Gaussian 09 GINC-KIMIK2132 CBGUSER 000092385 EM64L-G09RevD.01 20-Jun-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 408.29879999999986 0 1 AuxInfo=1/0/N:19,14,12,20,16,10,9,18,17,13,11,15,7,4,6,5,2,1,3,8/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s8;s1s9;s9;s2s10;s10;s3s11;s4s12;s5s15s16;s6s13;s14;s7s18s19;s12;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23023.inp" -scrdir="/scratch/" chk=000092385.chk nprocshared=8 mem=31GB #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 000092385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 18 19 19 11 13 15 16 17 18 20 9 10 11 12 13 14 15 16 21 18 19 22 17 17 20 20 23 1.7363 1.7358 1.7413 1.7308 1.7406 1.7393 1.7306 1.3836 1.3636 1.3846 1.3856 1.3949 1.3948 1.3948 1.3948 1.087 1.3949 1.3949 1.0864 1.3949 1.3949 1.3948 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 11 8 8 13 1 1 9 9 9 16 2 2 10 10 10 19 3 3 11 4 4 12 5 5 15 6 6 13 14 14 20 7 7 18 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 12 12 13 14 14 9 15 15 16 21 21 10 18 18 19 22 22 11 17 17 12 17 17 15 16 16 13 20 20 20 23 23 18 19 19 117.6099 120.9068 117.6786 121.4147 121.6067 118.3837 120.0096 118.968 121.7257 119.3062 119.2791 120.7667 119.9498 118.3721 121.636 119.9919 119.991 121.2583 118.747 119.7502 120.2512 119.9985 117.2642 122.7318 120.0039 120.4945 119.5078 119.9976 120.1955 119.8045 120.0 120.0036 118.9697 121.0266 122.6875 117.3086 120.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 8 8 12 12 8 8 11 11 8 8 14 14 8 8 13 13 1 1 9 9 9 9 21 21 2 2 10 10 10 10 22 22 3 3 11 11 4 4 12 12 6 6 13 13 14 14 23 23 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 11 12 13 14 1 15 1 15 16 21 16 21 2 18 2 18 19 22 19 22 3 17 3 17 4 17 4 17 6 20 6 20 20 23 20 23 5 16 5 16 5 15 5 15 7 19 7 19 7 18 7 18 119.9898 -59.9927 120.0002 -60.0651 -0.0813 -179.9898 179.9005 -0.008 179.9947 -0.7642 0.0124 179.2535 -0.0339 179.9259 -179.9675 -0.0078 -179.934 -0.6394 0.0018 179.2963 0.0676 -179.9076 179.9735 -0.0017 179.9199 -0.007 0.6725 -179.2544 -0.0473 179.9701 179.9943 0.0117 0.0002 179.852 -179.3119 0.5399 0.0909 -179.9683 -179.934 0.0068 0.0162 -179.9252 179.939 -0.0024 0.0054 -179.9923 179.9881 -0.0097 -179.9941 0.0037 0.1572 -179.845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 11935 NPrTT= 56367 LenC2= 9111 LenP2D= 27129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.37D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.01009 0.02128 0.02152 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02164 0.02173 0.02178 0.02199 0.02203 0.02236 0.02261 0.02279 0.02541 0.03013 0.13101 0.15783 0.15985 0.16107 0.22452 0.23693 0.24021 0.24377 0.24577 0.24823 0.24967 0.25000 0.25005 0.25010 0.25030 0.25134 0.25266 0.25681 0.26644 0.29296 0.31364 0.31482 0.31842 0.31905 0.32423 0.34939 0.35169 0.35195 0.36056 0.42562 0.42586 0.42787 0.43494 0.44856 0.46212 0.46492 0.46538 0.46763 0.47188 0.48154 0.48482 0.53387 0.56712 RFO step: Lambda=-2.19761899D-09. 1 2 3 0.00458146 0.00001643 0.00000000 0.00000461 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.39344 3.39537 3.39667 3.41327 3.39577 3.39555 3.41309 2.65416 2.66787 2.67849 2.66405 2.67497 2.66679 2.67092 2.65542 2.06445 2.67764 2.65895 2.06673 2.68110 2.66879 2.67306 2.66416 2.06536 2.10099 2.03360 2.14761 2.10021 2.05218 2.12298 2.10321 2.07629 2.12048 2.08641 2.08482 2.10463 2.09363 2.07761 2.11570 2.08987 2.09054 2.09099 2.10156 2.08742 2.09158 2.10418 2.05663 2.10817 2.11836 2.10393 2.10691 2.07235 2.09519 2.10576 2.08222 2.09324 2.10338 2.08649 2.10827 2.06769 2.10722 2.78652 -0.41870 2.29348 -0.95294 -0.05733 3.08297 -3.13714 0.00316 -3.08456 0.04120 -0.00893 3.11683 -0.10385 3.04191 3.14132 0.00389 -3.04550 0.08178 -0.01176 3.11553 -0.00089 -3.13760 -3.14116 0.00532 3.14118 0.00637 0.01532 -3.11950 0.00468 -3.13240 -3.14117 0.00493 0.01071 3.13886 -3.11649 0.01166 -0.00257 3.13865 3.13413 -0.00784 0.00857 -3.13264 -3.14000 0.00197 0.00197 3.14017 3.13902 -0.00597 3.13640 -0.00187 0.00813 -3.13015 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00000 0.00002 -0.00002 -0.00006 -0.00002 0.00003 0.00015 0.00002 -0.00001 -0.00005 -0.00006 -0.00005 0.00002 -0.00001 0.00005 0.00001 0.00000 0.00004 -0.00005 0.00001 0.00002 0.00000 -0.00033 -0.00013 0.00020 -0.00003 0.00045 -0.00056 0.00010 -0.00004 0.00002 0.00002 -0.00001 0.00007 -0.00006 0.00002 0.00002 -0.00005 -0.00001 -0.00016 0.00017 -0.00001 -0.00001 0.00003 -0.00004 -0.00001 0.00005 0.00002 0.00004 -0.00005 0.00003 0.00002 -0.00005 -0.00007 0.00006 0.00002 -0.00008 -0.00001 0.00009 0.00487 0.00564 -0.00746 -0.00754 0.00081 0.00074 0.00006 -0.00001 -0.00069 -0.00059 0.00011 0.00020 -0.00031 -0.00028 -0.00020 -0.00016 0.00018 0.00020 0.00013 0.00014 -0.00008 -0.00016 -0.00001 -0.00009 -0.00007 -0.00010 -0.00016 -0.00019 0.00012 0.00010 0.00009 0.00007 0.00001 -0.00002 -0.00001 -0.00003 -0.00005 0.00001 0.00004 0.00010 0.00003 -0.00003 0.00006 -0.00001 -0.00001 0.00004 0.00001 0.00006 -0.00005 -0.00010 -0.00002 -0.00008 0.00001 0.00002 0.00002 -0.00002 0.00003 0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00007 0.00008 -0.00009 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00036 -0.00032 -0.00042 -0.00032 -0.00002 0.00006 -0.00006 0.00002 -0.00005 -0.00002 0.00000 0.00002 0.00002 0.00006 -0.00007 -0.00004 -0.00007 -0.00008 0.00004 0.00003 0.00002 0.00007 -0.00006 0.00000 0.00002 -0.00003 -0.00001 -0.00006 0.00005 0.00008 0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00006 0.00003 0.00001 -0.00003 -0.00004 -0.00001 0.00001 0.00004 0.00005 -0.00001 0.00002 -0.00004 -0.00002 0.00003 -0.00005 0.00001 0.00003 -0.00004 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00005 0.00016 0.00002 -0.00002 -0.00004 -0.00006 -0.00005 0.00002 0.00000 0.00003 0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00040 -0.00005 0.00011 -0.00002 0.00048 -0.00057 0.00010 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00003 0.00002 0.00003 -0.00005 -0.00001 -0.00018 0.00019 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00004 0.00004 0.00001 -0.00004 -0.00007 0.00006 0.00001 -0.00008 0.00000 0.00008 0.00451 0.00532 -0.00789 -0.00786 0.00079 0.00080 0.00000 0.00001 -0.00074 -0.00062 0.00010 0.00022 -0.00028 -0.00022 -0.00027 -0.00020 0.00011 0.00012 0.00016 0.00017 -0.00005 -0.00009 -0.00006 -0.00009 -0.00005 -0.00013 -0.00017 -0.00024 0.00017 0.00018 0.00010 0.00011 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00004 0.00004 0.00007 -0.00001 -0.00004 0.00007 0.00004 0.00004 0.00003 0.00002 0.00002 -0.00007 -0.00006 -0.00007 -0.00007 3.39346 3.39533 3.39670 3.41327 3.39578 3.39553 3.41306 2.65420 2.66803 2.67852 2.66403 2.67493 2.66673 2.67087 2.65544 2.06445 2.67767 2.65897 2.06672 2.68113 2.66876 2.67309 2.66418 2.06536 2.10060 2.03355 2.14772 2.10019 2.05266 2.12241 2.10331 2.07628 2.12048 2.08642 2.08481 2.10468 2.09360 2.07763 2.11573 2.08982 2.09054 2.09082 2.10175 2.08739 2.09158 2.10420 2.05662 2.10816 2.11839 2.10394 2.10693 2.07231 2.09523 2.10577 2.08218 2.09316 2.10344 2.08651 2.10820 2.06769 2.10729 2.79103 -0.41338 2.28559 -0.96080 -0.05654 3.08376 -3.13714 0.00316 -3.08530 0.04058 -0.00883 3.11705 -0.10414 3.04169 3.14105 0.00368 -3.04539 0.08190 -0.01160 3.11570 -0.00095 -3.13769 -3.14122 0.00523 3.14113 0.00624 0.01515 -3.11974 0.00484 -3.13222 -3.14107 0.00505 0.01069 3.13884 -3.11652 0.01163 -0.00255 3.13869 3.13418 -0.00777 0.00856 -3.13268 -3.13993 0.00201 0.00200 3.14020 3.13904 -0.00595 3.13634 -0.00194 0.00805 -3.13022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.017539 0.004582 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.346655e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 3 4 5 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 18 19 19 11 13 15 16 17 18 20 9 10 11 12 13 14 15 16 21 18 19 22 17 17 20 20 23 1.7957 1.7968 1.7974 1.8062 1.797 1.7969 1.8061 1.4045 1.4118 1.4174 1.4098 1.4155 1.4112 1.4134 1.4052 1.0925 1.4169 1.4071 1.0937 1.4188 1.4123 1.4145 1.4098 1.0929 -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 9 8 8 11 8 8 13 1 1 9 9 9 16 2 2 10 10 10 19 3 3 11 4 4 12 5 5 15 6 6 13 14 14 20 7 7 18 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 12 12 13 14 14 9 15 15 16 21 21 10 18 18 19 22 22 11 17 17 12 17 17 15 16 16 13 20 20 20 23 23 18 19 19 120.378 116.5169 123.0492 120.3332 117.5813 121.6377 120.5052 118.9629 121.4945 119.5425 119.4512 120.5864 119.9561 119.0383 121.2205 119.7408 119.7793 119.805 120.4105 119.6003 119.8387 120.5605 117.8363 120.7895 121.373 120.5464 120.7168 118.7368 120.0457 120.6511 119.3026 119.9336 120.5147 119.5472 120.7951 118.47 120.7345 -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 10 10 9 9 8 8 12 12 8 8 11 11 8 8 14 14 8 8 13 13 1 1 9 9 9 9 21 21 2 2 10 10 10 10 22 22 3 3 11 11 4 4 12 12 6 6 13 13 14 14 23 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 11 12 13 14 1 15 1 15 16 21 16 21 2 18 2 18 19 22 19 22 3 17 3 17 4 17 4 17 6 20 6 20 20 23 20 23 5 16 5 16 5 15 5 15 7 19 7 19 7 18 7 159.6557 -23.9895 131.4065 -54.5992 -3.2848 176.641 -179.7448 0.1809 -176.7324 2.3606 -0.5117 178.5813 -5.9502 174.2884 179.9841 0.2227 -174.4945 4.6858 -0.6736 178.5067 -0.0512 -179.7714 -179.975 0.3048 179.9765 0.3648 0.8776 -178.7341 0.2679 -179.4734 -179.976 0.2827 0.6138 179.8433 -178.5616 0.668 -0.1471 179.8313 179.5725 -0.4491 0.4912 -179.4872 -179.9085 0.113 0.1127 179.9184 179.8524 -0.3419 179.7028 -0.1074 0.4657 -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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.29879999999986 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22401 0.97489 1.00919 1.09671 0.91366 1.80382 1.78262 1.80158 0.22665 0.22852 0.22731 0.94410 0.67242 0.90978 0.91371 0.52294 0.91930 0.74383 1.22401 0.97485 1.00926 1.09580 0.91555 1.80385 1.79921 1.78503 0.22671 0.22737 0.22842 0.94363 0.88112 0.70190 0.92535 0.86722 0.57560 0.74384 1.22400 0.97492 1.00926 1.09730 0.91451 1.79062 1.79545 1.80187 0.22787 0.22737 0.22732 0.77427 0.83705 0.91308 0.67592 0.75713 0.92884 0.74383 1.22402 0.97473 1.00944 1.09466 0.91827 1.80397 1.78245 1.80190 0.22667 0.22845 0.22733 0.94546 0.67119 0.91334 0.92872 0.51428 0.93250 0.74384 1.22401 0.97484 1.00939 1.09591 0.91435 1.78767 1.80113 1.79924 0.22815 0.22686 0.22759 0.73628 0.90998 0.87907 0.62083 0.85515 0.88263 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-0.07517 0.21321 1.17428 0.81390 0.73385 0.67714 0.83450 0.91528 0.86691 -0.01357 -0.06497 0.19301 1.17430 0.81389 0.73696 0.65351 0.84632 0.85401 0.91246 -0.00836 0.13629 -0.06427 1.17434 0.81406 0.75375 0.50719 0.88430 0.82020 0.92879 -0.02342 0.16302 0.17282 1.17431 0.81392 0.74222 0.65564 0.84792 0.88728 0.87699 0.04635 0.16933 -0.03527 0.50832 0.19772 0.51335 0.21744 0.51290 0.21902 0.1187 -0.4585 1.5188 1.5909 -171.5975 -161.0417 -161.1750 0.9537 -2.0358 -4.5204 -6.9928 3.5631 3.4297 0.9537 -2.0358 -4.5204 -10.7895 -43.3451 1.7941 -15.0724 -20.9114 -5.9912 -12.8215 -18.2345 1.2529 3.3676 -10815.9676 -2368.0071 -1436.5921 105.6712 -69.3260 113.7347 -10.9171 -118.6680 -41.3696 -2183.1335 -2017.7758 -636.2409 -14.1257 -31.1855 53.7655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.29879999999986 AuxInfo=1/0/N:19,14,12,20,16,10,9,18,17,13,11,15,7,4,6,5,2,1,3,8/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s8;s1s9;s9;s2s10;s10;s3s11;s4s12;s5s15s16;s6s13;s14;s7s18s19;s12;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.138138 0.000000 3.239504 7.568279 0.000000 6.417225 7.000988 5.586111 0.000000 5.593854 8.304987 3.226417 3.254759 0.000000 7.861403 3.247993 10.310149 8.494932 10.578155 0.000000 8.766393 5.605385 10.922244 8.405480 10.792006 3.255264 0.000000 2.932048 2.962214 5.175567 5.229401 6.032257 5.202470 6.024717 0.000000 2.774657 4.050156 4.100993 4.078404 4.630618 6.328075 6.908675 1.404519 0.000000 4.271579 2.775091 6.453833 5.476257 6.910626 4.106902 4.617270 1.411776 2.443618 0.000000 1.795731 4.984023 2.781759 4.622283 4.117021 7.554929 8.216598 2.399851 1.417398 3.682143 0.000000 4.094633 4.625065 4.623726 2.758133 4.111789 6.508280 6.813829 2.473811 1.409757 2.930247 2.452491 0.000000 5.190303 1.796754 7.551650 6.362121 8.006556 2.790336 4.118885 2.418141 3.573176 1.415534 4.780858 3.971668 0.000000 4.987017 4.097583 6.889695 5.434350 7.068890 4.631689 4.088736 2.464697 3.068835 1.411206 4.267412 3.238413 2.454236 0.000000 2.806098 6.187527 1.797439 4.114595 2.798839 8.740803 9.268739 3.700264 2.445866 4.872068 1.413391 2.826296 5.994850 5.293684 0.000000 4.611929 5.897780 4.096170 1.806223 2.795739 7.852252 8.050279 3.738593 2.431046 4.325123 2.816509 1.405188 5.367197 4.499278 2.436006 0.000000 4.125660 6.592969 2.789524 2.805074 1.796964 8.884612 9.206139 4.235530 2.833671 5.144041 2.459629 2.456692 6.252865 5.400819 1.418779 1.412265 0.000000 6.510310 2.806299 8.853043 7.107043 9.097289 1.796850 2.806946 3.718581 4.802541 2.449792 6.074687 4.988954 1.416948 2.834841 7.247906 6.362646 7.383935 0.000000 6.341484 4.625014 8.284627 6.275973 8.270687 4.112596 2.770797 3.739544 4.428259 2.437969 5.668572 4.413699 2.828620 1.407056 6.667709 5.635851 6.664619 2.454951 0.000000 6.991157 4.113172 9.162924 7.056542 9.201960 2.796622 1.806127 4.219216 5.134087 2.811471 6.433211 5.158568 2.443465 2.438666 7.523674 6.465008 7.549134 1.414523 1.409814 0.000000 4.953562 4.373034 5.715973 2.868935 4.963776 5.789406 5.966374 2.742197 2.179039 2.660586 3.445530 1.092460 3.507770 2.847183 3.918567 2.168202 3.441812 4.307434 3.774594 4.406168 0.000000 4.720276 4.947864 6.307589 5.090560 6.458713 5.725125 4.946352 2.708608 2.905406 2.172991 3.905542 3.047452 3.442221 1.093665 4.780603 4.101629 4.872575 3.928315 2.175734 3.432783 2.908473 0.000000 7.052682 5.717938 8.810046 6.590706 8.637118 4.964948 2.881065 4.634267 5.161810 3.432836 6.335247 5.031933 3.921479 2.176239 7.225827 6.111948 7.138003 3.439791 1.092939 2.168362 4.402827 2.515636 0.000000 0.3244256 0.0882182 0.0774858 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= 236 236 236 236 236 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 11935 NPrTT= 56367 LenC2= 8979 LenP2D= 26602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.02D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 236 236 236 237 237 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3753.10374615563 -3753.11124390560 -0.007497749973 -3753.24921114692 -0.137967241320 -3753.29331158005 -0.044100433123 -3753.35740373442 -0.064092154373 -3753.35983526628 -0.002431531859 -3753.36054967263 -0.000714406355 -3753.36058424081 -0.000034568176 -3753.36059155955 -0.000007318747 -3753.36082626595 -0.000234706399 -3753.36082670109 -0.000000435140 -3753.36082634072 0.000000360376 -3753.36082682759 -0.000000486875 -3753.36082683441 -0.000000006821 -3753.36082683465 -0.000000000236 -3753.36082683466 -0.000000000010 -3753.36082683471 -0.000000000046 -3753.36082683 17 3.743393769370e+03 -1.383522254309e+04 3.867401408562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845619. IVT= 228196 IEndB= 228196 NGot= 4160749568 MDV= 3566999542 LenX= 3566999542 LenY= 3566930457 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.66968729e-02 -1.80406986e-01 5.97535548e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.003403991 -0.029708237 -0.006183075 0.001910987 0.013695785 -0.028928367 0.020856263 -0.016678145 0.004962007 0.004526530 0.033840154 0.007472389 0.025217793 0.010012861 0.011291033 -0.022957314 0.016156626 -0.010853864 -0.030812516 0.005203187 0.019226097 0.011421686 -0.014188515 -0.034642680 -0.010396189 0.010026581 0.000778106 -0.009175113 -0.002506054 0.020860491 0.004143164 0.001254709 -0.000218591 0.002530873 0.012123958 0.002366577 0.003648094 -0.006141945 0.004675539 -0.002933673 -0.005025483 0.011682072 -0.004732760 0.002734976 -0.002888233 -0.013031198 -0.015932113 -0.007445086 -0.002200549 0.003560653 -0.000178927 0.000897470 -0.004153498 0.003975267 0.008472743 -0.005958156 0.004371368 0.017130010 -0.006887085 -0.001972091 -0.003679133 0.001237429 -0.001062823 0.005558710 -0.001924845 -0.001259570 -0.002991887 -0.000742845 0.003972362 0.034642680 0.012534404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3753.38515494539 -3753.38523124593 -0.000076300546 -3753.38523099011 0.000000255824 -3753.38564558210 -0.000414591987 -3753.38564537572 0.000000206374 -3753.38564528988 0.000000085837 -3753.38564620118 -0.000000911292 -3753.38564620788 -0.000000006699 -3753.38564620851 -0.000000000638 -3753.38564620875 -0.000000000231 -3753.38564620877 -0.000000000028 -3753.38564620868 0.000000000090 -3753.38564621 12 3.741881553100e+03 -1.368474057968e+04 3.793131788285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845619. IVT= 228196 IEndB= 228196 NGot= 4160749568 MDV= 3566999542 LenX= 3566999542 LenY= 3566930457 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.737310 -100.737046 -100.736088 -100.735721 -100.735700 -100.734192 -100.733900 -18.851238 -10.025879 -10.021253 -10.016402 -10.014555 -10.012008 -10.011926 -10.011195 -10.008773 -10.008334 -9.961183 -9.960722 -9.959651 -9.216131 -9.215858 -9.214784 -9.214581 -9.214513 -9.212883 -9.212771 -7.042721 -7.042391 -7.041373 -7.041102 -7.040904 -7.039512 -7.039060 -7.028028 -7.027773 -7.027013 -7.026780 -7.026727 -7.026448 -7.026341 -7.025781 -7.025648 -7.025500 -7.024786 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2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22398 0.97513 1.00932 1.09943 0.91554 1.80422 1.78560 1.79715 0.22664 0.22867 0.22789 0.94874 0.70519 0.85064 0.92166 0.62667 0.85036 0.74385 1.22398 0.97515 1.00929 1.09963 0.91583 1.80376 1.80238 1.78081 0.22677 0.22743 0.22899 0.94183 0.91773 0.64489 0.92497 0.94617 0.53176 0.74386 1.22398 0.97511 1.00947 1.09900 0.91686 1.78781 1.79789 1.80129 0.22829 0.22748 0.22749 0.73581 0.86421 0.90429 0.64814 0.83381 0.92237 0.74385 1.22399 0.97497 1.00971 1.09544 0.92327 1.80398 1.78582 1.79736 0.22685 0.22867 0.22795 0.94329 0.70770 0.85249 0.94394 0.63362 0.86242 0.74385 1.22399 0.97508 1.00950 1.09826 0.91541 1.78496 1.80050 1.80158 0.22857 0.22724 0.22747 0.69885 0.89797 0.90792 0.60004 0.87516 0.92616 0.74385 1.22398 0.97510 1.00947 1.09872 0.91582 1.78974 1.80080 1.79647 0.22814 0.22764 0.22746 0.76023 0.89665 0.84776 0.68520 0.92416 0.79763 0.74385 1.22400 0.97490 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0.21941 -0.12022 1.17437 0.81410 0.75411 0.52041 0.88658 0.78144 0.94979 -0.04217 0.20412 0.15003 1.17443 0.81396 0.74003 0.68976 0.81005 0.84890 0.89221 0.01456 0.22468 -0.07239 0.50570 0.19026 0.50938 0.20759 0.50877 0.22202 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 Cl Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H 0.059309 0.054784 0.052843 0.014678 0.057507 0.051179 0.018315 -0.262722 0.548763 0.491491 -0.379712 -0.339254 -0.311995 -0.344404 -0.009737 -0.066934 -0.125948 -0.035449 -0.192780 -0.136201 0.304034 0.283026 0.269205 0.00000 -2.49975407e-01 -2.88335732e-02 9.16975260e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6354 -0.0733 2.3307 2.4169 -174.9924 -164.6463 -159.5001 -0.2019 -3.2269 -3.4588 -8.6128 1.7333 6.8795 -0.2019 -3.2269 -3.4588 -32.3387 1.2074 95.9600 -19.9155 -5.5480 27.2475 -26.7469 -3.4255 28.4695 0.9775 -12458.2852 -1854.5070 -1859.7430 -25.9562 31.2472 -15.2307 -398.6137 -12.1950 -438.3088 -2376.2692 -2351.9791 -626.1146 -146.4289 5.3042 -0.2306 0 -3753.3856462 4.587E-9 4.655E-6 -6.4034127,1.2886584,5.1147543,-0.1500859,-2.3991326,-2.5715598 C01 [X(C12H3Cl7O1)] -0.2499754 -0.0288336 0.9169753 @ -0.000002780 -0.000001961 0.000000916 -0.000000102 -0.000001752 0.000004318 0.000001048 -0.000007648 -0.000002247 0.000004232 -0.000004243 -0.000006724 0.000001657 -0.000002779 -0.000003679 -0.000003369 0.000001062 0.000003134 0.000001360 0.000004634 0.000000304 0.000001600 -0.000003105 -0.000003892 0.000008129 -0.000001685 -0.000004023 -0.000007373 -0.000006571 0.000016630 0.000000060 -0.000001124 0.000000377 0.000003311 0.000000776 -0.000004157 -0.000008906 0.000006831 -0.000003087 0.000005778 0.000002231 -0.000002111 -0.000003136 0.000001549 0.000003527 -0.000003978 0.000004161 0.000001388 -0.000000536 -0.000004134 -0.000006159 0.000009741 0.000002003 -0.000004797 -0.000009141 0.000005197 -0.000002129 0.000002664 0.000001610 0.000012473 0.000000084 -0.000000721 -0.000000850 -0.000001804 0.000001387 -0.000001321 0.000001459 0.000004283 0.000002111 408.29879999999986 AuxInfo=1/0/N:19,14,12,20,16,10,9,18,17,13,11,15,7,4,6,5,2,1,3,8/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s8;s1s9;s9;s2s10;s10;s3s11;s4s12;s5s15s16;s6s13;s14;s7s18s19;s12;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000092385 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H3Cl7O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 408.29879999999986 0 1 AuxInfo=1/0/N:19,14,12,20,16,10,9,18,17,13,11,15,7,4,6,5,2,1,3,8/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s8;s1s9;s9;s2s10;s10;s3s11;s4s12;s5s15s16;s6s13;s14;s7s18s19;s12;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6764.inp" -scrdir="/scratch/" chk=000092385-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 000092385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000097 0.000039 0.086289 0.035199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.537353e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2396.3416370806 262 576 262 101 101 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 23 23 23 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 0 408.29879999999986 AuxInfo=1/0/N:19,14,12,20,16,10,9,18,17,13,11,15,7,4,6,5,2,1,3,8/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s8;s1s9;s9;s2s10;s10;s3s11;s4s12;s5s15s16;s6s13;s14;s7s18s19;s12;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.138137 0.000000 3.239504 7.568280 0.000000 6.417224 7.000987 5.586111 0.000000 5.593854 8.304987 3.226417 3.254760 0.000000 7.861403 3.247993 10.310149 8.494932 10.578155 0.000000 8.766393 5.605384 10.922244 8.405480 10.792007 3.255264 0.000000 2.932047 2.962214 5.175567 5.229401 6.032257 5.202471 6.024717 0.000000 2.774657 4.050156 4.100993 4.078404 4.630618 6.328075 6.908675 1.404519 0.000000 4.271578 2.775090 6.453833 5.476257 6.910627 4.106902 4.617269 1.411777 2.443618 0.000000 1.795730 4.984022 2.781760 4.622283 4.117022 7.554929 8.216597 2.399851 1.417398 3.682143 0.000000 4.094632 4.625065 4.623726 2.758133 4.111789 6.508281 6.813829 2.473811 1.409757 2.930248 2.452490 0.000000 5.190303 1.796753 7.551650 6.362120 8.006557 2.790336 4.118885 2.418142 3.573176 1.415533 4.780858 3.971669 0.000000 4.987016 4.097582 6.889695 5.434350 7.068890 4.631689 4.088735 2.464697 3.068835 1.411206 4.267412 3.238413 2.454236 0.000000 2.806098 6.187527 1.797440 4.114595 2.798840 8.740804 9.268738 3.700263 2.445865 4.872067 1.413391 2.826295 5.994850 5.293684 0.000000 4.611928 5.897780 4.096169 1.806224 2.795739 7.852252 8.050278 3.738592 2.431046 4.325123 2.816509 1.405187 5.367197 4.499278 2.436006 0.000000 4.125660 6.592970 2.789524 2.805074 1.796964 8.884613 9.206139 4.235530 2.833671 5.144042 2.459630 2.456692 6.252866 5.400820 1.418779 1.412266 0.000000 6.510309 2.806299 8.853043 7.107043 9.097289 1.796851 2.806946 3.718582 4.802541 2.449791 6.074687 4.988954 1.416947 2.834840 7.247905 6.362646 7.383935 0.000000 6.341483 4.625014 8.284627 6.275972 8.270687 4.112597 2.770797 3.739544 4.428258 2.437969 5.668571 4.413699 2.828621 1.407056 6.667708 5.635851 6.664619 2.454952 0.000000 6.991156 4.113172 9.162924 7.056542 9.201960 2.796622 1.806127 4.219216 5.134087 2.811471 6.433210 5.158569 2.443465 2.438665 7.523673 6.465008 7.549135 1.414523 1.409815 0.000000 4.953562 4.373034 5.715972 2.868934 4.963776 5.789406 5.966374 2.742197 2.179038 2.660586 3.445529 1.092461 3.507771 2.847184 3.918566 2.168201 3.441812 4.307434 3.774594 4.406169 0.000000 4.720276 4.947864 6.307589 5.090560 6.458713 5.725125 4.946351 2.708608 2.905406 2.172991 3.905542 3.047452 3.442221 1.093666 4.780603 4.101629 4.872576 3.928314 2.175733 3.432783 2.908474 0.000000 7.052681 5.717937 8.810045 6.590705 8.637118 4.964948 2.881065 4.634267 5.161809 3.432836 6.335246 5.031932 3.921479 2.176238 7.225825 6.111947 7.138003 3.439791 1.092938 2.168363 4.402827 2.515635 0.000000 C12H3Cl7O 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 0 408.29879999999986 AuxInfo=1/0/N:19,14,12,20,16,10,9,18,17,13,11,15,7,4,6,5,2,1,3,8/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s8;s1s9;s9;s2s10;s10;s3s11;s4s12;s5s15s16;s6s13;s14;s7s18s19;s12;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.3244256 0.0882182 0.0774858 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= 11935 NPrTT= 56367 LenC2= 8979 LenP2D= 26602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.02D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 234 235 235 236 236 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3753.16633643332 -3753.16256530372 0.003771129606 -3753.24910412535 -0.086538821635 -3753.18627033581 0.062833789541 -3753.36995660288 -0.183686267068 -3753.38273019008 -0.012773587204 -3753.38491291823 -0.002182728153 -3753.38516790716 -0.000254988930 -3753.38521996935 -0.000052062186 -3753.38569501631 -0.000475046961 -3753.38569473825 0.000000278060 -3753.38569487231 -0.000000134060 -3753.38569557975 -0.000000707440 -3753.38569564779 -0.000000068041 -3753.38569564973 -0.000000001940 -3753.38569564983 -0.000000000097 -3753.38569564989 -0.000000000059 -3753.38569564981 0.000000000073 -3753.38569565 18 3.741881336697e+03 -1.368474006933e+04 3.793131399905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845511. IVT= 228088 IEndB= 228088 NGot= 939524096 MDV= 345774178 LenX= 345774178 LenY= 345705093 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= 34453 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602624880. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.26D-14 1.39D-09 XBig12= 5.81D+02 1.17D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.26D-14 1.39D-09 XBig12= 9.28D+01 2.03D+00. 69 vectors produced by pass 2 Test12= 2.26D-14 1.39D-09 XBig12= 1.22D+00 2.22D-01. 69 vectors produced by pass 3 Test12= 2.26D-14 1.39D-09 XBig12= 3.15D-03 5.71D-03. 69 vectors produced by pass 4 Test12= 2.26D-14 1.39D-09 XBig12= 1.85D-06 9.38D-05. 30 vectors produced by pass 5 Test12= 2.26D-14 1.39D-09 XBig12= 3.64D-10 1.42D-06. 3 vectors produced by pass 6 Test12= 2.26D-14 1.39D-09 XBig12= 9.74D-14 2.50D-08. 1 vectors produced by pass 7 Test12= 2.26D-14 1.39D-09 XBig12= 4.55D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 379 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.650 11.750 199.351 5.002 -7.519 127.079 509.257 26.234 397.729 20.680 -22.435 233.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1969.300S 2017-06-20T02:12:40.000+02:00 -100.73731 -100.73705 -100.73610 -100.73571 -100.73570 -100.73420 -100.73390 -18.85123 -10.02588 -10.02125 -10.01640 -10.01456 -10.01201 -10.01193 -10.01120 -10.00878 -10.00834 -9.96119 -9.96073 -9.95965 -9.21613 -9.21586 -9.21479 -9.21458 -9.21451 -9.21289 -9.21277 -7.04272 -7.04240 -7.04138 -7.04110 -7.04090 -7.03952 -7.03906 -7.02803 -7.02778 -7.02702 -7.02679 -7.02674 -7.02645 -7.02633 -7.02578 -7.02566 -7.02549 -7.02479 -7.02467 -7.02401 -7.02375 -1.03864 -0.88067 -0.87213 -0.83736 -0.82617 -0.81808 -0.80503 -0.79359 -0.78674 -0.77989 -0.72161 -0.70739 -0.70192 -0.68368 -0.62254 -0.59848 -0.58575 -0.56767 -0.53219 -0.50783 -0.49433 -0.48469 -0.46874 -0.44237 -0.44089 -0.43031 -0.42883 -0.42389 -0.41934 -0.40465 -0.39550 -0.39312 -0.38769 -0.36941 -0.36400 -0.35274 -0.33991 -0.32612 -0.31655 -0.31236 -0.31049 -0.30887 -0.30706 -0.30456 -0.29863 -0.29167 -0.28733 -0.27949 -0.27576 -0.25392 -0.25269 -0.24636 -0.23073 -0.09795 -0.09324 -0.08796 -0.08688 -0.08278 -0.07431 -0.04290 -0.02370 -0.00856 -0.00386 -0.00298 0.04301 0.05268 0.05571 0.09086 0.10771 0.12104 0.14106 0.16154 0.17392 0.18851 0.19304 0.19669 0.20888 0.23049 0.23983 0.24088 0.25360 0.28079 0.29702 0.30008 0.30494 0.31059 0.31685 0.32019 0.32237 0.32776 0.33101 0.33276 0.33900 0.34612 0.34801 0.35295 0.35370 0.36598 0.37098 0.37722 0.38163 0.38974 0.41057 0.43365 0.43879 0.45425 0.47033 0.47558 0.47855 0.49037 0.49530 0.50166 0.50741 0.51552 0.52533 0.55484 0.56989 0.58361 0.58974 0.60120 0.61257 0.62050 0.62329 0.63308 0.64448 0.65218 0.66299 0.67263 0.67695 0.68690 0.69332 0.70483 0.71030 0.71536 0.71619 0.73007 0.74511 0.75778 0.77156 0.78349 0.83007 0.84197 0.87268 0.87975 0.89119 0.90417 0.92350 0.93525 0.93776 0.95036 0.95947 0.98726 1.00080 1.01321 1.06274 1.07715 1.12068 1.13988 1.14991 1.17731 1.19862 1.23639 1.27104 1.34889 1.38601 1.76509 5.80990 5.81668 5.81753 5.82326 5.84172 5.84871 5.85091 5.85390 5.85498 5.86197 5.87286 5.87648 5.87786 5.88182 5.88450 5.89000 5.89772 5.89994 5.91023 5.95647 5.97346 8.63342 8.69140 8.80850 8.84570 8.88250 8.91859 8.93275 22.17753 22.22683 22.48086 22.49175 22.51498 22.52002 22.58690 22.60478 22.61538 22.65381 22.73024 22.74057 41.53023 217.51591 217.58267 217.71570 217.75849 217.79955 217.83472 217.84839 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 Cl Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H 0.059343 0.054791 0.052778 0.014649 0.057544 0.051147 0.018335 -0.262693 0.548779 0.491356 -0.379649 -0.339447 -0.311892 -0.344372 -0.009571 -0.066862 -0.126071 -0.035492 -0.192786 -0.136193 0.304068 0.283021 0.269217 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 16 17 18 19 20 Cl Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C 0.059343 0.054791 0.052778 0.014649 0.057544 0.051147 0.018335 -0.262693 0.548779 0.491356 -0.379649 -0.035378 -0.311892 -0.061350 -0.009571 -0.066862 -0.126071 -0.035492 0.076431 -0.136193 0.00000 2.47581326e-01 6.31208920e-01 -6.66675968e-01 3.06650234e+02 1.17502241e+01 1.99350518e+02 5.00224471e+00 -7.51896093e+00 1.27079356e+02 -2.8689 0.0025 0.0029 0.0037 2.2031 4.7383 11.4055 19.3693 32.6228 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 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 11.1403 19.2397 32.6177 65.0785 77.0694 78.3789 108.4495 129.7176 148.4631 193.2836 196.5526 201.6912 207.5503 215.3537 232.4687 239.7266 262.6471 302.9985 319.0176 329.3210 335.8894 339.9982 406.9717 443.4721 470.3905 506.7117 520.5286 524.2302 536.7126 561.5292 597.5924 606.4861 678.0530 690.9944 716.5474 735.3408 742.1087 785.6595 809.8685 844.8497 858.4266 940.2117 944.4546 1041.3513 1050.3200 1140.5828 1161.3294 1163.0296 1211.6361 1252.6765 1327.6413 1349.9023 1358.7722 1361.2334 1405.7207 1427.6818 1548.2675 1561.9109 1566.0836 1581.4081 3163.6151 3179.3080 3183.9181 15.3700 18.0058 21.3057 25.4148 31.5572 30.4249 8.8092 19.9583 12.4855 29.2617 27.3653 31.6944 33.8635 17.7986 7.3375 12.4249 7.2485 10.2200 21.8416 27.4197 23.5236 13.1441 10.3417 14.4684 9.4114 4.5784 6.4660 4.9835 11.5492 6.1099 9.4496 11.3115 7.9048 10.5727 6.3753 6.2463 8.6430 11.1531 1.4219 7.9253 1.5322 3.7508 1.7549 9.0974 9.0162 1.6389 1.6779 1.9381 3.5558 5.4456 9.6704 8.7698 6.7014 8.2388 3.8619 2.8807 9.6549 8.8238 8.1638 8.0605 1.0893 1.0924 1.0973 0.0011 0.0039 0.0134 0.0634 0.1104 0.1101 0.0610 0.1979 0.1621 0.6441 0.6229 0.7596 0.8595 0.4863 0.2336 0.4207 0.2946 0.5528 1.3097 1.7521 1.5637 0.8952 1.0092 1.6765 1.2269 0.6926 1.0322 0.8069 1.9601 1.1351 1.9883 2.4514 2.1412 2.9743 1.9286 1.9900 2.8045 4.0561 0.5495 3.3329 0.6652 1.9536 0.9223 5.8125 5.8603 1.2562 1.3333 1.5446 3.0756 5.0347 10.0428 9.4156 7.2897 8.9945 4.4962 3.4595 13.6361 12.6829 11.7970 11.8769 6.4232 6.5055 6.5537 0.9549 0.1319 0.0904 0.3508 0.0246 0.0673 0.5205 0.0425 0.5729 0.1546 0.0181 0.0050 0.0206 0.1528 4.6952 3.3552 1.6818 0.8012 0.1795 0.4013 0.9969 3.7175 1.8072 13.3486 7.5270 1.5560 4.4728 4.2491 6.5373 7.5061 8.7539 14.6764 18.4182 30.6829 1.3837 6.7764 40.6580 45.6355 50.7156 33.8856 11.8094 72.0108 32.4657 17.3955 130.3161 2.7269 63.5185 21.3951 31.8982 178.9856 154.9713 28.1678 29.6536 21.4099 381.7245 233.7071 24.9904 0.5073 138.5527 9.6273 1.8073 1.2414 0.2641 17 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.07 -0.04 -0.11 -0.18 0.11 -0.02 -0.03 0.00 0.16 0.17 -0.05 -0.02 0.09 -0.01 0.21 -0.16 0.17 0.20 0.03 0.02 0.10 0.01 -0.08 -0.31 0.02 -0.06 -0.17 0.01 -0.06 -0.21 -0.01 -0.04 -0.08 0.08 -0.06 -0.16 -0.07 0.03 -0.07 0.10 -0.12 -0.24 0.01 -0.03 0.03 0.10 -0.05 -0.04 0.07 -0.03 0.06 -0.06 0.06 0.03 0.10 -0.09 -0.15 0.02 -0.01 -0.01 0.10 -0.08 -0.24 0.15 -0.18 -0.34 0.17 -0.13 -0.17 -0.02 0.02 -0.16 0.03 0.20 0.23 0.00 0.09 -0.27 0.05 -0.10 0.29 0.04 0.03 -0.03 0.00 0.20 0.04 -0.06 -0.12 -0.23 0.00 -0.09 0.14 0.00 -0.07 0.09 -0.01 -0.09 0.06 0.00 -0.02 -0.04 0.02 -0.09 0.18 0.00 0.04 0.09 -0.05 -0.20 -0.04 0.01 0.02 -0.08 0.03 -0.06 0.15 0.02 -0.01 0.01 -0.01 0.04 0.00 -0.06 -0.21 -0.13 -0.04 -0.09 -0.11 0.03 -0.14 0.27 -0.06 -0.29 -0.05 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