.4194 1.4174 1.4195 1.4176 1.3973 1.4053 1.3972 1.4055 1.391 1.0885 1.3915 1.0893 1.3975 1.087 1.0885 1.3862 1.4908 1.3973 1.087 1.0868 1.3914 1.0885 1.3861 1.0861 1.0857 1.0953 1.0946 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 3 1 1 4 1 1 5 2 2 8 3 3 8 3 3 9 1 1 11 4 4 5 6 6 11 2 2 13 7 7 9 4 4 14 10 10 14 12 12 13 9 9 9 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 7 7 4 10 10 5 6 6 8 12 12 8 16 16 9 17 17 11 18 18 5 19 19 11 15 15 13 20 20 9 21 21 14 22 22 14 23 23 13 24 24 25 26 27 26 27 27 119.2096 124.1142 116.6762 119.1796 124.1541 116.6664 119.9306 120.5821 119.4873 119.9476 120.58 119.4723 120.869 120.701 118.43 121.0237 119.8674 119.1089 122.1627 121.1143 116.7231 120.8637 120.6945 118.4419 119.5729 120.2236 120.2035 122.1725 121.1092 116.7183 119.9824 119.185 120.8325 121.019 120.5403 118.4407 119.9799 119.9179 120.1021 119.5821 120.1571 120.2608 110.9892 110.077 111.3525 108.7875 106.984 108.5473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 3 7 7 2 2 7 7 2 2 3 3 1 1 10 10 1 1 4 4 1 1 6 6 1 1 5 5 2 2 12 12 2 2 8 8 3 3 16 16 3 3 17 17 1 1 18 18 6 6 15 15 6 6 6 11 11 11 2 2 20 20 4 4 22 22 10 10 23 23 1 1 1 1 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 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 8 8 8 8 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 4 10 4 10 5 6 5 6 11 18 11 18 8 12 8 12 13 20 13 20 8 16 8 16 9 17 9 17 5 19 5 19 14 22 14 22 4 19 4 19 11 15 11 15 9 21 9 21 7 21 7 21 25 26 27 25 26 27 14 23 14 23 13 24 13 24 12 24 12 24 -0.0043 -179.9991 -179.9993 0.0059 0.0138 -179.9909 -179.9907 0.0045 179.9906 -0.0352 -0.0046 179.9696 -0.0002 179.9903 179.995 -0.0145 -179.9999 0.0027 0.0052 -179.9922 -0.0192 179.994 179.9855 -0.0014 0.0 -179.903 179.9953 0.0923 -0.0049 179.9985 -179.9955 0.0079 0.0051 -179.9863 179.9957 0.0042 0.0148 -179.9885 -179.9981 -0.0014 -0.0048 179.9155 179.8989 -0.1808 0.0 179.9021 -179.9753 -0.0731 0.0047 -179.8957 -179.9155 0.184 -35.2267 85.2697 -154.2985 144.693 -94.8106 25.6213 0.014 -179.9944 -179.9885 0.0031 0.0144 179.9994 -179.994 -0.0089 -0.0237 179.9913 179.9847 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6100 LenP2D= 21019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.65D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.01589 0.01709 0.01784 0.01824 0.01920 0.01938 0.01987 0.01993 0.02005 0.02060 0.02086 0.02101 0.02108 0.02140 0.02152 0.02163 0.02178 0.02190 0.02201 0.02237 0.02261 0.07041 0.07260 0.12386 0.14813 0.15563 0.16000 0.16000 0.16000 0.16001 0.16006 0.16041 0.16085 0.16171 0.16246 0.21402 0.21913 0.22021 0.22344 0.22808 0.23390 0.23864 0.24534 0.25002 0.25777 0.33505 0.34190 0.34300 0.34379 0.34794 0.34924 0.34982 0.34990 0.35145 0.35192 0.35240 0.35290 0.35372 0.35645 0.37194 0.38295 0.40209 0.40769 0.41652 0.42324 0.43750 0.44898 0.45159 0.45495 0.45650 0.45862 0.46090 0.47344 0.50853 RFO step: Lambda=-1.27862116D-09. 1 2 0.00003291 0.00000000 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.76905 2.72462 2.70089 2.72828 2.70141 2.73343 2.70186 2.73276 2.70145 2.61035 2.07219 2.65044 2.07410 2.64451 2.06844 2.07221 2.70390 2.86852 2.64912 2.06818 2.07316 2.64477 2.07257 2.69233 2.07048 2.07001 2.08502 2.09104 2.09104 2.08302 2.14921 2.05095 2.07899 2.14563 2.05856 2.08849 2.09160 2.10310 2.08946 2.08993 2.10380 2.11307 2.06614 2.10398 2.12905 2.06581 2.08832 2.12071 2.09378 2.06870 2.11334 2.06535 2.10449 2.05613 2.12617 2.10089 2.11901 2.09360 2.07058 2.11794 2.08715 2.07810 2.11206 2.07138 2.09974 2.10103 2.09155 2.09061 2.08578 2.10239 2.09501 1.94671 1.94173 1.94170 1.88158 1.88160 1.86710 0.00010 -3.14152 -3.14139 0.00017 -0.00012 -3.14143 3.14138 0.00007 3.14154 -0.00009 0.00004 -3.14158 -0.00002 3.14142 -3.14158 -0.00015 -3.14145 0.00030 0.00011 -3.14132 0.00007 -3.14127 3.14137 0.00003 -0.00011 3.14119 -3.14141 -0.00011 -0.00004 3.14137 -3.14148 -0.00007 0.00007 -3.14131 3.14151 0.00013 0.00002 -3.14139 3.14135 -0.00006 0.00003 3.14159 -3.14127 0.00030 -0.00012 3.14154 3.14150 -0.00002 0.00009 -3.14158 -3.14148 0.00005 -0.00012 2.10152 -2.10176 3.14144 -1.04011 1.03980 0.00000 -3.14148 3.14144 -0.00004 0.00005 -3.14156 3.14142 -0.00018 -0.00008 3.14152 3.14140 -0.00019 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 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 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 -0.00001 -0.00004 0.00003 -0.00004 0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00005 0.00004 0.00002 0.00005 0.00003 -0.00002 -0.00005 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00004 0.00000 0.00004 0.00004 0.00004 0.00002 0.00004 0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 -0.00001 -0.00004 0.00003 -0.00003 0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00003 0.00004 0.00001 -0.00002 -0.00005 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00009 0.00009 0.00007 0.00011 0.00010 0.00008 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 2.76906 2.72460 2.70089 2.72825 2.70142 2.73346 2.70187 2.73279 2.70146 2.61035 2.07219 2.65044 2.07409 2.64452 2.06844 2.07221 2.70389 2.86851 2.64912 2.06817 2.07316 2.64478 2.07256 2.69234 2.07048 2.07001 2.08502 2.09105 2.09105 2.08301 2.14922 2.05095 2.07899 2.14563 2.05856 2.08850 2.09160 2.10308 2.08947 2.08994 2.10377 2.11307 2.06612 2.10400 2.12904 2.06585 2.08830 2.12070 2.09380 2.06868 2.11333 2.06534 2.10451 2.05614 2.12618 2.10086 2.11900 2.09361 2.07058 2.11794 2.08711 2.07813 2.11204 2.07140 2.09974 2.10104 2.09155 2.09060 2.08578 2.10240 2.09500 1.94673 1.94173 1.94172 1.88157 1.88160 1.86706 0.00008 -3.14157 -3.14141 0.00013 -0.00009 -3.14146 3.14140 0.00003 3.14154 -0.00010 0.00005 -3.14159 -0.00001 3.14142 -3.14155 -0.00012 -3.14144 0.00030 0.00009 -3.14135 0.00004 -3.14130 3.14140 0.00006 -0.00007 3.14121 -3.14143 -0.00016 -0.00004 3.14138 -3.14147 -0.00005 0.00006 -3.14132 3.14148 0.00011 0.00003 -3.14139 3.14137 -0.00005 0.00001 3.14159 -3.14126 0.00032 -0.00011 3.14153 3.14153 -0.00002 0.00008 -3.14156 -3.14150 0.00005 -0.00003 2.10161 -2.10169 3.14155 -1.04000 1.03988 0.00000 -3.14148 3.14144 -0.00004 0.00004 -3.14156 3.14141 -0.00019 -0.00007 3.14153 3.14142 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000205 0.000033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.625717e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 15 15 15 2 3 7 4 10 5 6 8 12 8 16 9 17 11 18 19 11 15 13 20 21 14 22 14 23 24 25 26 27 1.4653 1.4418 1.4293 1.4437 1.4295 1.4465 1.4298 1.4461 1.4295 1.3813 1.0966 1.4026 1.0976 1.3994 1.0946 1.0966 1.4308 1.518 1.4019 1.0944 1.0971 1.3996 1.0968 1.4247 1.0957 1.0954 1.1033 1.1065 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 3 1 1 4 1 1 5 2 2 8 3 3 8 3 3 9 1 1 11 4 4 5 6 6 11 2 2 13 7 7 9 4 4 14 10 10 14 12 12 13 9 9 9 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 7 7 4 10 10 5 6 6 8 12 12 8 16 16 9 17 17 11 18 18 5 19 19 11 15 15 13 20 20 9 21 21 14 22 22 14 23 23 13 24 24 25 26 27 26 27 27 119.3483 123.1408 117.5109 119.1173 122.9358 117.9469 119.6618 119.8396 120.4986 119.717 119.7442 120.5389 121.0702 118.3808 120.549 121.9857 118.3624 119.6519 121.5076 119.9649 118.5275 121.0854 118.336 120.5786 117.8075 121.8204 120.3722 121.4101 119.9544 118.6355 121.3487 119.5847 119.0665 121.012 118.6815 120.3065 120.3803 119.8368 119.7829 119.5065 120.4581 120.0355 111.5384 111.2527 111.2511 107.8065 107.8076 106.9767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 3 7 7 2 2 7 7 2 2 3 3 1 1 10 10 1 1 4 4 1 1 6 6 1 1 5 5 2 2 12 12 2 2 8 8 3 3 16 16 3 3 17 17 1 1 18 18 6 6 15 15 6 6 6 11 11 11 2 2 20 20 4 4 22 22 10 10 23 1 1 1 1 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 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 8 8 8 8 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 4 10 4 10 5 6 5 6 11 18 11 18 8 12 8 12 13 20 13 20 8 16 8 16 9 17 9 17 5 19 5 19 14 22 14 22 4 19 4 19 11 15 11 15 9 21 9 21 7 21 7 21 25 26 27 25 26 27 14 23 14 23 13 24 13 24 12 24 12 0.0057 -179.996 -179.9886 0.0098 -0.007 -179.9906 179.9876 0.004 179.9968 -0.005 0.0024 -179.9994 -0.0011 179.99 -179.9995 -0.0084 -179.9919 0.0172 0.0065 -179.9845 0.0037 -179.9815 179.9872 0.0019 -0.0061 179.9771 -179.9896 -0.0064 -0.0023 179.9872 -179.9933 -0.0038 0.004 -179.9835 179.9951 0.0075 0.001 -179.9883 179.9859 -0.0033 0.0017 180.0 -179.9813 0.017 -0.007 179.9969 179.9948 -0.0012 0.0049 -179.9991 -179.9934 0.0026 -0.0068 120.408 -120.4219 179.9914 -59.5937 59.5763 0.0 -179.9935 179.9911 -0.0024 0.0026 -179.9979 179.9899 -0.0106 -0.0046 179.9959 179.9889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,14,13,12,10,11,8,5,7,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s1;s4s5;s6;s2;s7s9;s4;s10;s12s13;s9;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.439882 0.000000 1.419435 2.466342 0.000000 2.466023 1.419504 2.824651 0.000000 2.438509 2.819646 1.397269 2.425090 0.000000 2.453458 3.759432 1.405316 4.229694 2.420820 0.000000 1.417394 2.524183 2.414597 3.793229 3.703564 2.771337 0.000000 2.819405 2.438740 2.425192 1.397224 1.390972 3.701073 4.234512 0.000000 2.844791 4.284110 2.434492 5.104385 3.701260 1.391469 2.410589 4.859154 0.000000 2.524812 1.417580 3.793890 2.414686 4.234913 4.975870 3.030677 3.703785 5.235422 0.000000 2.463954 3.802082 2.799893 4.928310 4.196839 2.400343 1.397544 5.070876 1.386203 4.427662 0.000000 3.759341 2.453611 4.229825 1.405451 3.701002 5.634595 4.975380 2.420713 6.487584 2.771300 6.210934 0.000000 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.91136 -9.90963 -9.90623 -9.90589 -9.90561 -9.90007 -9.89990 -9.89945 -9.89832 -9.89784 -9.89746 -9.89691 -9.89689 -9.89399 -9.88538 -0.81148 -0.78051 -0.74331 -0.71358 -0.69301 -0.67419 -0.64792 -0.62160 -0.57052 -0.56624 -0.54489 -0.52620 -0.47868 -0.46552 -0.45032 -0.42807 -0.41964 -0.39490 -0.38245 -0.38172 -0.38025 -0.37122 -0.36018 -0.35941 -0.34670 -0.33638 -0.31757 -0.31626 -0.31027 -0.28779 -0.28304 -0.27975 -0.25184 -0.23857 -0.19802 -0.18804 -0.06771 -0.05838 -0.02050 0.00208 0.04200 0.09307 0.09580 0.09950 0.10406 0.11945 0.13304 0.13348 0.14293 0.14537 0.15619 0.16220 0.16625 0.16670 0.17511 0.19655 0.21077 0.21890 0.22476 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0.23820 0.52033 0.23674 0.52060 0.24671 0.52108 0.24472 0.51380 0.25992 0.51190 0.24985 0.51436 0.26174 0.6075 -0.0319 0.0465 0.6101 -73.5240 -76.0924 -93.9099 -0.1071 0.1650 -0.0113 7.6514 5.0830 -12.7344 -0.1071 0.1650 -0.0113 -17.1317 1.2871 0.8430 -7.9189 -0.2951 0.4696 0.8488 1.0934 -0.6261 0.0127 -3273.0672 -856.4505 -111.2181 -0.0929 1.1883 1.4026 0.1740 4.2511 -0.1104 -682.5493 -661.5887 -200.2646 0.2904 -3.3869 0.1070 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,14,13,12,10,11,8,5,7,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s1;s4s5;s6;s2;s7s9;s4;s10;s12s13;s9;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.465316 0.000000 1.441805 2.509361 0.000000 2.508063 1.443742 2.874497 0.000000 2.497048 2.875883 1.446470 2.462136 0.000000 2.484844 3.818702 1.429761 4.304208 2.497136 0.000000 1.429252 2.545548 2.454651 3.839247 3.783330 2.813546 0.000000 2.873728 2.499115 2.462261 1.446117 1.381340 3.762435 4.301157 0.000000 2.890752 4.355639 2.477062 5.192129 3.792551 1.402553 2.467612 4.938509 0.000000 2.543319 1.429525 3.838272 2.462196 4.303935 5.026904 3.023917 3.788950 5.290597 0.000000 2.468136 3.824691 2.827896 4.975248 4.274341 2.426284 1.399417 5.130377 1.430844 4.422972 0.000000 3.817214 2.485138 4.304002 1.429547 3.762418 5.733668 5.029102 2.497145 6.595230 2.823015 6.269218 0.000000 3.824827 2.469316 4.977941 2.837827 5.137265 6.270843 4.425404 4.283939 6.651557 1.401852 5.824122 2.439822 0.000000 4.332298 2.867412 5.172491 2.462515 4.924174 6.575230 5.271136 3.782037 7.220935 2.452588 6.629111 1.399555 1.424720 0.000000 4.408542 5.873556 3.876301 6.676380 5.048868 2.552728 3.851951 6.299982 1.517955 6.776332 2.558876 8.090228 8.150110 8.738808 0.000000 3.479484 3.972346 2.191480 3.460591 1.096555 2.706543 4.644407 2.156460 4.106641 5.400487 4.887601 4.651565 6.207113 5.898954 5.122824 0.000000 3.468999 4.684622 2.177111 4.915567 2.699878 1.097568 3.911012 4.077172 2.166790 5.979859 3.428403 6.320450 7.153884 7.305639 2.766383 2.444326 0.000000 2.191714 2.790992 3.455371 4.220956 4.680951 3.907688 1.094573 4.973286 3.446565 2.709583 2.149311 5.194567 4.057973 5.140352 4.707893 5.618153 5.005236 0.000000 3.970199 3.481204 3.461002 2.190675 2.156783 4.651868 5.397716 1.096569 5.911598 4.650964 6.199819 2.706091 4.898690 4.101891 7.204475 2.496538 4.779634 6.054962 0.000000 2.786937 2.191730 4.216001 3.461324 4.972430 5.187477 2.707675 4.683903 5.155000 1.094431 4.053706 3.917151 2.152554 3.435194 6.559130 6.053729 6.227158 2.030061 5.622305 0.000000 3.456214 4.706203 3.924961 5.953052 5.371410 3.419401 2.162839 6.203010 2.185430 5.071031 1.097069 7.186361 6.460399 7.408430 2.753754 5.967068 4.335493 2.463810 7.280120 4.493333 0.000000 4.685823 3.471319 4.920007 2.179779 4.082786 6.325203 5.983345 2.705605 7.327868 3.919722 7.153848 1.096754 3.439419 2.170435 8.785476 4.785419 6.762579 6.234658 2.450377 5.013900 8.119174 0.000000 4.707504 3.457986 5.955557 3.933478 6.208952 7.187886 5.076153 5.379589 7.431717 2.166564 6.463242 3.430850 1.095651 2.186554 8.898040 7.286325 8.119170 4.501002 5.976475 2.471485 6.962959 4.344004 0.000000 5.427699 3.962781 6.239939 3.456855 5.894268 7.651590 6.343618 4.666158 8.316133 3.442169 7.711281 2.170924 2.189074 1.095402 9.833960 6.817159 8.352579 6.151374 4.799282 4.332467 8.467076 2.508273 2.517235 0.000000 4.932749 6.367729 4.095794 6.969611 5.026940 2.667663 4.646193 6.367993 2.179747 7.419767 3.480651 8.399126 8.751220 9.192084 1.103344 4.861847 2.418448 5.596064 7.159309 7.332988 3.825881 8.982666 9.576643 10.278583 0.000000 4.913363 6.355930 4.522881 7.235370 5.728139 3.285714 4.203461 6.938106 2.178599 7.156067 2.877780 8.626064 8.537859 9.202663 1.106531 5.838294 3.538232 4.938524 7.860239 6.848217 2.807707 9.357560 9.227238 10.292939 1.785632 0.000000 4.913286 6.355806 4.522915 7.235249 5.728140 3.285773 4.203296 6.938033 2.178578 7.155902 2.877639 8.625872 8.537641 9.202424 1.106529 5.838272 3.538209 4.938297 7.860118 6.848119 2.807504 9.357325 9.227026 10.292661 1.785643 1.778715 0.000000 1.5649200 0.3886095 0.3119173 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6084 LenP2D= 20900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.77D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -577.791724419436 -577.886970690799 -0.095246271364 -578.014093384014 -0.127122693214 -578.010277447205 0.003815936809 -578.018977597400 -0.008700150195 -578.019339726468 -0.000362129068 -578.019346560099 -0.000006833631 -578.019349335592 -0.000002775493 -578.019243266229 0.000106069362 -578.019243525658 -0.000000259429 -578.019243476418 0.000000049240 -578.019243671967 -0.000000195549 -578.019243677843 -0.000000005876 -578.019243677994 -0.000000000151 -578.019243678065 -0.000000000071 -578.019243678050 0.000000000015 -578.019243678 16 5.758802555134e+02 -3.090642714632e+03 1.062283205959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 2818572288 MDV= 2702552496 LenX= 2702552496 LenY= 2702521779 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.38998172e-01 -1.25438227e-02 1.83039223e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006041922 -0.013251315 -0.000100391 -0.006514557 -0.013123291 -0.000107331 0.012291550 -0.005020185 0.000755864 -0.011618823 -0.005255135 -0.000023860 -0.032994380 0.028902716 -0.000116530 0.008793427 -0.002027116 0.000093916 -0.000584673 -0.009963038 0.000656664 0.031699489 0.030015337 -0.000001062 0.015477146 0.019422081 -0.002318183 0.000952830 -0.010726398 -0.000000268 -0.021249105 -0.019321158 0.000374735 -0.017803962 -0.001121279 -0.000004506 0.012751734 -0.019611041 0.000002106 -0.015026545 0.019468140 0.000017188 0.008437334 0.000117726 -0.003444355 0.005089462 0.003133716 0.000005347 0.000762017 0.005257595 -0.000449921 -0.005687177 -0.003971442 -0.000135087 -0.005278602 0.002963377 0.000015688 0.005654071 -0.003803865 -0.000004258 0.004163772 -0.004481695 -0.000367232 0.000567117 0.006406198 0.000002867 -0.002351130 -0.005982740 -0.000002584 -0.006833136 0.000546582 -0.000006381 0.003555443 0.005585109 -0.000694465 0.006235441 0.000925875 0.006035385 0.003469334 -0.005084755 -0.000183345 0.032994380 0.010192529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -578.031575632655 -578.031614778957 -0.000039146302 -578.031493380242 0.000121398715 -578.031493717041 -0.000000336799 -578.031493610971 0.000000106071 -578.031493825045 -0.000000214075 -578.031493830110 -0.000000005065 -578.031493830219 -0.000000000108 -578.031493830262 -0.000000000043 -578.031493830276 -0.000000000014 -578.031493830 10 5.749296002485e+02 -3.064931962999e+03 1.049984349546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 2818572288 MDV= 2702552496 LenX= 2702552496 LenY= 2702521779 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 V V V V V V V V V V V V V V V V V -9.917101 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5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.17433 0.81376 0.74962 0.48301 0.91108 0.91717 0.77962 -0.11744 -0.14822 0.21885 1.17434 0.81375 0.75085 0.47648 0.91220 0.91801 0.77323 -0.10588 -0.14280 0.21809 1.17435 0.81381 0.75497 0.44511 0.92441 0.91456 0.76760 -0.13413 -0.29121 0.20676 1.17435 0.81383 0.75488 0.45047 0.92305 0.91401 0.76999 -0.14227 -0.28774 0.20846 1.17437 0.81398 0.74999 0.56595 0.93506 0.92196 0.75928 0.16877 0.14189 0.25367 1.17436 0.81390 0.74784 0.58880 0.91530 0.93280 0.77112 0.19751 0.24492 0.26179 1.17436 0.81398 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C C C C C C C C C C H H H H H H H H H H H H 0.218230 0.211741 0.423783 0.420970 -0.484913 -0.648357 -0.376677 -0.478438 0.463713 -0.373964 -0.387482 -0.432625 -0.257120 -0.250305 -0.812622 0.235709 0.241654 0.221242 0.234186 0.222731 0.229820 0.238566 0.226385 0.228159 0.225187 0.230218 0.230210 0.00000 2.55893423e-01 -4.90703038e-02 8.65664573e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6504 -0.1247 0.0022 0.6623 -72.7329 -75.8487 -94.8196 -0.4437 0.0113 -0.4845 8.4009 5.2850 -13.6859 -0.4437 0.0113 -0.4845 -11.2889 1.0808 0.3777 -7.7883 -1.7739 0.1164 1.2793 -0.5194 0.0310 0.2344 -3315.3441 -888.9334 -113.9246 -4.8578 0.1182 7.1026 6.7078 0.2813 12.9352 -699.3644 -682.6930 -207.7381 0.4059 -0.4431 -4.8452 0 -578.0314938 7.153E-9 5.259E-6 6.2458411,3.929284,-10.1751251,-0.3298803,0.0084351,-0.3602173 C01 [X(C15H12)] 0.2558934 -0.0490703 0.0008657 @ 0.000008007 0.000001825 0.000001260 -0.000007973 0.000009946 0.000001551 -0.000005995 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AuxInfo=1/0/N:15,14,13,12,10,11,8,5,7,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s1;s4s5;s6;s2;s7s9;s4;s10;s12s13;s9;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000017321 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:15,14,13,12,10,11,8,5,7,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s1;s4s5;s6;s2;s7s9;s4;s10;s12s13;s9;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31596.inp" -scrdir="/scratch/" chk=000017321-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000017321 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000025 0.000007 0.000895 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.676901e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 861.9865122166 174 408 174 51 51 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,14,13,12,10,11,8,5,7,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s1;s4s5;s6;s2;s7s9;s4;s10;s12s13;s9;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.465315 0.000000 1.441805 2.509360 0.000000 2.508063 1.443742 2.874497 0.000000 2.497049 2.875883 1.446470 2.462137 0.000000 2.484844 3.818702 1.429761 4.304209 2.497136 0.000000 1.429251 2.545548 2.454651 3.839246 3.783330 2.813546 0.000000 2.873729 2.499115 2.462261 1.446117 1.381340 3.762434 4.301157 0.000000 2.890752 4.355639 2.477062 5.192130 3.792551 1.402554 2.467611 4.938509 0.000000 2.543318 1.429526 3.838271 2.462196 4.303936 5.026904 3.023917 3.788950 5.290596 0.000000 2.468137 3.824691 2.827896 4.975249 4.274341 2.426285 1.399418 5.130378 1.430843 4.422973 0.000000 3.817214 2.485138 4.304001 1.429546 3.762419 5.733667 5.029101 2.497145 6.595230 2.823015 6.269219 0.000000 3.824827 2.469316 4.977940 2.837826 5.137265 6.270843 4.425404 4.283939 6.651557 1.401852 5.824122 2.439822 0.000000 4.332298 2.867413 5.172491 2.462515 4.924175 6.575230 5.271136 3.782038 7.220935 2.452588 6.629111 1.399555 1.424720 0.000000 4.408542 5.873556 3.876301 6.676380 5.048868 2.552728 3.851951 6.299982 1.517955 6.776332 2.558876 8.090227 8.150109 8.738809 0.000000 3.479484 3.972345 2.191480 3.460591 1.096555 2.706543 4.644406 2.156459 4.106641 5.400487 4.887601 4.651565 6.207113 5.898955 5.122823 0.000000 3.468998 4.684621 2.177111 4.915567 2.699877 1.097567 3.911011 4.077171 2.166790 5.979858 3.428403 6.320449 7.153883 7.305639 2.766383 2.444326 0.000000 2.191714 2.790992 3.455371 4.220956 4.680951 3.907688 1.094573 4.973287 3.446564 2.709583 2.149311 5.194567 4.057973 5.140352 4.707892 5.618153 5.005235 0.000000 3.970200 3.481204 3.461002 2.190675 2.156783 4.651869 5.397716 1.096569 5.911599 4.650965 6.199820 2.706090 4.898689 4.101892 7.204475 2.496538 4.779634 6.054962 0.000000 2.786936 2.191730 4.216001 3.461323 4.972431 5.187476 2.707675 4.683903 5.154999 1.094431 4.053706 3.917150 2.152554 3.435193 6.559129 6.053728 6.227157 2.030061 5.622305 0.000000 3.456214 4.706203 3.924961 5.953052 5.371410 3.419400 2.162840 6.203010 2.185430 5.071031 1.097069 7.186360 6.460399 7.408430 2.753754 5.967067 4.335493 2.463810 7.280121 4.493333 0.000000 4.685824 3.471319 4.920007 2.179778 4.082787 6.325203 5.983345 2.705605 7.327869 3.919723 7.153849 1.096754 3.439418 2.170436 8.785476 4.785420 6.762579 6.234659 2.450376 5.013900 8.119174 0.000000 4.707504 3.457987 5.955557 3.933477 6.208952 7.187886 5.076152 5.379590 7.431717 2.166564 6.463242 3.430850 1.095651 2.186554 8.898039 7.286325 8.119170 4.501002 5.976475 2.471485 6.962959 4.344004 0.000000 5.427699 3.962781 6.239939 3.456855 5.894269 7.651590 6.343618 4.666159 8.316133 3.442170 7.711282 2.170925 2.189075 1.095402 9.833960 6.817159 8.352579 6.151374 4.799282 4.332467 8.467077 2.508273 2.517236 0.000000 4.932749 6.367729 4.095795 6.969612 5.026940 2.667664 4.646194 6.367993 2.179748 7.419768 3.480651 8.399126 8.751220 9.192085 1.103344 4.861847 2.418449 5.596064 7.159310 7.332988 3.825881 8.982667 9.576643 10.278584 0.000000 4.913363 6.355930 4.522881 7.235370 5.728139 3.285714 4.203461 6.938105 2.178599 7.156067 2.877780 8.626063 8.537859 9.202663 1.106531 5.838293 3.538231 4.938524 7.860239 6.848217 2.807707 9.357560 9.227238 10.292939 1.785632 0.000000 4.913286 6.355806 4.522915 7.235250 5.728140 3.285774 4.203295 6.938033 2.178578 7.155902 2.877639 8.625872 8.537640 9.202424 1.106529 5.838272 3.538210 4.938296 7.860118 6.848118 2.807503 9.357325 9.227025 10.292661 1.785643 1.778716 0.000000 C15H12 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,14,13,12,10,11,8,5,7,6,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:27C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s1;s4s5;s6;s2;s7s9;s4;s10;s12s13;s9;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5649199 0.3886095 0.3119173 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= 6555 NPrTT= 33762 LenC2= 6084 LenP2D= 20900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.77D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -577.826401751565 -577.912469985773 -0.086068234208 -578.027372946260 -0.114902960487 -578.022776098410 0.004596847850 -578.031282925227 -0.008506826817 -578.031614494223 -0.000331568996 -578.031620590387 -0.000006096164 -578.031623503710 -0.000002913323 -578.031495650589 0.000127853122 -578.031495988706 -0.000000338117 -578.031495919288 0.000000069418 -578.031496099722 -0.000000180434 -578.031496107429 -0.000000007707 -578.031496107694 -0.000000000265 -578.031496107776 -0.000000000082 -578.031496107775 0.000000000001 -578.031496108 16 5.749295806031e+02 -3.064931909731e+03 1.049984320804e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699681. IVT= 112156 IEndB= 112156 NGot= 2818572288 MDV= 2702552208 LenX= 2702552208 LenY= 2702521491 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595585. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.47D-15 1.19D-09 XBig12= 8.28D+02 1.98D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.47D-15 1.19D-09 XBig12= 1.30D+02 1.62D+00. 81 vectors produced by pass 2 Test12= 7.47D-15 1.19D-09 XBig12= 1.11D+00 1.34D-01. 81 vectors produced by pass 3 Test12= 7.47D-15 1.19D-09 XBig12= 4.89D-04 3.01D-03. 59 vectors produced by pass 4 Test12= 7.47D-15 1.19D-09 XBig12= 3.69D-08 2.17D-05. 11 vectors produced by pass 5 Test12= 7.47D-15 1.19D-09 XBig12= 2.29D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 7.47D-15 1.19D-09 XBig12= 1.49D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 396 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.584 -0.410 169.454 0.005 0.000 66.525 555.952 -0.018 382.821 0.016 -0.005 101.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1024.300S 2017-04-22T19:26:41.000+02:00 -9.91710 -9.91545 -9.91535 -9.91462 -9.91431 -9.90594 -9.90524 -9.90474 -9.90459 -9.90453 -9.90444 -9.90431 -9.90323 -9.90091 -9.89297 -0.80005 -0.77080 -0.73443 -0.70877 -0.68383 -0.67094 -0.64730 -0.61848 -0.56382 -0.56111 -0.54436 -0.52201 -0.47465 -0.46584 -0.44511 -0.42546 -0.41719 -0.39170 -0.38148 -0.38081 -0.37436 -0.37009 -0.36250 -0.35242 -0.34542 -0.33828 -0.31742 -0.31212 -0.31073 -0.29090 -0.28117 -0.27696 -0.24922 -0.23478 -0.19816 -0.19154 -0.06795 -0.06013 -0.02882 -0.00231 0.03267 0.08599 0.09021 0.09694 0.10019 0.11532 0.12807 0.12997 0.13474 0.14258 0.14849 0.15267 0.15810 0.16410 0.17979 0.18842 0.20204 0.21018 0.21790 0.22833 0.23246 0.24003 0.24772 0.25216 0.25689 0.26621 0.27730 0.28166 0.29638 0.29857 0.30930 0.32520 0.33074 0.33186 0.34290 0.34729 0.34859 0.35769 0.36468 0.36649 0.37795 0.38245 0.38356 0.38643 0.39094 0.39527 0.39763 0.40668 0.41952 0.42640 0.43094 0.43213 0.44111 0.45197 0.47833 0.48873 0.48966 0.51591 0.51832 0.52605 0.53305 0.56318 0.58544 0.60168 0.60854 0.61486 0.62544 0.64914 0.65400 0.67627 0.68595 0.71073 0.75055 0.81424 0.82340 0.83270 0.83449 0.87519 0.90115 0.93735 0.94557 0.96057 0.97826 0.98312 1.00120 1.01825 1.02541 1.03227 1.05946 1.06497 1.10304 1.13684 1.14764 1.18682 1.20482 1.22484 1.24046 1.27545 1.28445 1.32106 1.38077 1.42702 1.44326 1.50950 22.25652 22.45919 22.49675 22.57110 22.57956 22.59274 22.62876 22.65213 22.68658 22.69460 22.72844 22.76157 22.77644 22.78126 22.81199 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.218220 0.211742 0.423775 0.420977 -0.484911 -0.648359 -0.376666 -0.478436 0.463703 -0.373963 -0.387479 -0.432628 -0.257118 -0.250308 -0.812619 0.235710 0.241656 0.221241 0.234187 0.222732 0.229820 0.238566 0.226384 0.228161 0.225188 0.230218 0.230210 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 15 C C C C C C C C C C C C C C C 0.218220 0.211742 0.423775 0.420977 -0.249202 -0.406703 -0.155425 -0.244249 0.463703 -0.151231 -0.157659 -0.194063 -0.030734 -0.022147 -0.127003 0.00000 -2.55970320e-01 -4.86629293e-02 3.53792959e-04 2.76584263e+02 -4.10238799e-01 1.69454392e+02 4.59374442e-03 2.72580690e-04 6.65250406e+01 -7.9749 -6.4773 -0.0009 -0.0005 0.0003 9.8871 68.5637 79.7796 101.1549 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 68.5610 79.7780 101.1526 182.8168 197.1225 227.5884 309.5653 312.8126 381.8775 395.9821 434.8398 455.1265 492.4787 523.1188 536.6270 549.3619 567.4791 615.5928 670.6963 714.6587 729.0625 756.7937 768.0159 793.1207 828.8230 834.9923 856.4751 887.0109 907.4618 927.4971 952.9047 966.3735 981.4426 989.8268 990.9110 1003.6108 1039.5298 1049.0103 1096.6851 1152.6571 1166.5817 1176.6946 1187.8260 1231.3729 1249.5398 1266.0335 1280.9099 1315.4535 1377.2303 1396.9951 1400.6348 1402.5179 1426.1038 1447.9881 1461.8736 1469.3807 1475.6114 1500.6302 1533.9595 1578.2564 1609.6726 1627.1230 1634.0161 2974.7484 3051.8050 3084.9041 3112.9450 3116.7774 3119.7435 3120.5847 3131.9218 3141.8232 3147.1545 3154.2385 3165.1856 1.7555 1.5550 3.5603 3.7596 3.7743 3.6644 3.7108 3.7420 4.6810 3.1191 2.8239 4.1761 5.5706 2.9820 2.9091 7.1070 5.7728 2.9984 5.5512 5.8982 2.8236 1.2832 5.6720 1.6761 1.5181 1.5111 4.6990 1.9970 1.5848 2.9052 1.4057 1.3559 1.3793 5.6970 1.3774 1.6244 2.1834 1.5681 2.2554 1.3406 1.3391 1.0945 1.4200 2.0483 1.7764 2.2166 1.6001 2.1382 2.3719 1.2649 4.2338 4.4023 2.7542 3.6050 1.8581 1.0457 1.5437 2.6463 3.7339 7.4168 5.8604 6.6138 6.5172 1.0373 1.0974 1.0987 1.0910 1.0866 1.0869 1.0872 1.0885 1.0983 1.0951 1.0942 1.0988 0.0049 0.0058 0.0215 0.0740 0.0864 0.1118 0.2095 0.2157 0.4022 0.2882 0.3146 0.5097 0.7960 0.4808 0.4936 1.2637 1.0953 0.6695 1.4713 1.7749 0.8843 0.4330 1.9712 0.6212 0.6144 0.6207 2.0309 0.9257 0.7689 1.4725 0.7520 0.7461 0.7828 3.2886 0.7968 0.9640 1.3901 1.0167 1.5982 1.0494 1.0737 0.8928 1.1805 1.8299 1.6341 2.0933 1.5468 2.1800 2.6507 1.4544 4.8936 5.1020 3.3003 4.4533 2.3396 1.3303 1.9805 3.5110 5.1765 10.8849 8.9465 10.3168 10.2524 5.4082 6.0221 6.1604 6.2289 6.2192 6.2325 6.2377 6.2907 6.3874 6.3905 6.4140 6.4861 1.5043 0.0760 0.0221 0.0718 0.7027 4.6695 0.1698 1.1367 0.1462 0.0814 16.1889 3.2118 1.0913 0.3289 0.0513 0.2703 1.7342 3.9415 3.5489 0.1359 10.2494 63.4864 0.3942 5.0915 31.9261 40.7413 2.1834 7.2773 22.8620 0.1663 2.5946 3.3395 0.0387 0.9128 0.0846 8.6071 6.6383 13.4796 4.9170 1.3335 0.5396 0.6050 1.5903 3.7061 12.5657 7.3825 0.2265 0.8778 2.2805 8.0399 0.2425 1.3895 3.3494 3.8884 14.1092 13.2176 19.5856 8.1955 3.7544 0.0807 4.0479 0.5173 18.7849 46.8817 21.2757 17.3351 14.8348 6.7374 15.9871 2.4960 8.5202 35.2141 9.0214 36.6676 36.3059 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 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