Gaussian 09 GINC-KIMIK2030 CBGUSER 000292648 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.15469999999988 0 1 AuxInfo=1/0/N:11,18,16,17,13,14,15,12,10,7,5,9,8,6,4,2,3,1/E:(3,4)(6,7)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1s5;s1;s4s5;s7;s6;s5;s8;s10s12;s9;s9;s14;s15;s16s17;s7;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18802.inp" -scrdir="/scratch/" chk=000292648.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 000292648 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 1 1 2 3 4 5 5 5 6 7 7 7 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 6 7 4 4 8 6 8 11 10 9 19 20 12 14 15 13 21 22 23 24 13 25 26 16 27 17 28 18 29 18 30 31 1.3765 1.4645 1.2222 1.2204 1.4826 1.4327 1.3985 1.484 1.3915 1.5037 1.1045 1.1063 1.4149 1.4024 1.402 1.4064 1.087 1.1041 1.1041 1.1018 1.3845 1.0953 1.0907 1.3975 1.0882 1.3974 1.0909 1.399 1.0891 1.3985 1.0892 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 3 6 6 8 1 1 5 1 1 1 9 9 19 4 4 5 7 7 14 6 6 13 5 5 5 22 22 23 8 8 13 10 10 12 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 3 8 8 8 11 11 5 10 10 9 19 20 19 20 20 5 12 12 14 15 15 13 21 21 22 23 24 23 24 24 13 25 25 12 26 26 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 117.8081 123.9101 117.1606 118.9292 116.6063 119.6629 123.7307 112.3954 125.3786 122.225 104.182 108.3299 108.6029 113.1323 111.5617 110.6933 121.712 116.5549 121.733 119.6915 120.1884 120.1126 119.1128 121.6779 119.2092 111.7064 111.4358 112.7666 105.29 107.4854 107.7661 119.8585 119.0957 121.0457 120.4635 119.3254 120.211 119.7135 120.5197 119.7667 119.8555 119.5888 120.5516 120.2316 119.8157 119.9523 120.1155 119.856 120.0285 119.9686 120.0008 120.0305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 7 7 6 6 6 2 2 3 3 8 8 11 11 6 6 11 11 6 6 6 8 8 8 1 1 5 5 1 1 19 19 20 20 4 4 5 5 7 7 15 15 7 7 14 14 6 6 21 21 8 8 25 25 9 9 27 27 9 9 28 28 14 14 29 29 15 15 30 30 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 7 7 7 8 8 8 8 6 6 6 6 8 8 8 8 11 11 11 11 11 11 10 10 10 10 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 10 9 19 20 5 12 5 12 1 10 1 10 4 12 4 12 22 23 24 22 23 24 13 21 13 21 14 15 14 15 14 15 13 25 13 25 16 27 16 27 17 28 17 28 12 26 12 26 10 26 10 26 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 -177.3029 3.0539 -179.26 60.0373 -60.2467 175.1544 -4.7408 -4.9609 175.1439 -179.3411 0.315 0.7049 -179.6389 179.788 -0.3222 -0.2601 179.6297 124.5091 -118.0253 3.3255 -55.4414 62.0242 -176.625 179.4717 -0.4358 -0.1384 179.9541 -141.2197 39.7732 -23.7881 157.2048 101.8021 -77.205 -179.9461 0.1718 0.1587 -179.7234 -178.5135 1.5638 0.4944 -179.4283 178.9081 -1.8202 -0.0947 179.177 -0.0422 179.9794 179.8677 -0.1108 0.0339 -179.9879 179.9136 -0.1081 -0.4763 179.7629 179.447 -0.3138 -0.3253 179.7179 -179.5899 0.4533 0.0585 -179.8085 179.819 -0.0481 0.3443 -179.7887 -179.699 0.168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7873 LenP2D= 25833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.71D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00308 0.00786 0.00855 0.01518 0.01531 0.01598 0.01782 0.01920 0.01972 0.02011 0.02069 0.02089 0.02092 0.02094 0.02106 0.02109 0.02112 0.02114 0.02117 0.02130 0.02186 0.02232 0.06502 0.07167 0.07273 0.07401 0.10943 0.11392 0.14109 0.15118 0.15761 0.15992 0.15997 0.16000 0.16000 0.16000 0.16005 0.16014 0.16041 0.16106 0.19943 0.21995 0.21999 0.22136 0.22682 0.23062 0.23643 0.24457 0.24876 0.25001 0.25180 0.26963 0.27369 0.32336 0.32999 0.33127 0.33156 0.33263 0.33352 0.33746 0.34197 0.34722 0.34733 0.34907 0.34920 0.34960 0.35035 0.35157 0.35762 0.36810 0.39217 0.41626 0.41685 0.41827 0.43923 0.44614 0.45405 0.45727 0.45884 0.46105 0.46990 0.48505 0.50701 0.63153 0.70717 0.94790 RFO step: Lambda=-2.02579446D-07. 1 2 3 0.00209152 0.00000386 0.00000000 0.00000344 0.00000012 0.00000012 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 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 D63 D64 D65 D66 D67 D68 D69 2.64951 2.79456 2.44361 2.44088 2.81195 2.70901 2.68476 2.86337 2.67512 2.86125 2.09467 2.09970 2.67854 2.67552 2.67852 2.66997 2.06537 2.08343 2.08716 2.07760 2.64995 2.06333 2.06804 2.67154 2.07343 2.66771 2.06936 2.67068 2.07028 2.67433 2.07049 2.07041 2.06233 2.15166 2.05292 2.07843 2.01599 2.07989 2.18703 2.00418 2.15061 2.12837 1.88763 1.91728 1.89150 1.93576 1.93683 1.89439 2.11023 2.01520 2.15776 2.09331 2.10672 2.08255 2.09313 2.10794 2.08210 1.94865 1.93386 1.91722 1.84792 1.91493 1.89967 2.07247 2.07908 2.13163 2.09856 2.08981 2.09482 2.10234 2.09223 2.08860 2.09854 2.08236 2.10212 2.09495 2.09189 2.09631 2.09897 2.09068 2.09354 2.08894 2.09691 2.09732 3.11799 -0.03021 -3.08713 1.08107 -0.98601 2.76471 -0.37974 -0.39618 2.74255 3.13609 0.00101 0.01824 -3.11684 3.12798 -0.01051 -0.03901 3.10567 2.38012 -1.84788 0.25167 -0.73521 1.31997 -2.86367 -3.13106 0.00465 0.00347 3.13918 -2.42715 0.75207 -0.32366 2.85556 1.78349 -1.32047 -3.12340 0.01940 0.01525 -3.12514 -3.09279 0.05266 0.01169 -3.12604 3.10170 -0.05907 -0.00248 3.11992 0.00116 -3.14001 -3.13463 0.00738 -0.01006 3.13112 3.13029 -0.01172 -0.01053 3.14090 3.12722 -0.00454 -0.00790 3.13472 -3.13009 0.01253 0.00008 -3.13547 3.13181 -0.00373 0.00911 -3.13853 -3.13352 0.00202 -0.00004 -0.00010 0.00009 0.00006 -0.00009 0.00000 0.00006 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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 -0.00002 -0.00006 -0.00003 -0.00003 -0.00042 -0.00003 0.00007 -0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00009 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00009 0.00011 -0.00003 0.00005 -0.00007 0.00001 -0.00007 0.00004 0.00003 -0.00004 0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00017 -0.00013 0.00004 -0.00004 0.00000 -0.00003 0.00000 0.00003 0.00008 -0.00007 -0.00003 -0.00003 0.00019 -0.00014 0.00007 -0.00006 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00024 0.00031 0.00012 0.00010 0.00009 -0.00385 -0.00391 -0.00435 -0.00441 0.00005 -0.00002 0.00037 0.00030 -0.00021 -0.00014 -0.00056 -0.00048 0.00267 0.00264 0.00240 0.00303 0.00299 0.00275 0.00005 0.00009 0.00012 0.00017 0.00033 0.00028 0.00038 0.00033 0.00037 0.00032 0.00027 0.00016 0.00020 0.00009 0.00001 -0.00001 0.00006 0.00003 0.00001 -0.00001 -0.00004 -0.00006 -0.00006 0.00000 -0.00011 -0.00005 -0.00009 -0.00015 0.00002 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00002 -0.00003 -0.00025 0.00016 0.00015 -0.00037 -0.00004 -0.00002 -0.00003 -0.00006 0.00010 0.00001 0.00003 0.00004 0.00000 -0.00002 0.00010 0.00002 0.00001 0.00005 0.00000 -0.00010 0.00006 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00009 0.00001 0.00001 -0.00002 0.00012 0.00012 -0.00024 0.00006 -0.00008 0.00002 0.00006 0.00016 0.00003 -0.00009 -0.00011 -0.00004 0.00006 0.00014 -0.00020 -0.00010 0.00006 0.00003 -0.00007 0.00002 0.00005 0.00015 -0.00003 0.00011 0.00000 -0.00005 -0.00020 0.00014 -0.00009 -0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00096 0.00066 0.00084 0.00081 0.00076 -0.00034 -0.00026 -0.00005 0.00003 -0.00011 0.00018 -0.00010 0.00019 -0.00013 -0.00022 -0.00014 -0.00022 0.00171 0.00179 0.00159 0.00172 0.00179 0.00160 0.00022 0.00019 -0.00010 -0.00012 -0.00274 -0.00260 -0.00256 -0.00242 -0.00275 -0.00261 0.00009 -0.00010 0.00018 -0.00002 0.00007 0.00012 -0.00007 -0.00002 -0.00010 -0.00009 0.00004 0.00005 0.00004 0.00005 0.00007 0.00008 -0.00008 -0.00009 0.00012 0.00011 0.00004 0.00005 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00005 -0.00004 0.00000 0.00000 -0.00005 -0.00031 0.00013 0.00012 -0.00080 -0.00007 0.00005 -0.00007 -0.00008 0.00008 0.00002 0.00004 0.00013 0.00000 -0.00001 0.00010 0.00002 -0.00003 0.00009 0.00001 -0.00012 0.00005 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00008 -0.00008 0.00012 -0.00005 0.00017 0.00005 -0.00023 -0.00001 -0.00004 0.00005 0.00003 0.00021 0.00002 -0.00008 -0.00012 -0.00005 0.00002 0.00031 -0.00033 -0.00006 0.00002 0.00004 -0.00010 0.00001 0.00008 0.00023 -0.00010 0.00008 -0.00004 0.00015 -0.00034 0.00021 -0.00016 -0.00005 -0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00119 0.00097 0.00097 0.00092 0.00084 -0.00418 -0.00417 -0.00439 -0.00438 -0.00007 0.00015 0.00026 0.00048 -0.00034 -0.00036 -0.00069 -0.00071 0.00439 0.00443 0.00399 0.00475 0.00478 0.00435 0.00027 0.00028 0.00003 0.00004 -0.00241 -0.00232 -0.00218 -0.00209 -0.00238 -0.00229 0.00036 0.00006 0.00038 0.00008 0.00008 0.00011 -0.00001 0.00002 -0.00009 -0.00010 0.00000 -0.00001 -0.00002 0.00005 -0.00004 0.00003 -0.00017 -0.00024 0.00013 0.00006 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 2.64946 2.79425 2.44374 2.44100 2.81115 2.70894 2.68481 2.86329 2.67504 2.86132 2.09469 2.09974 2.67867 2.67552 2.67851 2.67007 2.06539 2.08340 2.08726 2.07761 2.64983 2.06338 2.06803 2.67155 2.07343 2.66774 2.06936 2.67069 2.07029 2.67433 2.07049 2.07041 2.06225 2.15159 2.05303 2.07839 2.01617 2.07994 2.18680 2.00417 2.15057 2.12843 1.88766 1.91749 1.89152 1.93568 1.93670 1.89434 2.11025 2.01551 2.15743 2.09325 2.10674 2.08259 2.09304 2.10795 2.08218 1.94888 1.93376 1.91730 1.84788 1.91508 1.89932 2.07268 2.07893 2.13158 2.09855 2.08984 2.09480 2.10231 2.09226 2.08860 2.09852 2.08235 2.10216 2.09496 2.09188 2.09630 2.09897 2.09067 2.09354 2.08893 2.09691 2.09733 3.11919 -0.02923 -3.08616 1.08199 -0.98517 2.76052 -0.38391 -0.40058 2.73817 3.13602 0.00116 0.01851 -3.11636 3.12764 -0.01087 -0.03970 3.10497 2.38451 -1.84345 0.25566 -0.73047 1.32476 -2.85932 -3.13079 0.00493 0.00350 3.13922 -2.42956 0.74975 -0.32584 2.85348 1.78111 -1.32276 -3.12304 0.01946 0.01562 -3.12506 -3.09271 0.05277 0.01168 -3.12603 3.10161 -0.05918 -0.00249 3.11991 0.00114 -3.13996 -3.13467 0.00741 -0.01023 3.13088 3.13043 -0.01165 -0.01052 3.14092 3.12720 -0.00454 -0.00789 3.13471 -3.13007 0.01253 0.00009 -3.13547 3.13180 -0.00375 0.00909 -3.13854 -3.13351 0.00205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000024 0.008206 0.002091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.659467e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 5 5 5 6 7 7 7 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 6 7 4 4 8 6 8 11 10 9 19 20 12 14 15 13 21 22 23 24 13 25 26 16 27 17 28 18 29 18 30 31 1.4021 1.4788 1.2931 1.2917 1.488 1.4335 1.4207 1.5152 1.4156 1.5141 1.1085 1.1111 1.4174 1.4158 1.4174 1.4129 1.0929 1.1025 1.1045 1.0994 1.4023 1.0919 1.0944 1.4137 1.0972 1.4117 1.0951 1.4133 1.0955 1.4152 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 2 2 3 6 6 8 1 1 5 1 1 1 9 9 19 4 4 5 7 7 14 6 6 13 5 5 5 22 22 23 8 8 13 10 10 12 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 3 8 8 8 11 11 5 10 10 9 19 20 19 20 20 5 12 12 14 15 15 13 21 21 22 23 24 23 24 24 13 25 25 12 26 26 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 118.1629 123.2813 117.6234 119.0855 115.5079 119.169 125.3075 114.8312 123.2211 121.9466 108.1533 109.8521 108.3748 110.9111 110.972 108.5408 120.907 115.4623 123.6305 119.9376 120.7064 119.3214 119.9277 120.7758 119.2956 111.6492 110.8018 109.8487 105.8779 109.7177 108.8429 118.7439 119.1227 122.1333 120.2385 119.7372 120.0243 120.4553 119.8762 119.6682 120.2376 119.3104 120.4428 120.0317 119.8565 120.1094 120.2618 119.7873 119.9509 119.6873 120.144 120.1678 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 7 7 6 6 6 2 2 3 3 8 8 11 11 6 6 11 11 6 6 6 8 8 8 1 1 5 5 1 1 19 19 20 20 4 4 5 5 7 7 15 15 7 7 14 14 6 6 21 21 8 8 25 25 9 9 27 27 9 9 28 28 14 14 29 29 15 15 30 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 7 7 7 8 8 8 8 6 6 6 6 8 8 8 8 11 11 11 11 11 11 10 10 10 10 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 10 9 19 20 5 12 5 12 1 10 1 10 4 12 4 12 22 23 24 22 23 24 13 21 13 21 14 15 14 15 14 15 13 25 13 25 16 27 16 27 17 28 17 28 12 26 12 26 10 26 10 26 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 178.6478 -1.7306 -176.8793 61.9407 -56.4943 158.4061 -21.7574 -22.6997 157.1368 179.6848 0.0579 1.0452 -178.5817 179.2203 -0.6023 -2.2353 177.942 136.3708 -105.8757 14.4194 -42.1247 75.6289 -164.076 -179.3964 0.2664 0.1988 179.8616 -139.0657 43.0905 -18.5444 163.6118 102.1864 -75.6574 -178.9579 1.1113 0.8736 -179.0572 -177.2036 3.0172 0.6701 -179.1091 177.7146 -3.3846 -0.1424 178.7585 0.0667 -179.9096 -179.6011 0.4226 -0.5762 179.4 179.3524 -0.6714 -0.6032 179.9601 179.1764 -0.2603 -0.4529 179.6064 -179.3412 0.718 0.0044 -179.6492 179.4396 -0.2139 0.5219 -179.8247 -179.5375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:11,18,16,17,13,14,15,12,10,7,5,9,8,6,4,2,3,1/E:(3,4)(6,7)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1s5;s1;s4s5;s7;s6;s5;s8;s10s12;s9;s9;s14;s15;s16s17;s7;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.895325 0.000000 5.021382 2.155810 0.000000 4.851159 1.222205 1.220420 0.000000 2.334565 3.588885 2.812358 2.516649 0.000000 1.376513 4.719704 4.235956 3.796332 1.432707 0.000000 1.464537 7.149126 6.453332 6.184355 3.694588 2.433226 0.000000 3.611124 2.312155 2.331924 1.482559 1.398504 2.408976 4.838731 0.000000 2.342026 8.232964 7.215000 7.165475 4.655472 3.644683 1.503701 5.953080 0.000000 2.459504 4.922208 5.025704 4.282668 2.472898 1.391531 2.870637 2.802032 4.331117 0.000000 2.691661 4.218317 2.643471 3.001971 1.483967 2.521745 4.150281 2.542204 4.664443 3.814126 0.000000 4.157192 2.680720 3.571610 2.464868 2.457508 2.785439 5.081992 1.414924 6.409978 2.422655 3.839677 0.000000 3.712131 4.064721 4.745957 3.747219 2.839814 2.412170 4.275525 2.422723 5.724906 1.406380 4.323036 1.384538 0.000000 3.568814 9.399392 8.421108 8.356472 5.858063 4.799323 2.513357 7.126313 1.402406 5.324661 5.865202 7.503741 6.718802 0.000000 2.726111 8.304659 7.010020 7.160424 4.759397 4.060524 2.519281 6.120163 1.401971 5.002033 4.418331 6.797637 6.322998 2.430039 0.000000 4.679162 10.490867 9.318025 9.391763 6.920937 5.995160 3.796682 8.252386 2.421305 6.644634 6.691844 8.751508 8.040816 1.397526 2.798499 0.000000 4.074217 9.523056 8.066282 8.346184 6.020384 5.422789 3.801607 7.401748 2.422592 6.389878 5.469144 8.154955 7.713945 2.801226 1.397437 2.422312 0.000000 4.882984 10.548244 9.161644 9.389015 6.992068 6.256969 4.300584 8.374494 2.797065 7.100079 6.523959 9.039721 8.477073 2.424672 2.422762 1.398986 1.398502 0.000000 2.093349 7.271518 6.774435 6.395245 4.009460 2.707186 1.104468 5.013028 2.187662 2.832625 4.621666 5.088481 4.170952 2.679560 3.428217 4.063835 4.590620 4.844590 0.000000 2.098192 7.324815 6.799713 6.432482 4.043878 2.713732 1.106273 5.038756 2.169710 2.800113 4.678969 5.092239 4.149550 3.137046 2.968886 4.360257 4.244189 4.807650 1.818572 0.000000 2.766370 5.977905 6.099605 5.368994 3.464072 2.169438 2.583534 3.888888 4.081783 1.086966 4.690611 3.398810 2.156709 4.903683 4.959403 6.269405 6.313936 6.872598 2.386255 2.308947 0.000000 3.507058 4.097248 2.387572 2.942909 2.152515 3.288853 4.921426 2.859126 5.382355 4.494448 1.104149 4.201675 4.852314 6.452680 5.192159 7.231064 6.131898 7.091846 5.228001 5.573258 5.402681 0.000000 3.431236 4.214263 2.419856 3.020914 2.149157 3.248156 4.861465 2.895645 5.293615 4.464784 1.104133 4.227046 4.850169 6.573633 4.807274 7.310584 5.776888 6.968197 5.478618 5.231557 5.360389 1.755345 0.000000 2.209498 5.299084 3.724023 4.089413 2.163713 2.630189 3.557871 3.458867 3.781121 4.020524 1.101827 4.620495 4.833509 4.948785 3.435123 5.671284 4.413669 5.447987 4.124340 4.211094 4.705687 1.778831 1.782010 0.000000 5.251330 2.326070 3.850523 2.636286 3.436060 3.880604 6.160007 2.169997 7.502821 3.422533 4.710522 1.095296 2.163511 8.583858 7.882009 9.841099 9.236028 10.133621 6.123884 6.127910 4.310386 4.946018 4.987354 5.583838 0.000000 4.610317 4.714225 5.695304 4.615292 3.930495 3.397956 4.932338 3.415451 6.426756 2.161024 5.413612 2.150873 1.090684 7.318283 7.134721 8.680035 8.526591 9.216297 4.708584 4.671504 2.471004 5.924113 5.922543 5.900781 2.498227 0.000000 3.937333 9.578160 8.801190 8.613138 6.151827 4.984018 2.725089 7.315904 2.168128 5.273223 6.356112 7.527118 6.624217 1.088157 3.419073 2.155726 3.889340 3.408450 2.458520 3.310558 4.712446 6.887885 7.162560 5.539088 8.572759 7.103004 0.000000 2.444699 7.552404 6.210665 6.402005 4.118030 3.614441 2.719753 5.443841 2.160095 4.659575 3.719673 6.203108 5.872590 3.415411 1.090919 3.889357 2.166281 3.414802 3.750716 3.008222 4.797851 4.606783 3.932122 2.835411 7.258559 6.744954 4.317024 0.000000 5.635971 11.414807 10.282670 10.335566 7.871977 6.910656 4.668681 9.180104 3.408413 7.472922 7.671355 9.626133 8.860500 2.157051 3.887624 1.089127 3.409039 2.159822 4.755251 5.217607 7.019912 8.147679 8.335899 6.657720 10.705705 9.439711 2.479295 4.978481 0.000000 4.725728 9.788137 8.185014 8.590828 6.419956 6.009604 4.674998 7.782136 3.409533 7.065468 5.690275 8.642673 8.326236 3.890436 2.157478 3.409715 1.089220 2.160276 5.541832 5.044032 7.089600 6.342853 5.810559 4.663427 9.697897 9.186386 4.978536 2.494220 4.308922 0.000000 5.934956 11.508014 10.029400 10.330729 7.982527 7.311148 5.389348 9.374189 3.885854 8.183200 7.409486 10.088028 9.555578 3.410413 3.409153 2.160060 2.159941 1.088789 5.913803 5.874329 7.960095 7.926956 7.796779 6.317243 11.179828 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2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13231 0.85932 0.94374 0.90649 0.98791 1.21233 1.24546 0.18174 0.39178 0.42017 1.13259 0.85894 0.98091 0.90765 0.95719 1.23703 1.15796 0.18930 0.38849 0.37964 1.13259 0.85894 0.98095 0.91063 1.34444 0.98804 1.02238 0.39372 0.24222 0.30551 1.15950 0.83051 0.90086 0.56561 0.99883 0.99264 0.98974 0.11367 0.17867 0.23823 1.17434 0.81384 0.75829 0.38983 0.91077 0.88068 0.81028 -0.08829 0.02514 0.13979 1.17438 0.81388 0.77423 0.29896 0.78281 0.91409 0.86442 -0.05335 0.01469 0.12545 1.17437 0.81404 0.74500 0.68667 0.81039 0.88985 0.91046 0.07229 0.14124 0.19296 1.17434 0.81384 0.76106 0.39890 0.87955 0.86597 0.84736 -0.10009 0.00262 0.14407 1.17434 0.81392 0.75646 0.38600 0.88549 0.80359 0.91970 -0.10840 0.12341 -0.21708 1.17429 0.81410 0.74962 0.52160 0.93715 0.88270 0.83501 0.07090 0.15582 0.23658 1.17413 0.81427 0.72221 0.72558 0.95195 0.88480 0.91839 0.24859 0.15734 0.20529 1.17433 0.81406 0.75153 0.55152 0.96532 0.86436 0.80740 0.16321 0.12428 0.18164 1.17436 0.81409 0.75226 0.53563 0.91431 0.89635 0.81602 -0.03422 0.14568 0.18900 1.17436 0.81404 0.75180 0.54146 0.90534 0.80065 0.92525 0.10745 0.23201 0.20646 1.17435 0.81399 0.75301 0.54698 0.91915 0.79389 0.91597 0.11912 0.18568 0.14399 1.17439 0.81412 0.75645 0.50681 0.90955 0.78967 0.92137 0.10492 0.18153 0.06442 1.17439 0.81411 0.75626 0.50933 0.89865 0.79245 0.93002 -0.00259 0.21266 0.14263 1.17439 0.81414 0.75656 0.51775 0.91779 0.79514 0.90639 0.14504 0.21670 -0.00326 0.51521 0.25538 0.51329 0.26128 0.51879 0.21909 0.50419 0.24711 0.50402 0.24613 0.50803 0.22174 0.50645 0.21139 0.51657 0.24634 0.52012 0.24095 0.51518 0.22791 0.51902 0.24812 0.51877 0.24683 0.51881 0.24598 4.8879 3.0442 2.5386 6.2930 -118.1597 -102.7742 -100.5698 -11.0254 -6.7891 2.8028 -10.9918 4.3937 6.5981 -11.0254 -6.7891 2.8028 175.7575 11.2376 22.2214 -6.5986 17.4674 57.8084 28.3999 7.5266 20.9101 18.6202 -7312.1298 -796.8906 -681.4821 -302.6167 -541.4495 63.0089 -218.6744 -369.5420 -229.3518 -1332.2299 -1258.4255 -259.8394 -94.0053 -189.1770 -6.8423 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 0 230.15469999999988 AuxInfo=1/0/N:11,18,16,17,13,14,15,12,10,7,5,9,8,6,4,2,3,1/E:(3,4)(6,7)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1s5;s1;s4s5;s7;s6;s5;s8;s10s12;s9;s9;s14;s15;s16s17;s7;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.998980 0.000000 5.151828 2.274554 0.000000 4.919250 1.293103 1.291659 0.000000 2.389338 3.651434 2.884276 2.530685 0.000000 1.402059 4.777868 4.293348 3.802708 1.433546 0.000000 1.478817 7.244730 6.577491 6.244845 3.752976 2.471814 0.000000 3.669468 2.381306 2.398169 1.488018 1.420713 2.414041 4.885505 0.000000 2.423765 8.422083 7.459937 7.330872 4.801523 3.738106 1.514106 6.087787 0.000000 2.478815 4.977108 5.071667 4.281460 2.491301 1.415612 2.878330 2.795573 4.368586 0.000000 2.761403 4.299020 2.770553 3.061432 1.515228 2.543290 4.237331 2.608201 4.860987 3.860542 0.000000 4.226131 2.738686 3.605713 2.456990 2.501615 2.825383 5.131067 1.417422 6.520796 2.440948 3.915875 0.000000 3.753890 4.131698 4.790680 3.752443 2.879056 2.448659 4.291083 2.426359 5.776939 1.412886 4.392990 1.402296 0.000000 3.643473 9.561979 8.715705 8.528174 6.007670 4.887064 2.537073 7.256528 1.415825 5.339003 6.080072 7.594270 6.739979 0.000000 2.870752 8.625957 7.321144 7.429401 4.988875 4.217742 2.548203 6.351569 1.417410 5.107431 4.704380 7.000277 6.456865 2.445222 0.000000 4.797838 10.737670 9.705332 9.648630 7.135631 6.127173 3.839460 8.452420 2.456058 6.693215 6.987605 8.896987 8.101233 1.413718 2.826596 0.000000 4.235296 9.907186 8.468523 8.686454 6.295755 5.602965 3.843663 7.683981 2.453003 6.506817 5.822274 8.391386 7.864084 2.821701 1.411692 2.445647 0.000000 5.038181 10.896000 9.597843 9.721843 7.261755 6.429573 4.352064 8.642336 2.838690 7.194864 6.879490 9.251430 8.596387 2.448626 2.451381 1.413261 1.415196 0.000000 2.128118 7.372461 6.993093 6.502038 4.114346 2.781667 1.108452 5.098471 2.172378 2.849228 4.758323 5.161696 4.195333 2.648332 3.451661 4.055687 4.617049 4.861594 0.000000 2.111258 7.393758 6.806304 6.424718 4.052779 2.721203 1.111114 5.025088 2.175167 2.778802 4.726202 5.086474 4.120984 3.158318 2.980170 4.391854 4.265189 4.840419 1.801804 0.000000 2.752957 6.038626 6.147961 5.373981 3.481002 2.186739 2.547477 3.888491 4.047361 1.092948 4.729620 3.424730 2.168408 4.836615 4.985666 6.223996 6.338602 6.868734 2.326826 2.271216 0.000000 3.680195 3.981230 2.451315 2.870209 2.178081 3.367748 5.139781 2.855951 5.736075 4.581172 1.102505 4.224215 4.918279 6.857505 5.611225 7.731193 6.641933 7.638927 5.524607 5.714619 5.504469 0.000000 3.352209 4.536105 2.627525 3.250149 2.168977 3.183090 4.770748 3.043221 5.289369 4.446841 1.104480 4.359971 4.915870 6.600486 4.875999 7.414518 5.924643 7.125657 5.461114 5.093235 5.309512 1.761161 0.000000 2.259334 5.318851 3.858839 4.113267 2.153111 2.612009 3.642408 3.472977 4.009909 4.019996 1.099419 4.641613 4.846382 5.168314 3.816806 5.989897 4.863003 5.863142 4.200551 4.303930 4.698400 1.800594 1.792474 0.000000 5.316583 2.376681 3.858748 2.617792 3.471198 3.916632 6.205654 2.169716 7.608672 3.444229 4.776840 1.091866 2.188009 8.666908 8.083040 9.979942 9.473129 10.343131 6.192812 6.119232 4.343864 4.933495 5.145501 5.595020 0.000000 4.646968 4.784343 5.735205 4.623922 3.973396 3.438866 4.935322 3.423742 6.448153 2.174343 5.487127 2.167901 1.094358 7.297143 7.235848 8.687935 8.634239 9.284223 4.707394 4.635431 2.490519 5.995205 5.992312 5.915119 2.530758 0.000000 3.971393 9.649871 9.050195 8.716200 6.246532 5.028369 2.742458 7.381732 2.180842 5.241360 6.514490 7.553722 6.587829 1.097211 3.441015 2.176702 3.918843 3.440376 2.401787 3.337384 4.606947 7.239463 7.151980 5.671933 8.589275 7.024248 0.000000 2.598276 7.917765 6.483020 6.683158 4.358819 3.788843 2.749421 5.698291 2.174371 4.802183 3.997090 6.442439 6.051753 3.434855 1.095061 3.921566 2.181414 3.445902 3.794455 3.023158 4.870583 4.968003 3.987153 3.241583 7.498616 6.900096 4.342315 0.000000 5.745567 11.634358 10.684638 10.583581 8.077848 7.032186 4.712879 9.366564 3.446236 7.503442 7.963917 9.750569 8.896427 2.177358 3.922127 1.095546 3.440269 2.179665 4.740051 5.253875 6.955105 8.658675 8.445618 6.956641 10.821317 9.416864 2.502211 5.017066 0.000000 4.899687 10.244695 8.617748 8.984194 6.726383 6.209623 4.721152 8.108386 3.443878 7.208978 6.076986 8.921564 8.512803 3.917334 2.174881 3.438997 1.095656 2.179795 5.580826 5.066957 7.139247 6.869462 6.003422 5.166115 9.982091 9.331560 5.014450 2.510873 4.346800 0.000000 6.100806 11.893982 10.511432 10.702789 8.275915 7.497203 5.447610 9.670346 3.934303 8.287882 7.795780 10.320688 9.687479 3.442236 3.444028 2.180091 2.182090 1.095614 5.936985 5.912553 7.961046 8.513185 7.992056 6.763114 11.411876 10.379215 4.345501 4.351869 2.513037 2.512795 0.000000 1.1309143 0.1696110 0.1511124 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7808 LenP2D= 25510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.18D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -820.154484706255 -820.300878628662 -0.146393922407 -820.516724832990 -0.215846204328 -820.529028184517 -0.012303351527 -820.537763938339 -0.008735753822 -820.551547760680 -0.013783822341 -820.554040042732 -0.002492282052 -820.554158478106 -0.000118435374 -820.554167853041 -0.000009374935 -820.554155264217 0.000012588824 -820.554154877487 0.000000386730 -820.554155579512 -0.000000702025 -820.554155541272 0.000000038240 -820.554155661999 -0.000000120727 -820.554155667270 -0.000000005271 -820.554155667499 -0.000000000229 -820.554155667535 -0.000000000035 -820.554155667539 -0.000000000004 -820.554155668 18 8.177042007725e+02 -4.340196643757e+03 1.488972146937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92303357e+00 1.19767121e+00 9.98742608e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005293479 0.000931634 0.001224954 -0.091250148 0.025275485 0.012653878 0.029255692 -0.074333241 -0.052783590 0.045588254 0.041776316 0.033221739 0.001968520 0.003458557 0.002252820 -0.006843887 -0.014274427 -0.011032969 -0.000912059 -0.005203943 -0.004531097 -0.000081076 0.013379882 0.008549760 -0.003448861 0.007774135 0.009272569 0.000223965 0.008887118 0.005955612 0.013832107 -0.018520461 -0.009204439 -0.018104016 -0.003037015 -0.004254106 0.002255545 0.008254000 0.005669021 -0.000909497 0.001888317 0.003030322 -0.004949314 0.001131736 -0.007215604 0.008715038 -0.001000753 0.007329470 0.000451932 -0.002998694 -0.009199788 0.009954620 -0.004371162 -0.001288452 0.003497864 0.003081344 0.002639605 -0.000128378 0.003595267 0.001853641 0.003350588 0.002182067 0.001948381 -0.000700410 0.000393495 -0.000846830 -0.000703497 -0.000604185 0.000134338 -0.001756251 0.003773228 0.002051615 0.001871172 -0.001188287 -0.000487159 -0.001345505 0.001979504 0.000990073 -0.001717228 0.002058985 0.005113217 -0.001639250 -0.000009150 -0.001326291 0.003255524 -0.000629410 0.003120100 0.000818863 -0.001549820 -0.003991426 0.004156214 -0.002100521 -0.000849364 0.091250148 0.016698760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -820.572806920073 -820.573040816919 -0.000233896846 -820.573027676085 0.000013140834 -820.573042577275 -0.000014901190 -820.573060886414 -0.000018309139 -820.573056610099 0.000004276315 -820.573061218024 -0.000004607925 -820.573061649533 -0.000000431509 -820.573061722875 -0.000000073341 -820.573061740575 -0.000000017700 -820.573061741014 -0.000000000439 -820.573061741055 -0.000000000041 -820.573061741067 -0.000000000011 -820.573061741 13 8.166337556096e+02 -4.295529509278e+03 1.467334752786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 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 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 -18.811543 -18.795962 -18.794640 -14.206334 -9.989003 -9.977466 -9.973788 -9.950035 -9.932991 -9.931618 -9.931193 -9.927663 -9.920413 -9.918724 -9.917754 -9.917405 -9.916013 -9.893539 -1.104569 -0.988911 -0.948069 -0.814893 -0.791080 -0.739635 -0.731583 -0.703925 -0.686284 -0.655111 -0.642520 -0.618544 -0.564891 -0.553507 -0.551329 -0.527872 -0.495712 -0.479236 -0.467418 -0.458748 -0.454752 -0.447567 -0.443567 -0.430025 -0.418184 -0.401055 -0.390000 -0.385009 -0.384430 -0.380588 -0.364559 -0.350361 -0.344598 -0.336371 -0.331469 -0.319560 -0.313733 -0.300565 -0.297021 -0.263244 -0.253537 -0.250343 -0.238003 -0.234747 -0.229690 -0.214560 -0.131412 -0.057186 -0.052725 -0.049641 -0.042639 0.030813 0.063642 0.074601 0.078452 0.081884 0.089195 0.098497 0.109746 0.122902 0.126448 0.132517 0.134022 0.141017 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22.543041 22.564229 22.590996 22.622308 22.631210 22.646948 22.667391 22.694663 22.762811 22.766329 31.341210 41.455569 41.540036 41.560828 29.115783 29.116681 29.116857 22.047075 15.956006 15.957779 15.954274 15.954992 15.954335 15.955227 15.954733 15.954088 15.954940 15.955957 15.956030 15.956046 15.954752 15.955452 2.495401 2.515886 2.821430 1.603355 1.511901 1.813547 1.573912 1.695239 1.609236 1.810629 1.654085 1.651711 1.499619 1.567178 1.660172 1.740064 1.938510 1.227423 1.516629 1.751194 1.649287 1.486093 1.179492 2.179087 1.446703 1.412150 1.361302 1.338634 1.240600 1.081156 1.339906 1.554039 1.094669 1.309107 1.017240 1.492660 1.389552 1.544023 2.005525 2.457341 1.531631 2.228809 1.141047 1.239023 2.465766 1.703907 2.508831 1.490014 1.515189 1.385767 1.844517 2.183275 2.277718 1.587274 1.842931 1.633496 1.499607 1.706987 1.240720 1.154596 1.353830 1.377023 1.220440 1.418208 1.214003 1.247753 2.020736 1.849731 1.400931 1.651523 1.859926 1.668071 1.591368 2.049734 1.301621 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80.067128 105.851631 105.841177 105.839894 8.166337556095D+02 PT3423.900S Mon Apr 9 21:46:00 2018 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.281239 -0.189705 -0.179405 0.031743 0.185334 0.290450 -0.437265 0.212397 0.462566 -0.377767 -0.802563 -0.397646 -0.203475 -0.458814 -0.366128 -0.223227 -0.227908 -0.240654 0.229409 0.225429 0.262121 0.248701 0.249852 0.270234 0.282153 0.237085 0.238928 0.256915 0.232863 0.234402 0.235214 0.00000 -9.97747 -9.97379 -9.95004 -9.93299 -9.93162 -9.93119 -9.92766 -9.92041 -9.91872 -9.91775 -9.91741 -9.91601 -9.89354 -1.10457 -0.98891 -0.94807 -0.81489 -0.79108 -0.73964 -0.73158 -0.70392 -0.68628 -0.65511 -0.64252 -0.61854 -0.56489 -0.55351 -0.55133 -0.52787 -0.49571 -0.47924 -0.46742 -0.45875 -0.45475 -0.44757 -0.44357 -0.43002 -0.41818 -0.40106 -0.39000 -0.38501 -0.38443 -0.38059 -0.36456 -0.35036 -0.34460 -0.33637 -0.33147 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85933 0.94358 0.91439 0.97290 1.19737 1.25797 0.18934 0.39015 0.42979 1.13276 0.85883 0.99081 0.93133 0.92966 1.17124 1.18508 0.21668 0.39997 0.39147 1.13276 0.85883 0.99079 0.93377 1.34036 1.00677 0.94016 0.42446 0.30844 0.26213 1.15968 0.83047 0.89445 0.65614 0.97480 0.96977 0.95877 0.12195 0.24006 0.18281 1.17438 0.81388 0.75513 0.42964 0.89294 0.87737 0.80794 -0.06788 0.01101 0.13995 1.17444 0.81392 0.77239 0.33587 0.77394 0.90280 0.85857 -0.05753 0.01756 0.11912 1.17438 0.81407 0.74278 0.69075 0.80430 0.87379 0.92091 0.07144 0.14070 0.19503 1.17439 0.81388 0.76239 0.40931 0.85806 0.86606 0.84582 -0.11582 -0.00497 0.12782 1.17438 0.81395 0.75495 0.40610 0.87975 0.79855 0.91261 -0.11970 0.13758 -0.21041 1.17433 0.81411 0.75023 0.53469 0.93424 0.87462 0.82519 0.07032 0.15287 0.23275 1.17416 0.81430 0.72357 0.72505 0.94937 0.86985 0.92143 0.23040 0.15894 0.20712 1.17435 0.81407 0.75312 0.55814 0.96271 0.86141 0.80098 0.15754 0.12279 0.17667 1.17439 0.81411 0.75226 0.54719 0.90812 0.89391 0.81060 -0.03049 0.15014 0.19514 1.17439 0.81405 0.75171 0.55488 0.90343 0.78957 0.91798 0.09829 0.24076 0.19685 1.17439 0.81402 0.75268 0.56085 0.91607 0.78338 0.91124 0.11591 0.19401 0.14543 1.17442 0.81415 0.75610 0.51928 0.90697 0.77915 0.91655 0.09037 0.19437 0.06898 1.17442 0.81414 0.75637 0.51954 0.89674 0.78194 0.92378 -0.00509 0.22274 0.13532 1.17443 0.81417 0.75656 0.53085 0.91912 0.78231 0.89857 0.14233 0.22048 -0.00290 0.51404 0.26061 0.51102 0.26455 0.51657 0.22381 0.50540 0.25323 0.50386 0.24152 0.50774 0.23145 0.50721 0.21008 0.51443 0.24826 0.51613 0.25252 0.51355 0.23530 0.51573 0.25416 0.51560 0.25411 0.51548 0.25229 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.287158 -0.207839 -0.198464 0.011107 0.165644 0.288925 -0.428144 0.263045 0.452242 -0.363349 -0.774199 -0.381782 -0.215357 -0.441918 -0.367977 -0.220325 -0.219898 -0.235919 0.225350 0.224430 0.259624 0.241365 0.254626 0.260810 0.282711 0.237302 0.231348 0.251155 0.230119 0.230294 0.232231 0.00000 2.10769319e+00 1.22975727e+00 1.01770792e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3572 3.1257 2.5868 6.7202 -119.6322 -102.0250 -102.1712 -11.8413 -7.0583 3.2530 -11.6894 5.9178 5.7716 -11.8413 -7.0583 3.2530 212.2857 5.9739 27.7994 -12.5893 25.2099 56.7521 36.8153 8.3350 18.5249 18.8985 -7779.8536 -750.5234 -722.3053 -362.5052 -543.6134 66.5069 -209.0886 -407.9347 -231.3832 -1399.7123 -1348.6067 -256.1583 -91.8510 -189.3048 -15.0517 0 -820.5730617 6.066E-9 5.022E-5 -8.6907593,4.3997509,4.2910084,-8.803719,-5.2477024,2.4185339 C01 [X(C14H13N1O3)] 2.1076932 1.2297573 1.0177079 @ 0.000044651 0.000068368 0.000046592 -0.000090242 -0.000022359 0.000017449 -0.000016170 -0.000029018 -0.000058300 0.000165656 0.000112862 0.000072639 0.000074223 0.000045949 0.000027044 0.000006351 0.000022810 -0.000024941 -0.000130801 -0.000049996 -0.000025565 -0.000184830 -0.000161035 -0.000137295 0.000038221 -0.000020156 -0.000030602 0.000075031 -0.000042647 -0.000010446 -0.000018377 0.000033226 0.000054462 0.000122454 0.000070236 0.000082257 -0.000103925 -0.000015762 -0.000020305 -0.000005582 0.000028948 0.000009231 -0.000026496 -0.000012790 0.000007373 -0.000002690 0.000004389 0.000003633 0.000016149 0.000000352 0.000004519 0.000003229 -0.000004003 -0.000008116 0.000016415 -0.000016489 0.000010300 -0.000000234 0.000017928 0.000017386 0.000012900 0.000003031 0.000002121 0.000005518 -0.000015580 -0.000017074 0.000004610 -0.000001504 -0.000012945 -0.000002169 -0.000017075 -0.000008472 -0.000008866 -0.000000021 -0.000009804 0.000000336 -0.000001695 -0.000002871 0.000000402 -0.000003100 0.000004858 0.000002045 0.000003166 0.000004234 0.000000420 -0.000001372 0.000002749 0.000000026 0.000002635 -0.000001673 0.000001745 0.000000701 0.000001564 230.15469999999988 AuxInfo=1/0/N:11,18,16,17,13,14,15,12,10,7,5,9,8,6,4,2,3,1/E:(3,4)(6,7)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1s5;s1;s4s5;s7;s6;s5;s8;s10s12;s9;s9;s14;s15;s16s17;s7;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000292648 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:11,18,16,17,13,14,15,12,10,7,5,9,8,6,4,2,3,1/E:(3,4)(6,7)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1s5;s1;s4s5;s7;s6;s5;s8;s10s12;s9;s9;s14;s15;s16s17;s7;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19610.inp" -scrdir="/scratch/" chk=000292648-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 000292648 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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| 0.000214 0.000060 0.056916 0.016062 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.716721e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1190.9878930975 206 484 206 64 64 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 31 31 31 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 0 230.15469999999988 AuxInfo=1/0/N:11,18,16,17,13,14,15,12,10,7,5,9,8,6,4,2,3,1/E:(3,4)(6,7)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1s5;s1;s4s5;s7;s6;s5;s8;s10s12;s9;s9;s14;s15;s16s17;s7;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.998980 0.000000 5.151828 2.274554 0.000000 4.919250 1.293104 1.291660 0.000000 2.389338 3.651434 2.884276 2.530684 0.000000 1.402059 4.777868 4.293348 3.802707 1.433546 0.000000 1.478817 7.244731 6.577491 6.244845 3.752976 2.471815 0.000000 3.669468 2.381306 2.398170 1.488018 1.420712 2.414041 4.885505 0.000000 2.423765 8.422083 7.459936 7.330871 4.801523 3.738106 1.514105 6.087787 0.000000 2.478815 4.977108 5.071667 4.281460 2.491302 1.415612 2.878331 2.795572 4.368586 0.000000 2.761403 4.299020 2.770552 3.061431 1.515228 2.543290 4.237332 2.608201 4.860988 3.860543 0.000000 4.226132 2.738686 3.605713 2.456989 2.501616 2.825384 5.131068 1.417422 6.520796 2.440949 3.915875 0.000000 3.753891 4.131698 4.790680 3.752441 2.879056 2.448659 4.291084 2.426358 5.776939 1.412886 4.392990 1.402296 0.000000 3.643473 9.561980 8.715706 8.528174 6.007671 4.887065 2.537073 7.256528 1.415826 5.339004 6.080073 7.594271 6.739980 0.000000 2.870752 8.625957 7.321144 7.429400 4.988875 4.217742 2.548203 6.351569 1.417409 5.107431 4.704381 7.000278 6.456866 2.445222 0.000000 4.797838 10.737670 9.705332 9.648630 7.135632 6.127173 3.839460 8.452420 2.456059 6.693215 6.987606 8.896987 8.101234 1.413718 2.826596 0.000000 4.235296 9.907186 8.468523 8.686453 6.295755 5.602966 3.843663 7.683981 2.453003 6.506817 5.822274 8.391387 7.864085 2.821702 1.411692 2.445648 0.000000 5.038181 10.896001 9.597843 9.721843 7.261756 6.429573 4.352064 8.642336 2.838690 7.194864 6.879491 9.251431 8.596388 2.448627 2.451380 1.413261 1.415196 0.000000 2.128118 7.372461 6.993093 6.502037 4.114346 2.781667 1.108452 5.098471 2.172378 2.849228 4.758323 5.161696 4.195333 2.648332 3.451661 4.055688 4.617049 4.861595 0.000000 2.111258 7.393758 6.806304 6.424717 4.052778 2.721203 1.111114 5.025087 2.175167 2.778802 4.726202 5.086474 4.120985 3.158318 2.980171 4.391854 4.265189 4.840419 1.801804 0.000000 2.752957 6.038626 6.147961 5.373981 3.481002 2.186738 2.547477 3.888490 4.047361 1.092948 4.729620 3.424731 2.168408 4.836615 4.985666 6.223996 6.338602 6.868735 2.326826 2.271216 0.000000 3.680195 3.981229 2.451315 2.870208 2.178082 3.367748 5.139781 2.855951 5.736075 4.581172 1.102505 4.224215 4.918279 6.857505 5.611226 7.731193 6.641934 7.638927 5.524607 5.714618 5.504469 0.000000 3.352209 4.536105 2.627525 3.250150 2.168977 3.183091 4.770748 3.043221 5.289369 4.446842 1.104480 4.359972 4.915870 6.600487 4.876000 7.414519 5.924643 7.125657 5.461114 5.093235 5.309513 1.761161 0.000000 2.259334 5.318850 3.858838 4.113267 2.153111 2.612009 3.642408 3.472976 4.009910 4.019996 1.099419 4.641613 4.846382 5.168315 3.816807 5.989898 4.863003 5.863142 4.200551 4.303930 4.698400 1.800594 1.792474 0.000000 5.316583 2.376682 3.858749 2.617792 3.471198 3.916633 6.205655 2.169717 7.608673 3.444229 4.776841 1.091866 2.188008 8.666909 8.083040 9.979942 9.473130 10.343131 6.192812 6.119232 4.343864 4.933495 5.145502 5.595020 0.000000 4.646968 4.784344 5.735206 4.623922 3.973396 3.438866 4.935322 3.423742 6.448153 2.174342 5.487128 2.167901 1.094358 7.297143 7.235849 8.687935 8.634239 9.284223 4.707394 4.635431 2.490519 5.995205 5.992312 5.915119 2.530759 0.000000 3.971393 9.649871 9.050195 8.716200 6.246532 5.028369 2.742457 7.381732 2.180843 5.241361 6.514491 7.553723 6.587829 1.097210 3.441015 2.176702 3.918843 3.440377 2.401787 3.337384 4.606947 7.239463 7.151980 5.671934 8.589276 7.024248 0.000000 2.598276 7.917765 6.483020 6.683158 4.358820 3.788843 2.749421 5.698291 2.174370 4.802183 3.997091 6.442440 6.051753 3.434855 1.095061 3.921566 2.181414 3.445902 3.794455 3.023157 4.870583 4.968003 3.987154 3.241584 7.498617 6.900096 4.342314 0.000000 5.745567 11.634358 10.684637 10.583580 8.077848 7.032186 4.712879 9.366563 3.446236 7.503442 7.963917 9.750570 8.896427 2.177357 3.922126 1.095545 3.440269 2.179665 4.740051 5.253875 6.955105 8.658675 8.445618 6.956641 10.821317 9.416863 2.502211 5.017065 0.000000 4.899687 10.244695 8.617748 8.984194 6.726383 6.209623 4.721151 8.108385 3.443877 7.208979 6.076986 8.921565 8.512803 3.917335 2.174881 3.438997 1.095655 2.179794 5.580826 5.066957 7.139247 6.869462 6.003422 5.166115 9.982092 9.331560 5.014450 2.510873 4.346799 0.000000 6.100806 11.893982 10.511432 10.702789 8.275915 7.497203 5.447610 9.670346 3.934303 8.287882 7.795781 10.320689 9.687480 3.442236 3.444028 2.180091 2.182090 1.095614 5.936985 5.912553 7.961046 8.513186 7.992056 6.763115 11.411876 10.379214 4.345501 4.351868 2.513036 2.512795 0.000000 C14H13NO3 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 0 230.15469999999988 AuxInfo=1/0/N:11,18,16,17,13,14,15,12,10,7,5,9,8,6,4,2,3,1/E:(3,4)(6,7)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1s5;s1;s4s5;s7;s6;s5;s8;s10s12;s9;s9;s14;s15;s16s17;s7;s7;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1309142 0.1696110 0.1511124 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= 9045 NPrTT= 46777 LenC2= 7808 LenP2D= 25510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.18D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -820.166080364398 -820.309833138579 -0.143752774181 -820.519080698749 -0.209247560170 -820.153085709055 0.365994989695 -820.510796249368 -0.357710540313 -820.364038759162 0.146757490206 -820.565781277852 -0.201742518690 -820.570368768031 -0.004587490179 -820.573156035926 -0.002787267895 -820.573184768511 -0.000028732584 -820.573187183136 -0.000002414625 -820.573077448789 0.000109734347 -820.573077499683 -0.000000050895 -820.573077437893 0.000000061790 -820.573077487600 -0.000000049707 -820.573077748667 -0.000000261067 -820.573077752320 -0.000000003653 -820.573077752506 -0.000000000187 -820.573077752521 -0.000000000015 -820.573077752551 -0.000000000030 -820.573077753 20 8.166337134806e+02 -4.295529189711e+03 1.467334505380e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747244. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.47D-15 1.04D-09 XBig12= 5.38D+02 9.90D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.47D-15 1.04D-09 XBig12= 4.22D+02 7.48D+00. 93 vectors produced by pass 2 Test12= 9.47D-15 1.04D-09 XBig12= 1.18D+00 9.17D-02. 93 vectors produced by pass 3 Test12= 9.47D-15 1.04D-09 XBig12= 1.00D-03 3.55D-03. 70 vectors produced by pass 4 Test12= 9.47D-15 1.04D-09 XBig12= 1.22D-07 3.24D-05. 13 vectors produced by pass 5 Test12= 9.47D-15 1.04D-09 XBig12= 1.01D-11 4.01D-07. 3 vectors produced by pass 6 Test12= 9.47D-15 1.04D-09 XBig12= 1.65D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 458 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.361 -8.360 178.530 7.870 9.349 88.425 450.262 -39.937 411.415 11.032 37.685 154.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1919.700S Mon Apr 9 21:54:09 2018 -18.81156 -18.79597 -18.79464 -14.20634 -9.98901 -9.97746 -9.97379 -9.95004 -9.93300 -9.93163 -9.93119 -9.92767 -9.92041 -9.91873 -9.91775 -9.91740 -9.91602 -9.89353 -1.10457 -0.98892 -0.94807 -0.81490 -0.79108 -0.73964 -0.73158 -0.70392 -0.68628 -0.65511 -0.64252 -0.61855 -0.56489 -0.55351 -0.55133 -0.52787 -0.49572 -0.47923 -0.46742 -0.45875 -0.45475 -0.44757 -0.44357 -0.43003 -0.41818 -0.40105 -0.39000 -0.38501 -0.38443 -0.38059 -0.36456 -0.35036 -0.34460 -0.33637 -0.33147 -0.31956 -0.31373 -0.30057 -0.29703 -0.26325 -0.25354 -0.25035 -0.23800 -0.23475 -0.22969 -0.21457 -0.13142 -0.05719 -0.05272 -0.04964 -0.04264 0.03081 0.06364 0.07460 0.07845 0.08188 0.08919 0.09850 0.10975 0.12291 0.12645 0.13251 0.13402 0.14102 0.14652 0.14957 0.15797 0.16050 0.16318 0.17608 0.19205 0.19725 0.20691 0.20793 0.21161 0.22489 0.22880 0.24171 0.25033 0.25768 0.25989 0.27290 0.27661 0.28294 0.28889 0.29128 0.31514 0.32193 0.32388 0.32976 0.33325 0.34466 0.34635 0.34989 0.35359 0.36102 0.36720 0.37111 0.37504 0.37993 0.38576 0.39049 0.39822 0.40839 0.40915 0.41019 0.41679 0.42739 0.42815 0.45857 0.46107 0.47151 0.48202 0.50569 0.51173 0.52788 0.53901 0.54625 0.55512 0.58444 0.59404 0.60189 0.60718 0.61195 0.61866 0.62849 0.65026 0.65853 0.68095 0.69376 0.70797 0.73741 0.75032 0.75831 0.80398 0.82653 0.85162 0.85911 0.88127 0.89806 0.90132 0.90863 0.91881 0.93310 0.95224 0.96469 0.96607 0.99169 1.01524 1.02985 1.06777 1.07957 1.08952 1.11874 1.12812 1.15637 1.16688 1.20004 1.22993 1.24221 1.29254 1.30444 1.31397 1.33863 1.37904 1.43573 1.47536 1.55976 1.72290 1.80426 22.25586 22.32225 22.50571 22.52964 22.54304 22.56422 22.59100 22.62230 22.63122 22.64695 22.66739 22.69466 22.76281 22.76633 31.34120 41.45556 41.54003 41.56082 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.287077 -0.207813 -0.198464 0.011102 0.165642 0.288968 -0.428236 0.263105 0.452501 -0.363540 -0.774106 -0.381850 -0.215248 -0.442039 -0.368176 -0.220244 -0.219906 -0.235956 0.225329 0.224412 0.259620 0.241329 0.254601 0.260796 0.282733 0.237264 0.231366 0.251259 0.230082 0.230298 0.232249 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 O O O N C C C C C C C C C C C C C C -0.287077 -0.207813 -0.198464 0.011102 0.165642 0.288968 0.021505 0.263105 0.452501 -0.103920 -0.017380 -0.099117 0.022016 -0.210673 -0.116917 0.009838 0.010392 -0.003707 0.00000 2.21168925e+00 1.42584959e+00 -2.56400651e-01 2.50361014e+02 -8.36041785e+00 1.78530371e+02 7.87035951e+00 9.34873240e+00 8.84251731e+01 -9.5110 -2.8619 -0.0004 -0.0002 0.0003 1.2516 15.3217 26.6173 46.0950 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 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 15.3208 26.5046 46.0644 53.6155 77.4479 120.1234 164.4069 179.7466 194.7987 204.8601 248.8777 274.2352 296.1407 361.5669 382.9298 401.4398 415.5946 475.1043 484.3119 510.1783 536.6452 570.8103 589.5234 616.2020 643.1251 690.7465 701.8138 710.9497 734.4207 749.5569 796.6887 804.2129 825.7386 853.5497 856.0268 893.9833 917.1650 972.6358 973.5261 978.7605 990.3502 997.1245 1007.3035 1026.9159 1033.6489 1038.5907 1086.4062 1088.4918 1157.4300 1173.7842 1187.3127 1191.0513 1200.2526 1208.9525 1213.9701 1223.4052 1245.1611 1318.4822 1351.9990 1364.9333 1380.1174 1390.0616 1403.4570 1428.1167 1441.6249 1461.2794 1466.9371 1471.5940 1480.1451 1487.6801 1586.9771 1596.0283 1598.4860 1618.3661 2944.9296 3005.5004 3009.8125 3082.7328 3118.9698 3129.2131 3130.2349 3142.9663 3151.2508 3155.1966 3167.9700 3173.5096 3194.2352 3.9190 6.4492 7.0878 5.6528 4.1483 4.2340 5.4174 1.1019 4.1482 6.5011 3.9655 4.0373 3.5029 5.3012 4.3286 2.8172 4.8767 3.5208 4.1710 5.7341 4.3163 5.0922 5.5655 6.4414 7.1836 3.9549 2.0604 2.8399 4.7295 1.8554 1.8232 4.9697 3.9556 1.9297 2.0474 1.4125 1.3681 1.5040 2.7897 1.4162 5.9370 1.3709 1.6688 2.1395 2.0145 1.5359 1.9957 1.6070 2.2091 1.0554 1.1578 1.6533 1.1786 2.5267 6.5665 2.0802 2.4570 1.3350 1.7770 5.1913 5.6838 3.8527 1.2647 2.2522 2.1592 1.3508 1.4270 1.0892 1.7059 2.0872 6.4183 6.4195 6.9330 6.1007 1.0574 1.0384 1.1040 1.0951 1.0875 1.1001 1.0867 1.0918 1.0877 1.0959 1.1014 1.0939 1.0962 0.0005 0.0027 0.0089 0.0096 0.0147 0.0360 0.0863 0.0210 0.0927 0.1608 0.1447 0.1789 0.1810 0.4083 0.3740 0.2675 0.4963 0.4682 0.5764 0.8793 0.7324 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