Gaussian 09 GINC-KIMIK2034 CBGUSER 000290075 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.13549999999987 0 1 AuxInfo=1/0/N:19,18,12,14,9,8,15,7,11,13,10,17,16,4,6,3,5,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:33OOOOO1O1C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s9;s7;s2s10;s12s13;s11;s3s5s11;s4s6s15;s1;s2;s8;s9;s12;s14;s15;s15;s18;s18;s18;s19;s19;s19;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23167.inp" -scrdir="/scratch/" chk=000290075.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000290075 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 16 16 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 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 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 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 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 15 15 15 18 18 18 19 19 19 10 18 13 19 16 32 17 33 16 17 8 9 12 10 20 11 21 13 15 16 14 22 14 23 17 24 25 26 27 28 29 30 31 1.3881 1.4552 1.3871 1.4557 1.3791 0.9964 1.3772 0.995 1.2092 1.2069 1.4018 1.4732 1.4047 1.3985 1.0973 1.3434 1.1022 1.4142 1.498 1.4857 1.3954 1.0896 1.4009 1.09 1.5029 1.1172 1.1217 1.0933 1.0956 1.0956 1.0962 1.0952 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 10 13 16 17 8 8 9 7 7 10 7 7 11 1 1 8 9 9 15 7 7 14 2 2 10 12 12 13 11 11 11 17 17 24 3 3 5 4 4 6 1 1 1 26 26 27 2 2 2 29 29 30 1 2 3 4 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 32 33 9 12 12 10 20 20 11 21 21 8 13 13 15 16 16 14 22 22 10 14 14 13 23 23 17 24 25 24 25 25 5 11 11 6 15 15 26 27 28 27 28 28 29 30 31 30 31 31 113.9726 114.2174 112.1513 112.7932 120.2244 120.5003 119.2652 119.2906 121.1729 119.5353 124.9251 114.5512 120.5231 116.7907 122.8223 120.2298 124.8456 121.318 113.8338 120.2873 120.0741 119.6381 123.285 116.5019 120.0524 119.6239 121.2156 119.16 111.9608 110.8832 110.7956 108.8008 109.3901 104.7426 119.3643 111.5688 129.063 119.8154 108.9231 131.2447 109.1056 110.8594 102.0702 111.453 111.2104 111.7503 110.9606 102.1261 108.9685 111.7452 111.2776 111.3904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 10 10 10 19 19 13 13 13 32 32 33 33 9 9 12 12 8 8 12 12 8 8 9 9 7 7 20 20 7 7 21 21 1 1 8 8 9 9 9 16 16 16 9 9 15 15 7 7 22 22 2 2 10 10 11 11 24 24 25 25 1 1 1 1 1 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 10 10 18 18 18 13 13 19 19 19 16 16 17 17 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 8 13 26 27 28 10 14 29 30 31 5 11 6 15 10 20 10 20 11 21 11 21 14 22 14 22 1 13 1 13 15 16 15 16 2 14 2 14 17 24 25 17 24 25 3 5 3 5 13 23 13 23 12 23 12 23 4 6 4 6 4 6 -118.3934 66.1615 68.8568 -54.2498 -173.3935 63.147 -121.4669 -53.1498 -172.3652 69.7099 -1.4298 179.2232 -1.7342 179.5957 178.1258 -1.4925 -0.7114 179.6704 68.0723 -112.2025 -113.0763 66.649 0.8411 -179.429 -178.0072 1.7228 -175.9069 -0.3367 3.7177 179.2878 0.3791 179.7557 -179.3308 0.0459 -8.2108 176.5599 176.4954 1.2661 -89.7004 32.0196 147.884 90.8818 -147.3983 -31.5338 4.9487 -174.3184 -175.6106 5.1223 0.093 179.8171 -179.6382 0.0859 -176.681 3.5892 -1.1367 179.1334 -158.7982 22.7365 78.2938 -100.1715 -35.5852 145.9495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8918 LenP2D= 28939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.75D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00336 0.00641 0.00820 0.00968 0.00971 0.01522 0.01750 0.01833 0.01896 0.01966 0.01991 0.02000 0.02036 0.02072 0.02100 0.02115 0.02120 0.02156 0.02272 0.03493 0.03710 0.04579 0.05073 0.06006 0.06219 0.10042 0.10151 0.10214 0.10591 0.10686 0.13902 0.15238 0.15776 0.15976 0.15996 0.15997 0.16001 0.16008 0.16016 0.16066 0.16199 0.16284 0.17201 0.22085 0.22700 0.22933 0.23298 0.23646 0.23918 0.24629 0.24724 0.24838 0.24994 0.25017 0.25200 0.26195 0.27204 0.31454 0.31653 0.32045 0.32486 0.32839 0.33418 0.33652 0.33992 0.34116 0.34186 0.34205 0.34336 0.34428 0.34494 0.34824 0.34914 0.36153 0.37560 0.39065 0.41540 0.42754 0.44857 0.45332 0.45616 0.46732 0.46833 0.47245 0.48120 0.48610 0.48808 0.49946 0.50274 0.58837 0.83959 0.99956 RFO step: Lambda=-2.74795525D-08. 1 2 0.00080255 0.00000052 0.00000043 0.00000007 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 R30 R31 R32 R33 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 A49 A50 A51 A52 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 2.67442 2.80200 2.66030 2.80679 2.65874 1.87839 2.64896 1.88198 2.37990 2.35968 2.69255 2.77558 2.69777 2.65906 2.06443 2.59902 2.07551 2.69775 2.86247 2.80409 2.65635 2.07127 2.67143 2.06799 2.88005 2.08959 2.08578 2.09064 2.08858 2.07932 2.08620 2.07898 2.08976 1.99552 2.01762 1.88825 1.90349 2.16806 2.05932 2.05556 2.11265 2.12095 2.04758 2.26588 2.00367 2.01329 2.05932 2.12512 2.09765 2.21106 2.08847 1.98260 2.11475 2.08078 2.08766 2.14313 2.06001 2.07963 2.10156 2.12038 2.06095 1.98999 1.93644 1.91632 1.87837 1.86539 1.87236 2.11078 1.99541 2.17699 2.13206 1.92471 2.22604 1.92080 1.93920 1.83903 1.91566 1.91850 1.92950 1.94036 1.83623 1.91326 1.93544 1.91753 1.91960 -2.03115 1.16067 1.10517 -1.02032 -3.11053 1.04873 -2.12403 -0.96406 -3.06033 1.15944 -0.00670 3.13292 -0.01451 -3.12822 3.13749 0.06574 0.01991 -3.05184 0.48608 -2.68550 -2.67948 0.43212 -0.00984 3.13129 -3.12899 0.01214 -3.12929 -0.03710 -0.05470 3.03748 0.09236 -3.10194 -3.01910 0.06978 -0.03939 3.13371 -3.12967 0.04343 -1.70774 0.41637 2.48307 1.48383 -2.67524 -0.60854 0.02513 -3.11852 3.12061 -0.02305 0.01715 3.13208 -3.12397 -0.00904 3.13808 0.02225 -0.03352 3.13384 -2.83533 0.33603 1.29198 -1.81984 -0.71452 2.45684 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 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0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00007 0.00004 0.00001 0.00005 0.00002 0.00013 0.00003 -0.00014 0.00001 -0.00006 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00009 -0.00002 0.00002 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00012 -0.00002 0.00009 -0.00011 -0.00002 0.00002 -0.00001 0.00001 0.00005 -0.00005 -0.00009 0.00002 0.00008 0.00017 -0.00014 -0.00003 -0.00006 0.00010 -0.00003 0.00001 -0.00002 0.00001 -0.00016 0.00013 0.00002 -0.00002 -0.00004 0.00007 0.00000 -0.00005 0.00010 -0.00004 -0.00008 0.00006 0.00011 -0.00008 -0.00002 -0.00006 -0.00001 0.00007 -0.00002 -0.00003 0.00016 0.00005 -0.00006 -0.00008 -0.00006 0.00008 0.00003 0.00000 -0.00001 -0.00003 0.00036 0.00057 0.00094 0.00092 0.00094 0.00062 0.00046 -0.00091 -0.00092 -0.00094 -0.00022 -0.00023 -0.00010 -0.00003 -0.00027 -0.00040 -0.00011 -0.00024 0.00040 0.00054 0.00024 0.00038 0.00001 0.00008 0.00017 0.00024 0.00030 0.00009 0.00043 0.00022 0.00013 0.00043 -0.00001 0.00030 -0.00034 -0.00018 -0.00013 0.00003 -0.00021 -0.00030 -0.00019 -0.00051 -0.00060 -0.00049 -0.00076 -0.00077 -0.00049 -0.00050 0.00010 0.00015 0.00003 0.00008 0.00004 -0.00001 -0.00012 -0.00016 -0.00031 -0.00023 -0.00022 -0.00014 -0.00023 -0.00016 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00007 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 -0.00003 -0.00007 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00002 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00005 -0.00006 0.00001 -0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00005 -0.00002 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-0.00002 -0.00003 0.00006 -0.00002 0.00002 -0.00002 0.00000 -0.00018 0.00014 0.00003 -0.00003 -0.00005 0.00009 -0.00003 -0.00001 0.00009 0.00001 -0.00014 0.00007 0.00007 -0.00009 0.00001 -0.00008 -0.00004 0.00012 0.00000 -0.00004 0.00013 0.00010 -0.00008 -0.00012 -0.00004 0.00000 0.00007 0.00000 -0.00001 -0.00003 0.00019 0.00025 0.00140 0.00130 0.00138 0.00100 0.00070 -0.00146 -0.00144 -0.00144 -0.00024 -0.00030 -0.00010 -0.00012 -0.00016 -0.00019 -0.00016 -0.00020 0.00029 0.00045 0.00030 0.00045 0.00005 0.00013 0.00005 0.00013 0.00027 0.00020 0.00030 0.00023 0.00003 0.00042 -0.00013 0.00027 -0.00047 -0.00017 -0.00041 -0.00011 -0.00007 -0.00008 0.00006 -0.00045 -0.00046 -0.00032 -0.00078 -0.00084 -0.00044 -0.00050 0.00003 0.00021 -0.00005 0.00013 0.00029 0.00012 0.00000 -0.00017 -0.00071 -0.00072 -0.00069 -0.00070 -0.00071 -0.00072 2.67431 2.80191 2.66035 2.80681 2.65880 1.87841 2.64912 1.88202 2.37979 2.35968 2.69252 2.77562 2.69773 2.65905 2.06445 2.59901 2.07550 2.69782 2.86245 2.80405 2.65638 2.07126 2.67136 2.06799 2.88003 2.08959 2.08580 2.09066 2.08858 2.07932 2.08618 2.07897 2.08976 1.99557 2.01758 1.88827 1.90337 2.16802 2.05935 2.05558 2.11264 2.12098 2.04757 2.26579 2.00369 2.01336 2.05953 2.12493 2.09763 2.21103 2.08853 1.98258 2.11476 2.08076 2.08766 2.14295 2.06015 2.07966 2.10152 2.12033 2.06104 1.98996 1.93643 1.91642 1.87838 1.86525 1.87243 2.11085 1.99532 2.17701 2.13197 1.92467 2.22615 1.92080 1.93917 1.83917 1.91576 1.91841 1.92938 1.94032 1.83623 1.91333 1.93544 1.91752 1.91958 -2.03096 1.16092 1.10658 -1.01902 -3.10915 1.04973 -2.12333 -0.96552 -3.06177 1.15800 -0.00694 3.13262 -0.01461 -3.12834 3.13733 0.06555 0.01975 -3.05203 0.48637 -2.68506 -2.67918 0.43257 -0.00979 3.13142 -3.12894 0.01227 -3.12902 -0.03691 -0.05440 3.03771 0.09239 -3.10151 -3.01923 0.07005 -0.03986 3.13354 -3.13008 0.04332 -1.70781 0.41629 2.48313 1.48339 -2.67570 -0.60886 0.02435 -3.11936 3.12017 -0.02355 0.01718 3.13229 -3.12403 -0.00892 3.13836 0.02237 -0.03352 3.13367 -2.83605 0.33531 1.29129 -1.82054 -0.71524 2.45612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.003576 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.159772e-08 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 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 15 15 15 18 18 18 19 19 19 10 18 13 19 16 32 17 33 16 17 8 9 12 10 20 11 21 13 15 16 14 22 14 23 17 24 25 26 27 28 29 30 31 1.4152 1.4828 1.4078 1.4853 1.4069 0.994 1.4018 0.9959 1.2594 1.2487 1.4248 1.4688 1.4276 1.4071 1.0924 1.3753 1.0983 1.4276 1.5148 1.4839 1.4057 1.0961 1.4137 1.0943 1.5241 1.1058 1.1037 1.1063 1.1052 1.1003 1.104 1.1001 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 10 13 16 17 8 8 9 7 7 10 7 7 11 1 1 8 9 9 15 7 7 14 2 2 10 12 12 13 11 11 11 17 17 24 3 3 5 4 4 6 1 1 1 26 26 27 2 2 2 29 29 30 1 2 3 4 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 32 33 9 12 12 10 20 20 11 21 21 8 13 13 15 16 16 14 22 22 10 14 14 13 23 23 17 24 25 24 25 25 5 11 11 6 15 15 26 27 28 27 28 28 29 30 31 30 31 31 114.3348 115.6012 108.1887 109.0621 124.2206 117.9906 117.7751 121.046 121.5214 117.3177 129.8252 114.8017 115.3532 117.9905 121.7603 120.1864 126.6843 119.6604 113.5947 121.166 119.2197 119.6143 122.7922 118.03 119.1542 120.4103 121.4889 118.0838 114.0178 110.9496 109.7973 107.6229 106.8792 107.2781 120.9387 114.3287 124.7325 122.1578 110.2775 127.5424 110.0538 111.1082 105.3688 109.7593 109.9217 110.5522 111.1742 105.2082 109.6219 110.8925 109.8663 109.9852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 10 10 10 19 19 13 13 13 32 32 33 33 9 9 12 12 8 8 12 12 8 8 9 9 7 7 20 20 7 7 21 21 1 1 8 8 9 9 9 16 16 16 9 9 15 15 7 7 22 22 2 2 10 10 11 11 24 24 25 1 1 1 1 1 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 10 10 18 18 18 13 13 19 19 19 16 16 17 17 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 8 13 26 27 28 10 14 29 30 31 5 11 6 15 10 20 10 20 11 21 11 21 14 22 14 22 1 13 1 13 15 16 15 16 2 14 2 14 17 24 25 17 24 25 3 5 3 5 13 23 13 23 12 23 12 23 4 6 4 6 4 -116.3763 66.5015 63.3218 -58.4601 -178.2203 60.088 -121.698 -55.2368 -175.3438 66.4312 -0.3839 179.5029 -0.8314 -179.2338 179.765 3.7666 1.141 -174.8574 27.8505 -153.868 -153.5228 24.7587 -0.5636 179.4098 -179.2777 0.6957 -179.2952 -2.1259 -3.1343 174.035 5.292 -177.7279 -172.9817 3.9984 -2.257 179.5482 -179.3171 2.4881 -97.8461 23.8564 142.2697 85.0173 -153.2801 -34.8668 1.44 -178.6782 178.7976 -1.3206 0.9828 179.4552 -178.9905 -0.5181 179.7986 1.275 -1.9206 179.5558 -162.4527 19.2531 74.025 -104.2692 -40.9392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:19,18,12,14,9,8,15,7,11,13,10,17,16,4,6,3,5,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:33OOOOO1O1C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s9;s7;s2s10;s12s13;s11;s3s5s11;s4s6s15;s1;s2;s8;s9;s12;s14;s15;s15;s18;s18;s18;s19;s19;s19;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.932605 0.000000 7.317082 8.333824 0.000000 5.673936 7.409331 5.542547 0.000000 7.751140 8.948070 2.235944 4.198369 0.000000 4.423400 6.600308 4.582421 2.237481 4.123284 0.000000 3.660079 4.180702 4.163028 4.853708 4.923433 3.716580 0.000000 2.373292 3.727361 5.019890 4.544454 5.579322 3.157525 1.401827 0.000000 4.864082 5.653173 2.696382 4.612731 3.608591 3.468678 1.473209 2.492919 0.000000 1.388093 2.465184 6.375845 5.400571 6.919262 4.224471 2.416428 1.398485 3.769213 0.000000 5.497782 6.533731 2.369748 3.647101 2.435958 2.932755 2.498196 3.220915 1.343357 4.540544 0.000000 4.184578 3.655219 4.994428 5.904894 5.835167 5.048333 1.404742 2.436664 2.483342 2.799045 3.514537 0.000000 2.460701 1.387055 6.949486 6.379847 7.604190 5.445115 2.796355 2.438727 4.268978 1.414248 5.177581 2.417088 0.000000 3.725797 2.370794 6.357567 6.591801 7.129468 5.781256 2.428508 2.820041 3.768324 2.438657 4.757835 1.395407 1.400917 0.000000 5.313047 6.455744 3.711721 2.344754 2.887298 2.471263 3.042798 3.377510 2.519602 4.508811 1.498045 3.998773 5.215628 4.996662 0.000000 6.869764 7.981822 1.379071 4.279212 1.209205 3.709826 3.859037 4.605962 2.467161 5.966043 1.485738 4.789327 6.612717 6.111398 2.500060 0.000000 4.905036 6.673004 4.440937 1.377207 3.560428 1.206939 3.665101 3.417955 3.337327 4.481670 2.487322 4.850040 5.507895 5.655745 1.502899 3.305465 0.000000 1.455248 3.094663 8.336182 5.745940 8.460366 4.992672 4.627700 3.422842 5.851262 2.384537 6.291912 5.011164 3.073002 4.378455 5.782154 7.703652 5.300102 0.000000 3.052274 1.455734 9.052459 8.317041 9.853974 7.226690 5.012689 4.371080 6.447734 3.059707 7.426161 4.641995 2.387388 3.446832 7.468502 8.831944 7.513607 3.368042 0.000000 2.581757 4.621147 4.867035 4.014557 5.280294 2.273011 2.182127 1.097314 2.732069 2.161673 3.158148 3.437517 3.430423 3.917310 3.238901 4.397555 2.849405 3.611137 5.112384 0.000000 5.507741 6.175345 2.330928 5.596470 3.901037 4.282659 2.175913 3.216056 1.102210 4.418656 2.126849 2.895911 4.811797 4.195201 3.515685 2.694465 4.291493 6.635452 6.834969 3.447738 0.000000 5.273945 4.522733 4.798635 6.423653 5.730852 5.714150 2.166729 3.422503 2.693004 3.888677 3.651682 1.089643 3.403882 2.153674 4.300384 4.711736 5.389662 6.075220 5.528261 4.337648 2.875827 0.000000 4.608994 2.568242 7.123666 7.519492 7.929447 6.838896 3.424087 3.909945 4.652087 3.421373 5.634047 2.170689 2.153791 1.090025 5.876880 6.928281 6.643179 5.116992 3.637989 5.007157 4.978752 2.499217 0.000000 4.862042 5.635568 4.494283 2.755140 3.873788 3.057698 2.741573 3.082185 2.729401 3.965227 2.164595 3.424173 4.479880 4.243624 1.117210 3.399994 2.142221 5.181566 6.767266 3.245730 3.804121 3.790580 5.059933 0.000000 6.373871 7.390177 3.946414 2.442543 2.527306 3.266240 4.042040 4.484329 3.371837 5.571277 2.166888 4.840136 6.189485 5.866021 1.121665 2.598165 2.153177 6.730948 8.478059 4.350099 4.253986 4.964449 6.655083 1.773155 0.000000 2.086744 3.779655 8.024616 4.821797 7.876492 4.383116 4.565848 3.408333 5.644472 2.716829 5.857805 5.082441 3.531949 4.656796 5.128319 7.239850 4.557993 1.093280 4.323622 3.455082 6.547187 6.102141 5.451596 4.536735 5.992526 0.000000 2.110351 2.384665 8.828448 6.412870 8.997944 5.826131 4.877195 3.875805 6.224277 2.635247 6.749233 4.951549 2.779294 4.065917 6.251081 8.210903 5.986944 1.095619 2.799529 4.319094 6.990979 5.966679 4.608319 5.496564 7.160664 1.808816 0.000000 1.996206 3.851389 9.082256 6.367643 9.226873 5.508134 5.524891 4.229685 6.692162 3.242101 7.126017 5.983734 3.981012 5.340420 6.633154 8.485648 5.972997 1.095585 3.751744 4.237664 7.425033 7.063131 6.060445 6.128619 7.587972 1.806174 1.813916 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4.753067 5.971338 0.000000 6.064536 7.800015 3.965200 2.485318 2.488747 3.240996 4.170250 4.277466 3.384096 5.520499 2.155287 5.400027 6.506867 6.434901 1.103748 2.602530 2.125526 6.591012 8.617655 3.771785 4.182800 5.741506 7.405950 1.779315 0.000000 2.132488 3.811377 8.274410 5.567620 8.018036 5.801224 4.582709 3.440656 5.688085 2.742069 5.949651 5.061619 3.526624 4.625324 5.211579 7.404689 5.398150 1.106321 4.415501 3.535243 6.657226 6.078545 5.411846 4.199558 5.892716 0.000000 2.144862 2.475965 9.078186 7.118893 9.218992 6.911981 4.994628 3.965286 6.350105 2.721403 6.944199 5.040557 2.857776 4.142485 6.517491 8.427576 6.732452 1.105226 2.936629 4.395385 7.159793 6.057191 4.673852 5.552914 7.322052 1.808925 0.000000 2.067388 3.950718 9.418292 6.409213 9.212857 6.376270 5.623076 4.306793 6.811230 3.328892 7.136683 6.067201 4.072118 5.424315 6.435125 8.588484 6.264793 1.100329 3.922757 4.288880 7.748289 7.148432 6.141669 5.557397 7.220148 1.806720 1.812763 0.000000 2.354677 2.146947 9.083267 7.853748 9.616977 6.873039 5.067925 4.109868 6.452382 2.819854 7.283402 4.993188 2.718999 3.999572 7.215922 8.683995 7.160929 2.880058 1.103968 4.578973 7.063061 5.984420 4.439023 6.527991 8.229487 3.917404 2.645907 3.132744 0.000000 3.875941 2.067298 10.212817 9.439894 10.947270 8.527109 6.110774 5.411019 7.562032 4.053313 8.540104 5.637632 3.331718 4.351631 8.580858 9.937518 8.730081 3.932070 1.100149 6.081401 8.045172 6.482692 4.354130 7.813171 9.554264 4.893480 3.190197 4.242660 1.815300 0.000000 3.716555 2.128885 8.998755 8.892243 9.953883 7.598755 5.144820 4.633113 6.506016 3.515218 7.583456 4.658005 2.777632 3.543352 7.865903 8.878943 7.978209 4.406186 1.105853 5.344756 6.852071 5.441107 3.629975 7.279968 8.909829 5.315256 3.975003 4.865861 1.808700 1.806891 0.000000 8.562184 9.406721 0.994001 6.194042 2.368608 5.228287 5.184847 6.188553 3.732588 7.531092 3.270396 5.874633 8.013063 7.273329 4.467024 1.959747 5.146998 9.553884 10.152700 6.118071 3.239516 5.495331 7.947702 5.335569 4.476639 9.191014 10.047852 10.341935 10.053225 11.199072 9.961258 0.000000 5.838006 8.478891 6.328813 0.995903 4.758828 2.394491 5.787343 5.093884 5.466338 6.030171 4.486808 7.198865 7.403195 7.893448 3.272139 5.037312 1.966889 6.431607 8.784535 4.043851 6.395672 7.883437 8.984672 3.628479 3.435755 5.967063 7.467880 6.552191 8.018444 9.688824 9.126901 6.784299 0.000000 0.6263015 0.1976791 0.1590561 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8831 LenP2D= 28471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.78D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -953.545392242961 -953.525189327613 0.020202915347 -953.803603388895 -0.278414061282 -953.804105518433 -0.000502129538 -953.897478716310 -0.093373197877 -953.910897406194 -0.013418689884 -953.911558144492 -0.000660738298 -953.911745972162 -0.000187827670 -953.911767140714 -0.000021168552 -953.911757643243 0.000009497472 -953.911757560588 0.000000082654 -953.911757982022 -0.000000421434 -953.911758043212 -0.000000061190 -953.911758076615 -0.000000033403 -953.911758079115 -0.000000002500 -953.911758079378 -0.000000000264 -953.911758079338 0.000000000041 -953.911758079360 -0.000000000023 -953.911758079 18 9.506363673105e+02 -5.091210200629e+03 1.757991904981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.20082422e-01 -9.00771934e-02 1.99051333e-01 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 8 8 8 8 8 8 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 1 1 -0.003157330 -0.000093884 -0.009727837 -0.003905917 0.004200005 0.008371484 -0.003116642 -0.025126487 -0.018923499 0.009491548 0.018898280 0.021368909 0.053786245 0.043004763 0.028963981 -0.020691678 -0.007092199 -0.065948190 0.009943624 0.000143513 -0.000171930 0.001547255 0.003734028 -0.003435215 -0.012648100 -0.018468706 -0.008594312 0.005162691 -0.007208647 -0.004141346 0.019914600 0.008297650 0.005220927 0.001008276 -0.009451230 0.002639595 0.005652103 -0.001871821 0.007613592 0.000637412 -0.002144925 0.003261759 0.000826067 -0.006520333 0.019627834 -0.044482653 -0.030692403 -0.020449139 0.016544592 0.009863779 0.049004369 -0.005767720 0.005580559 -0.008748664 -0.009458213 0.004392460 0.004683184 -0.002278297 -0.001938701 0.000812515 0.005311831 0.002658023 0.003343878 0.002544388 -0.003042198 0.001089474 -0.002695847 -0.000391452 0.001635094 0.002357657 0.001851910 -0.006862748 -0.006728876 0.000814070 -0.009897813 0.003610278 0.006056926 0.005540650 -0.003852131 0.001162238 0.005405783 -0.003784608 0.007828315 0.004020664 -0.001013097 0.001769921 -0.005473241 -0.007495621 -0.000383468 -0.006002831 -0.002865106 -0.006331069 -0.005493762 -0.002578972 0.004114303 0.003700400 -0.001817762 -0.003613225 -0.002433565 0.065948190 0.014768564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -953.934383032243 -953.934457469657 -0.000074437414 -953.934456628319 0.000000841338 -953.934566658335 -0.000110030016 -953.934564193687 0.000002464648 -953.934567189449 -0.000002995762 -953.934567188569 0.000000000880 -953.934567198248 -0.000000009680 -953.934567199311 -0.000000001062 -953.934567199461 -0.000000000150 -953.934567199468 -0.000000000007 -953.934567199 11 9.495752589390e+02 -5.029563437090e+03 1.727736055512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 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 -18.813087 -18.807168 -18.795195 -18.791251 -18.770727 -18.762433 -10.043135 -10.034254 -9.976753 -9.973526 -9.949991 -9.949504 -9.937364 -9.933908 -9.930754 -9.926740 -9.922246 -9.920745 -9.920535 -1.020111 -1.012068 -0.976450 -0.955940 -0.940226 -0.930729 -0.796550 -0.760422 -0.709463 -0.697130 -0.675939 -0.645300 -0.631027 -0.596327 -0.574939 -0.563675 -0.536359 -0.509865 -0.481835 -0.468664 -0.457965 -0.450725 -0.439165 -0.427028 -0.420858 -0.416529 -0.412665 -0.408990 -0.400853 -0.394448 -0.389172 -0.388105 -0.386619 -0.365218 -0.353119 -0.348373 -0.342127 -0.339705 -0.330196 -0.325906 -0.309823 -0.305966 -0.279329 -0.274869 -0.272245 -0.252522 -0.239119 -0.235891 -0.232256 -0.220866 -0.206616 -0.103832 -0.054908 -0.050463 -0.033620 0.015877 0.028942 0.037271 0.041272 0.046182 0.077322 0.089748 0.099410 0.108308 0.114517 0.121980 0.131640 0.140655 0.143924 0.149311 0.155087 0.157054 0.161942 0.167401 0.172062 0.176102 0.180482 0.187333 0.192428 0.206716 0.209843 0.218830 0.222755 0.227951 0.231557 0.247680 0.257520 0.266531 0.268451 0.278064 0.285463 0.290255 0.302266 0.312154 0.318325 0.326943 0.336511 0.346385 0.349199 0.358226 0.365055 0.368474 0.371734 0.382357 0.396464 0.399779 0.410017 0.417305 0.421504 0.425997 0.439608 0.454645 0.460383 0.463869 0.469014 0.478578 0.491636 0.503786 0.511972 0.531106 0.553341 0.560987 0.567051 0.591449 0.598950 0.604066 0.614014 0.618217 0.644783 0.662482 0.666648 0.684623 0.713671 0.731302 0.743444 0.761926 0.768836 0.791008 0.800036 0.810795 0.821053 0.829446 0.841564 0.846324 0.866923 0.877986 0.892568 0.897702 0.906695 0.920893 0.942292 0.954911 0.958030 0.980148 0.985135 1.005206 1.012636 1.044958 1.062806 1.085151 1.088251 1.108804 1.120284 1.131515 1.148434 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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 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13234 0.85941 0.94070 0.91918 1.26379 1.04759 1.11290 0.39931 0.25771 0.37029 1.13233 0.85942 0.94118 0.91290 0.99125 1.34366 1.09117 0.21494 0.46831 0.33774 1.13235 0.85940 0.95198 0.88968 1.11149 1.07039 1.26646 0.33808 0.31199 0.51046 1.13238 0.85936 0.95556 0.88970 1.25780 1.01166 1.17265 0.50320 0.23577 0.38992 1.13254 0.85915 0.97498 0.85965 1.13430 1.20580 1.03260 0.27583 0.39094 0.38747 1.13255 0.85913 0.97838 0.85213 1.01910 1.28179 1.07204 0.36721 0.44334 0.21847 1.17435 0.81393 0.75445 0.42677 0.90761 0.90207 0.79908 -0.13042 -0.28467 0.15228 1.17435 0.81385 0.75004 0.59336 0.91370 0.91796 0.79087 0.13291 0.17884 0.22377 1.17443 0.81384 0.75627 0.62046 0.91819 0.96155 0.71107 0.01398 0.17067 0.22570 1.17441 0.81389 0.76432 0.35047 0.92408 0.78864 0.82818 -0.04173 0.00611 0.19381 1.17435 0.81400 0.74953 0.41444 0.88708 0.89213 0.81282 -0.05301 -0.16055 0.20192 1.17439 0.81402 0.75186 0.56843 0.91765 0.91650 0.77515 0.10729 0.15300 0.22927 1.17443 0.81392 0.76786 0.35204 0.76557 0.93122 0.83701 -0.01182 -0.00775 0.18503 1.17437 0.81402 0.74978 0.56582 0.93054 0.90308 0.78962 0.06141 0.13102 0.23391 1.17417 0.81412 0.71948 0.74471 0.96643 0.86263 0.88648 0.24517 0.08725 0.15782 1.17464 0.81384 0.80576 0.24480 0.92547 0.78031 0.73288 0.15644 0.08208 0.18103 1.17471 0.81392 0.81169 0.23998 0.70921 0.80726 0.89436 0.18245 0.07558 0.09691 1.17438 0.81431 0.74661 0.69760 0.91455 0.89305 0.81805 0.17838 0.16056 0.13268 1.17437 0.81432 0.74712 0.70015 0.89601 0.96751 0.76266 0.16741 0.19742 0.10376 0.51154 0.20749 0.50978 0.22032 0.51481 0.24349 0.51080 0.23420 0.50493 0.21450 0.50118 0.20159 0.51256 0.26285 0.51032 0.23895 0.51368 0.25142 0.50888 0.23040 0.51372 0.25340 0.51244 0.25967 0.47226 0.14275 0.47269 0.14832 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 28 29 30 31 32 33 O O O O O O 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 H H -0.303223 -0.292884 -0.442287 -0.407998 -0.253244 -0.224135 0.484549 -0.489661 -0.366148 0.197818 0.267297 -0.407568 0.192470 -0.353571 -0.658269 0.102734 0.193934 -0.530165 -0.530723 0.280974 0.269898 0.241700 0.254995 0.280576 0.297228 0.224589 0.250734 0.234900 0.260725 0.232881 0.227892 0.384994 0.378987 0.00000 -1.41344514e+00 -8.18776308e-02 4.43019684e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5926 -0.2081 1.1260 3.7707 -105.8704 -93.8328 -115.9256 -8.6339 2.7948 0.3527 -0.6608 11.3768 -10.7160 -8.6339 2.7948 0.3527 -96.1934 28.8696 16.1676 24.2962 -23.2198 -36.4129 0.2214 4.1524 -8.8146 -16.6648 -5802.9611 -1538.8941 -418.8752 -410.3373 163.4415 -33.8928 -2.5068 119.1709 134.7493 -1070.4731 -1075.2247 -349.8469 73.4381 -64.3427 -9.3073 0 -953.9345672 9.918E-9 1.58E-5 -0.4912854,8.4583762,-7.9670908,-6.4190869,2.0778456,0.2622372 C01 [X(C13H14O6)] -1.4134451 -0.0818776 0.4430197 @ -0.000011461 -0.000020757 0.000024119 -0.000008705 0.000039377 0.000017699 -0.000012242 -0.000013080 0.000000653 0.000004784 0.000034465 0.000023541 -0.000037801 -0.000022923 -0.000008358 -0.000000280 0.000015182 -0.000005105 -0.000014146 -0.000004835 -0.000010647 0.000003357 -0.000014936 0.000010636 0.000001618 -0.000005923 -0.000005259 0.000020674 0.000044744 -0.000007399 0.000012480 -0.000006315 0.000008104 0.000014836 0.000007136 0.000000179 0.000010031 -0.000059277 -0.000008677 -0.000017088 0.000012643 -0.000015569 0.000004237 -0.000001154 0.000011283 0.000025309 0.000058828 0.000008480 -0.000007339 -0.000052711 -0.000001084 0.000011388 -0.000017359 -0.000015049 -0.000002235 -0.000007667 -0.000007000 0.000002899 0.000005842 0.000004224 -0.000001000 0.000000688 -0.000005333 0.000000651 0.000003365 -0.000002332 0.000008432 -0.000003641 0.000000525 -0.000007321 -0.000003619 -0.000001830 0.000006422 0.000009523 -0.000005029 0.000002213 0.000006615 -0.000003072 -0.000004237 -0.000002509 -0.000004265 -0.000010362 -0.000002280 0.000013181 -0.000004414 -0.000003344 0.000005576 0.000002261 -0.000007414 -0.000003552 0.000001612 0.000002441 -0.000003523 0.000007991 0.000003525 -0.000006326 -0.000002564 0.000005370 -0.000008792 252.13549999999987 AuxInfo=1/0/N:19,18,12,14,9,8,15,7,11,13,10,17,16,4,6,3,5,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:33OOOOO1O1C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s9;s7;s2s10;s12s13;s11;s3s5s11;s4s6s15;s1;s2;s8;s9;s12;s14;s15;s15;s18;s18;s18;s19;s19;s19;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000290075 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.13549999999987 0 1 AuxInfo=1/0/N:19,18,12,14,9,8,15,7,11,13,10,17,16,4,6,3,5,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:33OOOOO1O1C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s9;s7;s2s10;s12s13;s11;s3s5s11;s4s6s15;s1;s2;s8;s9;s12;s14;s15;s15;s18;s18;s18;s19;s19;s19;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24072.inp" -scrdir="/scratch/" chk=000290075-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 000290075 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 16 16 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 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 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 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| 0.000139 0.000043 0.079231 0.030022 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.618121e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.3175439984 218 512 218 70 70 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 33 33 33 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 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:19,18,12,14,9,8,15,7,11,13,10,17,16,4,6,3,5,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:33OOOOO1O1C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s9;s7;s2s10;s12s13;s11;s3s5s11;s4s6s15;s1;s2;s8;s9;s12;s14;s15;s15;s18;s18;s18;s19;s19;s19;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.935409 0.000000 7.614730 8.413481 0.000000 5.597468 8.065548 5.700086 0.000000 7.719358 9.174855 2.321098 4.113332 0.000000 4.974795 7.226410 4.629598 2.321095 3.853747 0.000000 3.738620 4.267124 4.192626 5.161833 4.992470 4.055795 0.000000 2.419118 3.762216 5.225229 4.594084 5.562125 3.614746 1.424836 0.000000 4.976628 5.732797 2.745628 4.783602 3.643993 3.641742 1.468776 2.557600 0.000000 1.415245 2.489321 6.553267 5.616217 6.959230 4.771735 2.465381 1.407116 3.836192 0.000000 5.488673 6.745281 2.429296 3.743069 2.432558 2.954094 2.576113 3.198653 1.375340 4.586055 0.000000 4.235697 3.713851 4.899217 6.558437 6.088003 5.457703 1.427596 2.444892 2.479835 2.821177 3.766841 0.000000 2.483516 1.407770 7.019244 6.930573 7.780121 6.011104 2.860147 2.457249 4.327008 1.427587 5.348327 2.446656 0.000000 3.758950 2.418817 6.294528 7.315916 7.387741 6.285139 2.468003 2.824348 3.784755 2.450049 5.000733 1.405683 1.413658 0.000000 5.108462 6.868930 3.775777 2.401772 2.829948 2.490230 3.223915 3.238858 2.583637 4.528916 1.514752 4.547366 5.557030 5.545247 0.000000 6.940128 8.141036 1.406945 4.353919 1.259391 3.622162 3.891816 4.644208 2.472493 6.036317 1.483859 4.910004 6.734915 6.243630 2.509112 0.000000 5.034150 7.269016 4.547728 1.401772 3.387218 1.248691 3.983554 3.589671 3.509381 4.789328 2.548820 5.406613 6.030989 6.271025 1.524055 3.302376 0.000000 1.482755 3.151570 8.609212 6.140015 8.545132 6.019008 4.697864 3.475435 5.942342 2.435343 6.366528 5.055940 3.115501 4.414430 5.785140 7.842532 5.837958 0.000000 3.069664 1.485291 9.170652 8.529176 9.918356 7.499892 5.107026 4.405970 6.539943 3.098235 7.520838 4.721256 2.448453 3.531714 7.613999 8.901765 7.745580 3.473317 0.000000 2.588469 4.625119 5.219496 3.627738 5.162625 2.670009 2.202542 1.092448 2.837038 2.141105 3.025432 3.449972 3.427051 3.913984 2.709120 4.424542 2.675442 3.657097 5.084924 0.000000 5.844154 6.222467 2.269178 5.735421 3.856366 4.446114 2.171860 3.456658 1.098313 4.612405 2.095586 2.652376 4.853698 4.042215 3.524134 2.598162 4.432032 6.850362 7.028394 3.843330 0.000000 5.331707 4.585540 4.577576 7.196323 6.080008 6.068328 2.183368 3.439354 2.669266 3.917246 3.979942 1.096071 3.436350 2.167958 5.005543 4.861262 5.999185 6.122294 5.612668 4.364366 2.409517 0.000000 4.635600 2.605285 6.996622 8.393587 8.264690 7.353678 3.466984 3.918368 4.665520 3.432310 5.932262 2.186436 2.156977 1.094333 6.559804 7.089532 7.344587 5.147438 3.722442 5.007265 4.743578 2.519013 0.000000 4.358298 6.081150 4.558051 2.752117 3.857953 3.077041 2.916698 2.701456 2.768035 3.815487 2.171389 4.152175 4.840269 4.956383 1.105762 3.419692 2.136790 4.854861 6.907692 2.303127 3.814589 4.753067 5.971338 0.000000 6.064537 7.800016 3.965199 2.485318 2.488746 3.240997 4.170250 4.277466 3.384095 5.520500 2.155287 5.400027 6.506867 6.434901 1.103749 2.602529 2.125527 6.591013 8.617656 3.771785 4.182800 5.741506 7.405950 1.779315 0.000000 2.132487 3.811377 8.274409 5.567619 8.018035 5.801223 4.582708 3.440656 5.688084 2.742068 5.949650 5.061618 3.526623 4.625323 5.211578 7.404688 5.398150 1.106321 4.415501 3.535243 6.657225 6.078544 5.411845 4.199558 5.892716 0.000000 2.144862 2.475966 9.078186 7.118893 9.218992 6.911981 4.994628 3.965286 6.350104 2.721403 6.944199 5.040557 2.857776 4.142485 6.517490 8.427576 6.732451 1.105226 2.936630 4.395385 7.159793 6.057191 4.673853 5.552914 7.322053 1.808925 0.000000 2.067387 3.950718 9.418292 6.409213 9.212856 6.376270 5.623076 4.306793 6.811230 3.328892 7.136683 6.067201 4.072118 5.424314 6.435125 8.588484 6.264793 1.100329 3.922756 4.288880 7.748289 7.148431 6.141668 5.557397 7.220148 1.806720 1.812762 0.000000 2.354677 2.146947 9.083267 7.853748 9.616977 6.873039 5.067924 4.109868 6.452382 2.819854 7.283402 4.993188 2.718999 3.999571 7.215922 8.683995 7.160929 2.880058 1.103968 4.578973 7.063061 5.984419 4.439023 6.527991 8.229488 3.917404 2.645908 3.132744 0.000000 3.875942 2.067298 10.212817 9.439894 10.947270 8.527108 6.110774 5.411019 7.562032 4.053312 8.540104 5.637632 3.331719 4.351630 8.580857 9.937518 8.730081 3.932070 1.100149 6.081401 8.045172 6.482691 4.354130 7.813171 9.554264 4.893480 3.190197 4.242660 1.815301 0.000000 3.716555 2.128885 8.998755 8.892242 9.953882 7.598755 5.144819 4.633113 6.506015 3.515217 7.583456 4.658004 2.777632 3.543352 7.865902 8.878942 7.978209 4.406186 1.105853 5.344756 6.852071 5.441107 3.629975 7.279968 8.909829 5.315256 3.975004 4.865860 1.808699 1.806892 0.000000 8.562184 9.406721 0.994001 6.194042 2.368608 5.228287 5.184848 6.188553 3.732589 7.531092 3.270396 5.874633 8.013062 7.273330 4.467024 1.959747 5.146997 9.553884 10.152700 6.118070 3.239516 5.495331 7.947702 5.335568 4.476639 9.191014 10.047853 10.341935 10.053225 11.199073 9.961258 0.000000 5.838005 8.478891 6.328813 0.995903 4.758828 2.394492 5.787343 5.093884 5.466338 6.030171 4.486807 7.198865 7.403194 7.893448 3.272139 5.037311 1.966889 6.431607 8.784536 4.043852 6.395672 7.883437 8.984672 3.628479 3.435756 5.967063 7.467879 6.552191 8.018444 9.688824 9.126900 6.784299 0.000000 C13H14O6 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 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:19,18,12,14,9,8,15,7,11,13,10,17,16,4,6,3,5,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1/rA:33OOOOO1O1C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s9;s7;s2s10;s12s13;s11;s3s5s11;s4s6s15;s1;s2;s8;s9;s12;s14;s15;s15;s18;s18;s18;s19;s19;s19;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6263015 0.1976791 0.1590561 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= 10153 NPrTT= 52444 LenC2= 8831 LenP2D= 28471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.78D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -953.571850701282 -953.475739226175 0.096111475107 -953.793281516151 -0.317542289976 -953.736752764635 0.056528751516 -953.893840006387 -0.157087241751 -953.932860719293 -0.039020712906 -953.933986859282 -0.001126139989 -953.934330710187 -0.000343850905 -953.934428300662 -0.000097590475 -953.934432592011 -0.000004291349 -953.934534649890 -0.000102057879 -953.934534627557 0.000000022333 -953.934534993652 -0.000000366094 -953.934535064228 -0.000000070576 -953.934535091355 -0.000000027127 -953.934535093114 -0.000000001759 -953.934535093242 -0.000000000128 -953.934535093307 -0.000000000065 -953.934535093303 0.000000000004 -953.934535093 19 9.495754280902e+02 -5.029563874474e+03 1.727736367293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185735. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 8.97D+02 2.57D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 2.53D+02 3.08D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 8.89D-01 9.88D-02. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 6.12D-04 1.86D-03. 75 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 8.33D-08 3.10D-05. 12 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 8.52D-12 4.48D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.81D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 486 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.095 0.156 169.996 5.129 -3.002 96.603 539.973 -34.969 322.047 14.987 -8.437 177.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2289.700S 2018-04-12T18:57:01.000+02:00 -18.81309 -18.80717 -18.79519 -18.79126 -18.77074 -18.76244 -10.04313 -10.03426 -9.97674 -9.97352 -9.94999 -9.94950 -9.93735 -9.93390 -9.93074 -9.92674 -9.92224 -9.92074 -9.92053 -1.02011 -1.01207 -0.97645 -0.95594 -0.94023 -0.93073 -0.79654 -0.76042 -0.70946 -0.69713 -0.67594 -0.64530 -0.63103 -0.59632 -0.57494 -0.56367 -0.53636 -0.50986 -0.48183 -0.46866 -0.45796 -0.45072 -0.43916 -0.42703 -0.42085 -0.41653 -0.41267 -0.40899 -0.40085 -0.39444 -0.38917 -0.38811 -0.38662 -0.36521 -0.35312 -0.34837 -0.34212 -0.33970 -0.33019 -0.32590 -0.30982 -0.30596 -0.27933 -0.27487 -0.27225 -0.25252 -0.23911 -0.23589 -0.23226 -0.22086 -0.20661 -0.10383 -0.05491 -0.05046 -0.03362 0.01588 0.02894 0.03727 0.04127 0.04618 0.07732 0.08975 0.09941 0.10831 0.11452 0.12198 0.13164 0.14066 0.14392 0.14931 0.15509 0.15705 0.16194 0.16740 0.17206 0.17609 0.18048 0.18732 0.19243 0.20671 0.20984 0.21882 0.22275 0.22796 0.23155 0.24768 0.25753 0.26653 0.26846 0.27808 0.28548 0.29027 0.30226 0.31216 0.31835 0.32695 0.33654 0.34639 0.34920 0.35823 0.36506 0.36850 0.37173 0.38238 0.39647 0.39981 0.41005 0.41733 0.42149 0.42602 0.43962 0.45467 0.46042 0.46387 0.46902 0.47860 0.49167 0.50379 0.51197 0.53112 0.55335 0.56100 0.56705 0.59147 0.59896 0.60408 0.61402 0.61818 0.64479 0.66249 0.66665 0.68461 0.71368 0.73130 0.74346 0.76195 0.76886 0.79100 0.80003 0.81079 0.82106 0.82946 0.84157 0.84634 0.86693 0.87798 0.89258 0.89771 0.90671 0.92090 0.94230 0.95490 0.95804 0.98018 0.98516 1.00521 1.01264 1.04497 1.06280 1.08519 1.08824 1.10883 1.12028 1.13152 1.14844 1.16624 1.16721 1.18114 1.18170 1.19571 1.34925 1.37481 1.40086 1.45654 1.57882 1.60608 1.69642 1.71443 1.73699 1.75458 22.26436 22.40946 22.43866 22.50191 22.51874 22.52733 22.55912 22.59996 22.62842 22.64709 22.70341 22.74265 22.78172 41.44677 41.46457 41.53102 41.53865 41.55404 41.55955 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 28 29 30 31 32 33 O O O O O O 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 H H -0.303228 -0.292898 -0.442314 -0.408010 -0.253214 -0.224120 0.484542 -0.489661 -0.366336 0.197892 0.267413 -0.407533 0.192510 -0.353549 -0.658183 0.102665 0.193929 -0.530204 -0.530722 0.280969 0.269925 0.241655 0.254969 0.280548 0.297228 0.224600 0.250741 0.234909 0.260716 0.232881 0.227888 0.384999 0.378993 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 O O O O O O C C C C C C C C C C C C C -0.303228 -0.292898 -0.057315 -0.029017 -0.253214 -0.224120 0.484542 -0.208692 -0.096411 0.197892 0.267413 -0.165878 0.192510 -0.098579 -0.080408 0.102665 0.193929 0.180045 0.190763 0.00000 1.42881483e+00 -1.12455222e-01 -3.82441939e-01 2.82094643e+02 1.56483769e-01 1.69995970e+02 5.12887834e+00 -3.00220337e+00 9.66033989e+01 -9.2509 -1.1343 -0.0007 -0.0005 -0.0004 5.7152 17.3994 28.6852 45.9220 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3256 28.6081 45.8803 52.3443 62.7866 74.3059 97.5391 110.5412 121.8712 142.0657 155.8421 167.5207 185.6347 192.5138 244.2341 271.6554 300.1737 324.1242 348.9352 365.8797 388.1113 428.9376 451.9108 483.6227 494.0825 509.6284 545.0184 561.3508 574.0428 605.4256 611.3976 644.1298 654.6119 705.1457 720.7174 748.8268 756.3763 808.8965 837.9878 861.9449 896.2988 900.2603 938.9216 939.8422 953.8449 964.3590 986.8106 1021.5599 1055.3535 1094.0178 1111.9766 1115.2421 1130.7876 1147.1285 1154.2022 1159.7377 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