Gaussian 09 GINC-KIMIK2020 CBGUSER 000188420 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.17389999999995 0 1 AuxInfo=1/0/N:5,6,17,15,16,13,14,7,8,9,10,3,4,12,11,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2/rA:33N2N2CC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s4;s4;s7;s8;s1s9s10;s2;s12;s12;s13;s14;s15s16;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8152.inp" -scrdir="/scratch/" chk=000188420.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 000188420 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 1.0078250 1.0078250 2 2 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 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 R34 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 2 11 12 4 5 6 18 7 8 19 20 21 22 23 24 9 25 10 26 11 27 11 28 13 14 15 29 16 30 17 31 17 32 33 1.2433 1.4498 1.4495 1.5171 1.5338 1.5338 1.1217 1.4034 1.404 1.0954 1.0952 1.0963 1.0963 1.0952 1.0954 1.3959 1.0897 1.3949 1.0897 1.4034 1.0884 1.4044 1.0884 1.4045 1.4045 1.3967 1.0882 1.3967 1.0881 1.399 1.0896 1.399 1.0896 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 2 1 4 4 4 5 5 6 3 3 7 3 3 3 19 19 20 3 3 3 22 22 23 4 4 9 4 4 10 7 7 11 8 8 11 1 1 9 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 5 6 18 6 18 18 7 8 8 19 20 21 20 21 21 22 23 24 23 24 24 9 25 25 10 26 26 11 27 27 11 28 28 9 10 10 13 14 14 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 118.1843 118.4062 110.52 110.5115 108.8332 111.4145 107.7212 107.7232 119.7283 121.0017 119.27 111.9904 111.1508 111.1747 107.3389 107.2605 107.704 111.1741 111.1515 111.9873 107.7055 107.2607 107.3405 120.7615 120.035 119.2034 120.7653 119.7664 119.4682 119.1847 120.4196 120.3955 119.1931 120.4697 120.337 119.4228 119.3799 120.823 119.2502 119.2561 121.1054 118.9904 120.4136 120.5958 118.9905 120.4136 120.5958 120.424 119.6314 119.9445 120.4238 119.6315 119.9445 120.0634 119.968 119.9685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 11 2 2 1 1 5 5 6 6 18 18 4 4 4 6 6 6 18 18 18 4 4 4 5 5 5 18 18 18 3 3 8 8 3 3 7 7 4 4 25 25 4 4 26 26 7 7 27 27 8 8 28 28 2 2 14 14 2 2 13 13 12 12 29 29 12 12 30 30 13 13 31 31 14 14 32 32 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 11 11 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 9 10 13 14 7 8 7 8 7 8 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 9 25 9 25 10 26 10 26 11 27 11 27 11 28 11 28 1 10 1 10 1 9 1 9 15 29 15 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 179.9818 93.4303 -93.5335 93.5641 -93.5074 -118.047 61.8613 118.1553 -61.9363 0.0554 179.9638 -64.8499 175.0932 55.1235 58.4258 -61.6311 178.3992 176.3696 56.3127 -63.6571 -55.1585 -175.1301 64.8127 -178.439 61.5893 -58.4679 63.6184 -56.3532 -176.4105 179.9727 0.1053 0.0628 -179.8047 -179.9754 -0.1057 -0.0667 179.8031 0.2517 -179.8976 -179.8797 -0.0291 -0.2439 179.9044 179.8859 0.0343 172.3632 -0.57 -7.4875 179.5793 -172.3699 0.5663 7.4819 -179.5818 172.2259 -7.6252 -0.5679 179.581 -172.2249 7.6265 0.5684 -179.5802 0.2442 -179.8942 -179.9049 -0.0434 -0.2454 179.8936 179.9035 0.0425 0.0694 179.9658 -179.7918 0.1047 -0.0688 -179.9652 179.7917 -0.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 198 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= 9045 NPrTT= 46158 LenC2= 7621 LenP2D= 24767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.20D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00316 0.00504 0.00601 0.00839 0.01451 0.01793 0.01961 0.02009 0.02039 0.02076 0.02077 0.02086 0.02093 0.02101 0.02104 0.02109 0.02114 0.02116 0.02129 0.02173 0.02194 0.02412 0.03967 0.04892 0.05458 0.05465 0.05550 0.05552 0.05683 0.06636 0.14941 0.15458 0.15991 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16008 0.16016 0.16061 0.16115 0.16121 0.16847 0.18228 0.20268 0.21942 0.22023 0.22201 0.23059 0.23362 0.23954 0.24991 0.25150 0.25741 0.27365 0.29073 0.29198 0.31280 0.31626 0.34097 0.34121 0.34192 0.34196 0.34214 0.34407 0.34844 0.34861 0.34863 0.34872 0.34995 0.35019 0.35026 0.35045 0.35100 0.36099 0.39621 0.41500 0.41701 0.41825 0.43178 0.44923 0.45236 0.45307 0.45511 0.45987 0.46337 0.46788 0.51327 0.64853 RFO step: Lambda=-3.26082642D-06. 1 2 3 0.00231029 0.00000583 0.00000000 0.00000218 0.00000073 0.00000073 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 R34 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 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.47501 2.70358 2.71141 2.88985 2.93387 2.93526 2.09546 2.68852 2.68491 2.08951 2.08917 2.08725 2.08729 2.08921 2.08941 2.65594 2.07336 2.65853 2.07143 2.68973 2.06802 2.68398 2.06949 2.68307 2.69161 2.66510 2.06958 2.65799 2.06790 2.67301 2.06974 2.68134 2.07103 2.07064 2.00204 1.99825 1.94947 1.94482 1.87737 1.93346 1.87781 1.87725 2.10588 2.11534 2.06195 1.93971 1.92636 1.94178 1.88072 1.88180 1.89142 1.94162 1.92718 1.93781 1.89137 1.88189 1.88199 2.12239 2.07470 2.08609 2.10969 2.09142 2.08208 2.08797 2.12393 2.07128 2.10153 2.11974 2.06192 2.18683 2.01352 2.08283 2.00744 2.18279 2.09295 2.09758 2.06179 2.12381 2.08633 2.07113 2.12572 2.09262 2.09403 2.09654 2.10333 2.09150 2.08835 2.09355 2.09636 2.09328 -3.14056 -0.00393 3.13640 3.13265 -0.01290 -2.07718 1.07001 2.03315 -1.10284 -0.02036 3.12683 -1.10292 3.09466 0.99428 1.07627 -1.00934 -3.10972 3.12371 1.03810 -1.06228 -0.99109 -3.09186 1.10483 3.11027 1.00951 -1.07699 1.06249 -1.03827 -3.12477 -3.13615 0.00440 0.00001 3.14056 3.13612 -0.00574 -0.00002 3.14131 -0.00023 -3.14023 -3.14078 0.00241 0.00024 -3.14081 -3.14109 0.00104 3.14074 0.00045 -0.00241 3.14049 -3.14087 -0.00046 0.00020 3.14061 3.14058 -0.00130 0.00272 -3.13916 -3.13957 0.00150 -0.00211 3.13895 -0.00115 3.14100 3.14074 -0.00029 -0.00005 3.14125 -3.14110 0.00020 -0.00102 3.14072 3.14002 -0.00143 0.00162 -3.14011 -3.13968 0.00177 -0.00032 0.00026 -0.00014 0.00013 0.00003 -0.00008 -0.00008 0.00030 0.00024 0.00010 0.00014 0.00012 0.00011 0.00013 0.00009 0.00033 0.00006 0.00029 -0.00001 0.00008 0.00000 0.00015 0.00007 0.00012 0.00020 0.00035 -0.00003 0.00045 0.00000 0.00025 0.00008 0.00026 0.00004 0.00005 -0.00051 -0.00010 -0.00005 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00009 0.00001 0.00007 -0.00007 0.00008 0.00003 0.00000 0.00002 -0.00006 0.00004 0.00003 0.00002 -0.00005 -0.00001 -0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00004 0.00001 -0.00013 0.00001 0.00012 -0.00011 0.00016 -0.00005 -0.00014 -0.00011 0.00025 0.00012 -0.00021 0.00009 -0.00006 0.00012 -0.00006 -0.00001 0.00004 -0.00003 0.00004 0.00000 -0.00004 -0.00006 0.00001 0.00005 0.00000 -0.00006 0.00006 -0.00016 -0.00002 0.00001 -0.00004 0.00005 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00005 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00004 0.00001 0.00001 0.00004 0.00000 0.00002 0.00005 0.00004 -0.00004 -0.00004 -0.00005 -0.00004 0.00004 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00017 0.00013 0.00030 -0.00007 0.00006 0.00005 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 0.00000 -0.00002 0.00000 -0.00009 0.00002 -0.00004 -0.00001 -0.00013 -0.00012 0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00006 0.00000 -0.00001 -0.00020 -0.00013 -0.00001 0.00011 0.00007 -0.00005 -0.00005 -0.00007 0.00004 0.00002 -0.00006 -0.00004 -0.00005 -0.00002 0.00005 0.00000 0.00006 -0.00002 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0.00008 -0.00037 -0.00025 0.00075 0.00042 0.00028 0.00042 0.00036 0.00031 0.00038 0.00027 0.00057 0.00017 0.00063 -0.00002 0.00008 -0.00003 0.00044 0.00019 0.00017 0.00037 0.00071 -0.00011 0.00103 -0.00004 0.00053 0.00026 0.00050 0.00013 0.00013 -0.00101 0.00063 -0.00055 -0.00004 0.00048 -0.00017 0.00003 0.00030 -0.00045 0.00004 0.00042 -0.00038 0.00050 0.00020 0.00001 0.00013 -0.00047 0.00028 0.00002 0.00026 -0.00048 0.00017 -0.00028 -0.00002 -0.00003 0.00005 -0.00034 0.00021 0.00013 -0.00066 0.00002 0.00064 -0.00037 0.00097 -0.00060 -0.00024 -0.00072 0.00097 0.00054 -0.00095 0.00043 -0.00039 0.00089 -0.00050 -0.00007 0.00038 -0.00032 0.00025 -0.00001 -0.00024 -0.00025 0.00000 0.00025 0.00004 -0.00041 0.00037 -0.00275 -0.00345 -0.00150 -0.00056 0.00321 0.00202 -0.00008 0.00268 0.00058 0.00205 -0.00005 0.00317 0.00308 0.00321 0.00260 0.00251 0.00263 0.00288 0.00279 0.00292 -0.00175 -0.00135 -0.00117 -0.00089 -0.00049 -0.00031 -0.00101 -0.00061 -0.00043 -0.00117 -0.00029 0.00086 0.00175 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0.00054 -0.00045 0.00092 -0.00047 -0.00012 0.00048 -0.00035 0.00025 -0.00005 -0.00021 -0.00025 0.00000 0.00025 0.00004 -0.00036 0.00032 -0.00259 -0.00245 -0.00061 0.00093 0.00505 0.00215 0.00006 0.00281 0.00071 0.00216 0.00006 0.00348 0.00338 0.00348 0.00300 0.00290 0.00300 0.00315 0.00305 0.00315 -0.00191 -0.00151 -0.00134 -0.00107 -0.00067 -0.00050 -0.00107 -0.00067 -0.00050 -0.00122 -0.00055 0.00081 0.00148 0.00158 0.00202 -0.00046 -0.00002 0.00001 -0.00126 -0.00067 -0.00194 -0.00069 -0.00044 -0.00113 -0.00087 0.00074 -0.00117 0.00197 0.00007 -0.00021 0.00151 -0.00046 0.00126 0.00198 0.00162 -0.00192 -0.00228 -0.00229 -0.00169 0.00203 0.00263 0.00017 0.00025 0.00055 0.00062 -0.00041 -0.00037 -0.00102 -0.00099 0.00145 0.00135 0.00137 0.00127 -0.00134 -0.00123 -0.00138 -0.00127 2.47452 2.70470 2.71136 2.89009 2.93401 2.93494 2.09522 2.68926 2.68531 2.08975 2.08956 2.08759 2.08758 2.08954 2.08964 2.65646 2.07353 2.65914 2.07140 2.68971 2.06801 2.68438 2.06967 2.68311 2.69186 2.66580 2.06946 2.65904 2.06786 2.67351 2.06998 2.68178 2.07116 2.07076 2.00083 1.99874 1.94891 1.94490 1.87792 1.93324 1.87780 1.87748 2.10547 2.11540 2.06231 1.93929 1.92681 1.94196 1.88078 1.88193 1.89100 1.94188 1.92713 1.93804 1.89095 1.88208 1.88175 2.12243 2.07468 2.08607 2.10935 2.09167 2.08217 2.08732 2.12394 2.07193 2.10120 2.12066 2.06132 2.18677 2.01264 2.08377 2.00800 2.18170 2.09349 2.09713 2.06272 2.12334 2.08621 2.07161 2.12537 2.09287 2.09398 2.09634 2.10308 2.09151 2.08860 2.09359 2.09599 2.09360 3.14003 -0.00638 3.13579 3.13357 -0.00785 -2.07503 1.07007 2.03596 -1.10213 -0.01820 3.12689 -1.09943 3.09804 0.99776 1.07927 -1.00644 -3.10672 3.12686 1.04115 -1.05913 -0.99300 -3.09337 1.10349 3.10921 1.00883 -1.07749 1.06143 -1.03895 -3.12527 -3.13737 0.00385 0.00082 -3.14114 3.13770 -0.00372 -0.00048 3.14129 -0.00023 -3.14149 -3.14145 0.00047 -0.00045 -3.14125 3.14096 0.00017 3.14147 -0.00071 -0.00044 3.14056 -3.14108 0.00105 -0.00026 -3.14131 -3.14063 0.00032 0.00081 -3.14144 3.14133 -0.00019 -0.00009 3.14158 -0.00098 3.14125 3.14129 0.00033 -0.00046 3.14088 3.14106 -0.00078 0.00044 -3.14112 3.14139 -0.00016 0.00029 -3.14134 -3.14106 0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000512 0.000106 0.009967 0.002310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.838100e-06 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 R34 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 2 11 12 4 5 6 18 7 8 19 20 21 22 23 24 9 25 10 26 11 27 11 28 13 14 15 29 16 30 17 31 17 32 33 1.3097 1.4307 1.4348 1.5292 1.5525 1.5533 1.1089 1.4227 1.4208 1.1057 1.1055 1.1045 1.1045 1.1056 1.1057 1.4055 1.0972 1.4068 1.0962 1.4233 1.0943 1.4203 1.0951 1.4198 1.4243 1.4103 1.0952 1.4065 1.0943 1.4145 1.0953 1.4189 1.0959 1.0957 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001 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 A53 A54 A55 A56 2 1 4 4 4 5 5 6 3 3 7 3 3 3 19 19 20 3 3 3 22 22 23 4 4 9 4 4 10 7 7 11 8 8 11 1 1 9 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 5 6 18 6 18 18 7 8 8 19 20 21 20 21 21 22 23 24 23 24 24 9 25 25 10 26 26 11 27 27 11 28 28 9 10 10 13 14 14 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 114.7085 114.4911 111.6962 111.4299 107.5656 110.7792 107.5907 107.5586 120.6578 121.2003 118.1412 111.1373 110.3722 111.2558 107.7574 107.8191 108.3701 111.2464 110.4192 111.0281 108.3677 107.8243 107.8299 121.6042 118.8714 119.5243 120.8765 119.8293 119.2941 119.632 121.6923 118.6757 120.4086 121.4524 118.139 125.2962 115.3662 119.3375 115.0177 125.0649 119.917 120.1827 118.1319 121.6854 119.538 118.667 121.795 119.8981 119.9788 120.123 120.5122 119.8343 119.6535 119.9518 120.1124 119.9358 -DE/DX = -0.0005|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 11 2 2 1 1 5 5 6 6 18 18 4 4 4 6 6 6 18 18 18 4 4 4 5 5 5 18 18 18 3 3 8 8 3 3 7 7 4 4 25 25 4 4 26 26 7 7 27 27 8 8 28 28 2 2 14 14 2 2 13 13 12 12 29 29 12 12 30 30 13 13 31 31 14 14 32 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 11 11 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 12 9 10 13 14 7 8 7 8 7 8 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 9 25 9 25 10 26 10 26 11 27 11 27 11 28 11 28 1 10 1 10 1 9 1 9 15 29 15 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 180.0594 -0.2251 179.7025 179.4874 -0.7393 -119.0136 61.3071 116.4911 -63.1882 -1.1664 179.1543 -63.1926 177.3108 56.9681 61.6657 -57.8309 -178.1736 178.9752 59.4787 -60.8641 -56.7855 -177.1506 63.3019 178.2055 57.8405 -61.707 60.8763 -59.4887 -179.0363 -179.6881 0.2521 0.0008 -180.059 179.6862 -0.3288 -0.001 179.984 -0.0134 -179.9218 -179.9532 0.1384 0.0139 -179.9552 180.0288 0.0597 179.9509 0.0259 -0.1379 179.9371 -179.9586 -0.0263 0.0116 -180.0562 -180.0581 -0.0747 0.156 -179.8606 180.116 0.0857 -0.121 179.8487 -0.066 179.9659 179.9512 -0.0169 -0.003 179.9804 180.0282 0.0116 -0.0582 -180.0501 179.9098 -0.0821 0.093 -179.9151 -179.8904 -DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 208.17389999999995 AuxInfo=1/0/N:5,6,17,15,16,13,14,7,8,9,10,3,4,12,11,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2/rA:33N2N2CC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s4;s4;s7;s8;s1s9s10;s2;s12;s12;s13;s14;s15s16;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.243304 0.000000 5.757757 6.520489 0.000000 4.241672 5.020310 1.517066 0.000000 6.495387 7.052836 1.533794 2.507052 0.000000 6.427948 7.351524 1.533792 2.506921 2.534346 0.000000 3.734952 4.488988 2.526343 1.403366 3.572223 3.572919 0.000000 3.734407 4.488846 2.542990 1.403992 3.098011 3.098486 2.422251 0.000000 2.463807 3.207618 3.817046 2.433528 4.741474 4.742253 1.395950 2.803906 0.000000 2.464117 3.208557 3.827305 2.433194 4.391530 4.392092 2.803765 1.394885 2.441656 0.000000 1.449754 2.313061 4.315139 2.798135 5.066129 5.063843 2.414301 2.414341 1.403411 1.404400 0.000000 2.315453 1.449454 7.935201 6.425261 8.495398 8.697946 5.847286 5.846647 4.506371 4.506685 3.656287 0.000000 3.209665 2.462335 8.707630 7.216877 9.350172 9.534040 6.406905 6.852996 5.021106 5.584431 4.505450 1.404528 0.000000 3.209330 2.462409 8.711362 7.215996 9.176352 9.363920 6.852867 6.405197 5.583590 5.020511 4.505033 1.404526 2.446148 0.000000 4.491795 3.733109 10.088128 8.590288 10.717114 10.880018 7.797794 8.164664 6.408563 6.854747 5.847466 2.413533 1.396734 2.807164 0.000000 4.491567 3.733162 10.091327 8.589562 10.567196 10.732625 8.164886 7.796073 6.854238 6.407935 5.847155 2.413538 2.807167 1.396740 2.423935 0.000000 5.012597 4.228996 10.714258 9.201052 11.269499 11.425815 8.580070 8.579031 7.208070 7.207955 6.415051 2.786004 2.426346 2.426344 1.399016 1.399009 0.000000 6.203146 6.952710 1.121689 2.158315 2.158256 2.158279 2.579857 3.450007 3.974975 4.591509 4.789301 8.354770 8.974196 9.263547 10.367627 10.616828 11.116906 0.000000 6.462366 6.991607 2.193342 2.820130 1.095424 2.796733 4.081358 2.886090 5.069969 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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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 1.15991 0.83009 0.90342 0.84370 0.95100 0.77405 1.13283 0.02484 0.25329 0.22464 1.15990 0.83010 0.90288 0.84208 0.95027 0.77708 1.13236 0.01970 0.25564 0.22749 1.17430 0.81409 0.72304 0.59834 0.86256 0.90680 0.86174 0.07503 0.18457 0.03276 1.17439 0.81395 0.75751 0.37639 0.91302 0.91861 0.76290 -0.16049 -0.33777 0.19520 1.17424 0.81431 0.72778 0.68059 0.92172 0.91026 0.88646 0.22185 0.20402 0.16321 1.17424 0.81431 0.72783 0.68070 0.91455 0.91455 0.88941 0.20946 0.21279 0.16710 1.17437 0.81402 0.75292 0.53889 0.92315 0.93658 0.76826 0.12775 0.17535 0.25104 1.17434 0.81401 0.75173 0.52747 0.92572 0.93934 0.77010 0.09074 0.15187 0.24260 1.17433 0.81405 0.75029 0.54006 0.92909 0.92452 0.78268 0.11823 0.12350 0.24397 1.17433 0.81404 0.74891 0.55358 0.92728 0.92674 0.78362 0.11143 0.14272 0.24635 1.17436 0.81391 0.76708 0.36772 0.83059 0.94771 0.81335 -0.06604 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-14.2512 -26.0591 2.3168 51.6898 -4.1600 -1481.9965 -1684.8813 -176.8166 12.4015 14.9909 -9.7142 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 0 208.17389999999995 AuxInfo=1/0/N:5,6,17,15,16,13,14,7,8,9,10,3,4,12,11,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2/rA:33N2N2CC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s4;s4;s7;s8;s1s9s10;s2;s12;s12;s13;s14;s15s16;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.309717 0.000000 5.810641 6.537329 0.000000 4.281697 5.033697 1.529241 0.000000 6.539239 7.354195 1.552538 2.550366 0.000000 6.526279 7.331596 1.553273 2.546949 2.556185 0.000000 3.792266 4.202462 2.565429 1.422701 3.645891 3.623788 0.000000 3.717107 4.758935 2.570663 1.420791 3.152074 3.163366 2.439152 0.000000 2.534943 2.800695 3.866576 2.468829 4.829444 4.807172 1.405461 2.829891 0.000000 2.409374 3.578690 3.865450 2.459548 4.462237 4.464337 2.814169 1.406835 2.454405 0.000000 1.430673 2.308391 4.384079 2.854877 5.169729 5.157809 2.445276 2.453403 1.423342 1.420299 0.000000 2.309134 1.434814 7.936456 6.420030 8.707845 8.685740 5.636264 6.010142 4.235418 4.718185 3.612600 0.000000 3.576293 2.407824 8.856948 7.382897 9.688378 9.656364 6.404571 7.166481 5.014021 5.956830 4.715998 1.419819 0.000000 2.796210 2.536851 8.603419 7.075397 9.269585 9.258893 6.526059 6.396869 5.177684 5.006725 4.226859 1.424338 2.462082 0.000000 4.759284 3.718958 10.231936 8.743047 11.034575 11.003469 7.803346 8.439779 6.407038 7.168480 6.010150 2.453221 1.410309 2.839290 0.000000 4.199198 3.795636 10.008659 8.480217 10.664719 10.652432 7.897218 7.793439 6.529272 6.397464 5.629224 2.445910 2.825904 1.406550 2.453200 0.000000 5.009133 4.260119 10.752598 9.230112 11.478937 11.456691 8.462290 8.715820 7.059006 7.358298 6.393363 2.829206 2.445098 2.453211 1.414496 1.418902 0.000000 6.251840 6.788085 1.108868 2.142825 2.163452 2.163668 2.594806 3.453013 3.999217 4.602357 4.831017 8.218689 8.993323 9.036606 10.395151 10.427159 11.047434 0.000000 6.458297 7.423124 2.207048 2.845014 1.105719 2.830639 4.133203 2.917284 5.134589 4.207461 5.170782 8.704475 9.799540 9.100956 11.096737 10.481841 11.407175 3.096508 0.000000 7.617062 8.404661 2.197180 3.506953 1.105539 2.787971 4.533764 4.181902 5.804035 5.529029 6.230770 9.775020 10.724731 10.361638 12.084321 11.759208 12.559335 2.498598 1.786190 0.000000 6.404425 7.126627 2.207647 2.797471 1.104526 3.525201 3.593467 3.445468 4.678118 4.560857 5.091123 8.461562 9.379479 9.072351 10.715902 10.443687 11.200224 2.520457 1.786073 1.792167 0.000000 6.380919 7.085801 2.208193 2.791451 3.525005 1.104545 3.554237 3.462467 4.637865 4.563616 5.069556 8.421724 9.321925 9.052818 10.660141 10.421373 11.160312 2.520578 3.851499 3.800980 4.384014 0.000000 7.606142 8.385090 2.198445 3.504942 2.788988 1.105560 4.516411 4.190771 5.785825 5.530984 6.221140 9.755495 10.695969 10.352221 12.056053 11.748191 12.539124 2.499556 3.162705 2.563734 3.801997 1.792172 0.000000 6.442732 7.397973 2.206277 2.839925 2.829493 1.105668 4.111223 2.927867 5.110978 4.207768 5.156434 8.679623 9.764816 9.087775 11.062767 10.467009 11.382075 3.095761 2.655018 3.161427 3.850383 1.786106 1.786990 0.000000 4.694393 4.886234 2.755172 2.176067 3.869884 3.839352 1.097174 3.431925 2.167699 3.911337 3.438936 6.309215 6.893446 7.331670 8.303728 8.664152 9.098005 2.317549 4.593851 4.572346 3.756104 3.701438 4.546964 4.565708 0.000000 4.574816 5.712329 2.781263 2.183932 3.018455 3.048708 3.437733 1.096152 3.926005 2.165598 3.441359 6.883761 8.107699 7.112035 9.333517 8.480573 9.500414 3.836962 2.437189 3.949212 3.514461 3.558388 3.972722 2.474049 4.343917 0.000000 2.782866 2.509291 4.752794 3.467366 5.737360 5.709553 2.188373 3.924059 1.094347 3.438742 2.172178 3.876097 4.372506 5.040897 5.782724 6.295438 6.612555 4.692400 6.135807 6.664322 5.492499 5.441868 6.640687 6.107035 2.521174 5.020105 0.000000 2.570568 3.871893 4.756508 3.459514 5.193133 5.201071 3.909016 2.187762 3.436178 1.095130 2.164177 4.750490 6.104293 4.717530 7.179800 6.043190 7.156143 5.587357 4.737409 6.245212 5.321734 5.334278 6.252020 4.744551 5.006184 2.514696 4.325978 0.000000 3.866072 2.564871 8.584624 7.178328 9.474560 9.435078 6.050175 7.175742 4.723414 6.101715 4.746309 2.163704 1.095173 3.441780 2.193381 3.920631 3.449228 8.589403 9.708212 10.466233 9.134605 9.063511 10.430664 9.666381 6.379920 8.187530 3.897233 6.434907 0.000000 2.501404 2.781857 8.127104 6.620109 8.715218 8.714899 6.282297 5.765793 5.032191 4.359091 3.861114 2.172928 3.444033 1.094288 3.933284 2.190382 3.455753 8.676957 8.436820 9.810401 8.580044 8.578705 9.810273 8.434624 7.195164 6.364632 5.130289 3.885978 4.327713 0.000000 5.717691 4.582909 10.993891 9.536881 11.829006 11.792188 8.502213 9.340884 7.132604 8.115735 6.891232 3.445529 2.175369 3.934547 1.095259 3.446867 2.180685 11.071883 11.959247 12.856529 11.476678 11.410762 12.822783 11.919600 8.896839 10.273145 6.392747 8.195798 2.532888 5.028529 0.000000 4.885542 4.699330 10.632005 9.114966 11.220238 11.214996 8.662682 8.294129 7.334255 6.887365 6.303059 3.440823 3.921821 2.170998 3.443596 1.095940 2.180157 11.133755 10.940355 12.319321 11.031377 11.021453 12.314665 10.932958 9.494642 8.874237 7.207547 6.374081 5.016568 2.528417 4.349140 0.000000 6.085685 5.355553 11.844597 10.320847 12.558680 12.536157 9.557447 9.781521 8.153796 8.412740 7.479560 3.924935 3.438742 3.442799 2.180966 2.183036 1.095736 12.143104 12.468165 13.642253 12.271749 12.231413 13.621627 12.442765 10.184639 10.542036 7.691172 8.159455 4.360262 4.361170 2.513889 2.507930 0.000000 1.9943201 0.1505767 0.1444672 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= 192 192 192 192 192 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 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= 46158 LenC2= 7598 LenP2D= 24689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.56D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -689.371823409322 -689.026389780893 0.345433628429 -689.122147570785 -0.095757789892 -689.591895986321 -0.469748415536 -689.671926359288 -0.080030372967 -689.683622084421 -0.011695725133 -689.687680825419 -0.004058740998 -689.688305658242 -0.000624832823 -689.688485824423 -0.000180166181 -689.688489588829 -0.000003764405 -689.688409085001 0.000080503828 -689.688409381607 -0.000000296606 -689.688409396309 -0.000000014702 -689.688409568964 -0.000000172655 -689.688409580787 -0.000000011824 -689.688409580981 -0.000000000194 -689.688409581081 -0.000000000100 -689.688409581092 -0.000000000011 -689.688409581 18 6.867739840483e+02 -3.679023389973e+03 1.264004932201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35628903e-01 5.65644180e-03 1.93944675e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026978073 0.002657236 -0.045051359 0.027598815 -0.002814700 0.044804648 -0.002390259 0.007165733 0.000243767 -0.011137747 0.006816448 0.001304222 -0.002922369 0.000782954 0.005026372 -0.003881010 0.001188881 -0.004288738 -0.001206482 0.003209760 0.000959418 -0.003255458 -0.004372509 0.000798763 0.007330215 0.003986054 -0.001153076 0.005024844 -0.004505645 -0.001432613 0.010792956 0.000167249 0.001461097 -0.011367069 0.000431291 -0.001100423 -0.005590716 0.004135186 0.001312637 -0.005945456 -0.003831423 0.000987416 0.005359070 0.008118776 -0.000940427 0.004740751 -0.008349268 -0.001619342 0.011680619 -0.000353011 -0.000702187 0.003774346 -0.006973428 -0.000668948 0.001879989 -0.006534481 -0.001432612 -0.007302123 0.000600850 0.000347364 0.002744193 0.002464065 0.004549196 0.001882023 0.002908478 -0.004739833 -0.007243740 0.000565732 0.000969397 0.002051543 -0.006650357 0.000448329 -0.002954158 0.003396618 0.000802164 -0.001688998 -0.003924594 0.000324090 0.003494177 0.003214472 -0.000845002 0.003156464 -0.003382151 -0.001122103 -0.003028937 0.003511890 0.001101100 -0.003254669 -0.003392170 0.000781499 0.001991472 0.003563329 -0.000365883 0.001756350 -0.003641792 -0.000684372 0.004889437 -0.000159474 -0.000074566 0.045051359 0.008530524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -689.717809238346 -689.719856711102 -0.002047472756 -689.719858101956 -0.000001390854 -689.719863752120 -0.000005650164 -689.719867202252 -0.000003450132 -689.720039848454 -0.000172646201 -689.720039982792 -0.000000134338 -689.720039923712 0.000000059080 -689.720040156138 -0.000000232426 -689.720040161240 -0.000000005102 -689.720040161821 -0.000000000581 -689.720040161890 -0.000000000068 -689.720040161907 -0.000000000017 -689.720040162 13 6.861258284101e+02 -3.665540898513e+03 1.257904312302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 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 -14.034128 -14.033193 -9.935348 -9.933477 -9.919783 -9.914356 -9.913638 -9.912424 -9.912113 -9.910653 -9.910208 -9.909087 -9.907987 -9.907974 -9.907664 -9.887474 -9.887462 -0.935962 -0.793830 -0.778685 -0.739687 -0.709274 -0.680719 -0.680113 -0.663589 -0.617144 -0.614260 -0.564361 -0.552806 -0.541947 -0.521087 -0.504125 -0.474034 -0.443877 -0.426897 -0.420633 -0.405663 -0.395939 -0.390066 -0.381609 -0.378462 -0.377514 -0.375697 -0.368410 -0.356382 -0.342159 -0.331900 -0.331290 -0.317750 -0.309769 -0.305649 -0.300038 -0.296500 -0.289862 -0.285335 -0.244899 -0.231760 -0.231283 -0.202409 -0.175178 -0.112986 -0.041425 -0.040446 -0.028108 -0.001582 0.084133 0.097751 0.098409 0.102327 0.107817 0.108058 0.109174 0.129078 0.129445 0.135607 0.143117 0.150201 0.151766 0.160474 0.163882 0.167117 0.169594 0.183489 0.184685 0.190875 0.191131 0.201662 0.210225 0.215501 0.219499 0.233245 0.235151 0.253833 0.268232 0.272162 0.272894 0.275111 0.281578 0.285714 0.293748 0.312493 0.316994 0.322116 0.328223 0.330090 0.331092 0.338641 0.348788 0.349044 0.351459 0.363822 0.373190 0.374239 0.386318 0.387769 0.395228 0.395788 0.396446 0.402448 0.412562 0.413269 0.419975 0.427068 0.434798 0.436078 0.446923 0.455748 0.463331 0.466377 0.476111 0.476720 0.484794 0.492091 0.528317 0.558346 0.578588 0.582166 0.599201 0.613759 0.616446 0.622081 0.628556 0.638411 0.645411 0.655908 0.670921 0.687290 0.696155 0.712349 0.736036 0.787962 0.835417 0.886017 0.903962 0.918587 0.923321 0.943096 0.947844 0.948813 0.962074 0.987755 1.000610 1.008190 1.036005 1.047952 1.054390 1.067483 1.086532 1.104553 1.106921 1.125378 1.126134 1.158353 1.165449 1.210575 1.228142 1.237417 1.255436 1.298831 1.352126 1.359776 1.477813 1.488578 1.496230 1.551633 22.274241 22.306227 22.524977 22.538688 22.551241 22.573105 22.590223 22.620243 22.630363 22.643777 22.666876 22.679693 22.721484 22.764956 22.781157 31.486168 31.598450 22.045543 22.045401 15.955048 15.954631 15.955500 15.956273 15.958788 15.955868 15.956046 15.954781 15.954142 15.954577 15.954789 15.954405 15.954389 15.956563 15.957761 2.088723 1.549987 1.511013 1.556450 1.585344 1.610246 1.613951 1.687070 1.349891 1.736644 1.482909 1.442808 1.539377 1.528713 1.306814 1.199778 1.266806 1.296596 1.337833 1.372515 1.259690 1.261478 1.163458 1.191178 1.181387 1.185940 1.081720 1.428300 0.988773 1.031467 1.554107 1.394746 1.136419 1.401710 1.502547 1.212443 1.460098 1.283396 1.231949 1.136340 1.137763 1.379443 1.970588 1.722844 1.375931 1.382274 1.555284 1.788931 1.149534 1.704980 1.143189 1.215959 1.355094 1.513061 1.032854 1.175064 1.174234 1.225581 1.039245 1.261288 1.310978 1.338609 1.331280 1.411046 1.284652 1.345281 1.018387 1.566692 1.221541 1.232526 1.191431 1.289006 1.077527 1.399754 1.488590 1.308742 1.376973 1.360020 1.581059 1.346768 1.665257 1.435055 1.821116 1.403511 1.404251 1.576023 1.127633 1.319537 1.446739 1.355392 1.604123 1.385838 1.530840 1.976638 1.862192 1.521896 2.177421 1.522835 2.016456 1.801208 2.012999 1.995837 1.936203 2.070699 2.140858 1.711486 2.416416 1.599346 2.474225 2.053461 2.475276 1.646831 1.760038 1.740284 1.635883 2.252716 1.673843 2.171513 2.169651 2.273846 2.350992 1.977664 2.355025 3.182262 2.720891 2.648691 1.956347 2.009588 2.418680 2.517062 2.076390 2.068386 2.340567 2.279470 2.479316 2.850729 2.931411 2.918122 2.916183 2.871476 2.955594 3.007184 2.886935 2.920829 2.888503 2.889418 2.960485 3.031454 2.635593 2.794963 2.656004 2.639540 2.921918 2.566053 2.590817 2.614467 2.575203 2.626096 2.537721 2.680982 2.687075 2.693364 2.780229 2.856301 2.907713 3.054508 3.899600 4.135417 57.411419 57.411225 57.413393 57.410103 57.405762 57.408083 57.403004 57.397232 57.392529 57.395692 57.395936 57.380824 57.398623 57.381356 57.383044 80.093352 80.040910 6.861258284101D+02 PT3532.400S 2017-10-25T17:27:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.097762 -0.097501 -0.233232 0.586288 -0.704430 -0.704928 -0.462314 -0.387914 -0.400712 -0.428995 0.345492 0.353449 -0.401047 -0.401156 -0.196942 -0.197002 -0.247236 0.206325 0.212246 0.217067 0.232018 0.231529 0.216802 0.212136 0.242206 0.238386 0.240933 0.240599 0.243310 0.243281 0.232558 0.232553 0.233989 0.00000 -9.91436 -9.91364 -9.91242 -9.91211 -9.91065 -9.91021 -9.90909 -9.90799 -9.90797 -9.90766 -9.88747 -9.88746 -0.93596 -0.79383 -0.77868 -0.73969 -0.70927 -0.68072 -0.68011 -0.66359 -0.61714 -0.61426 -0.56436 -0.55281 -0.54195 -0.52109 -0.50412 -0.47403 -0.44388 -0.42690 -0.42063 -0.40566 -0.39594 -0.39007 -0.38161 -0.37846 -0.37751 -0.37570 -0.36841 -0.35638 -0.34216 -0.33190 -0.33129 -0.31775 -0.30977 -0.30565 -0.30004 -0.29650 -0.28986 -0.28534 -0.24490 -0.23176 -0.23128 -0.20241 -0.17518 -0.11299 -0.04142 -0.04045 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15995 0.82997 0.90177 0.85281 0.93856 1.10485 0.79654 0.07823 0.17118 0.27775 1.15996 0.82997 0.90180 0.85602 0.93544 1.10223 0.80103 0.07429 0.18210 0.27839 1.17432 0.81410 0.72221 0.61210 0.85213 0.91255 0.85477 0.06972 0.18714 0.04010 1.17446 0.81393 0.76096 0.40794 0.91171 0.91459 0.73419 -0.15599 -0.31841 0.19720 1.17427 0.81433 0.72640 0.69157 0.90951 0.90505 0.88392 0.21068 0.20225 0.17217 1.17427 0.81433 0.72654 0.69103 0.90739 0.91378 0.87680 0.20726 0.21866 0.15870 1.17440 0.81401 0.75109 0.56716 0.92060 0.92894 0.76242 0.09732 0.16477 0.25688 1.17436 0.81403 0.74994 0.54892 0.92493 0.92818 0.76791 0.10472 0.12027 0.25001 1.17438 0.81404 0.75422 0.54377 0.93456 0.93532 0.74064 0.05368 0.11922 0.22153 1.17441 0.81399 0.75511 0.56519 0.92820 0.93806 0.73773 0.06443 0.15732 0.23396 1.17440 0.81402 0.76939 0.36400 0.84591 0.93290 0.80058 -0.00204 -0.07518 0.22216 1.17442 0.81404 0.77274 0.34634 0.84677 0.93368 0.79285 0.00145 -0.08205 0.22240 1.17442 0.81405 0.75810 0.54654 0.92441 0.93837 0.73917 0.04879 0.16517 0.23268 1.17439 0.81409 0.75610 0.53635 0.93295 0.93449 0.74249 0.04112 0.14255 0.22221 1.17441 0.81418 0.75651 0.51744 0.92195 0.92895 0.75559 0.02822 0.06134 0.24603 1.17442 0.81415 0.75628 0.52646 0.91700 0.93446 0.75194 -0.01880 0.09763 0.24769 1.17444 0.81416 0.75878 0.53245 0.94089 0.91032 0.74279 0.14807 -0.02568 0.24116 0.51779 0.27085 0.51138 0.27756 0.51087 0.27474 0.51076 0.26010 0.51078 0.26020 0.51089 0.27486 0.51130 0.27691 0.51583 0.25040 0.51651 0.24994 0.50988 0.21690 0.51241 0.24019 0.51208 0.23758 0.50977 0.21555 0.51563 0.25382 0.51541 0.25673 0.51556 0.25435 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.111608 -0.121218 -0.239125 0.559408 -0.690149 -0.688763 -0.437580 -0.383271 -0.291361 -0.368402 0.153872 0.177354 -0.341693 -0.296741 -0.204620 -0.201209 -0.237375 0.211367 0.211067 0.214392 0.229141 0.229016 0.214249 0.211789 0.233769 0.233547 0.273218 0.247401 0.250334 0.274676 0.230558 0.227864 0.230095 0.00000 -3.89210715e-01 1.50270154e-02 9.60138760e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9893 0.0382 0.0244 0.9903 -75.3142 -91.5218 -106.6257 -0.1601 -0.9410 1.0640 15.8397 -0.3680 -15.4718 -0.1601 -0.9410 1.0640 82.1715 7.4035 -7.5288 22.7141 6.7357 -4.0519 2.0968 3.6306 -3.0296 0.8869 -8097.1639 -605.7264 -297.7694 -141.1191 74.9408 -113.1585 -0.2201 125.6805 -10.7186 -1507.1768 -1698.4200 -176.7675 14.5080 37.5442 -50.5844 0 -689.7200402 7.407E-9 1.665E-4 11.776453,-0.2735624,-11.5028906,-0.1190562,-0.699635,0.7910616 C01 [X(C15H16N2)] -0.3892107 0.015027 0.0096014 @ 0.000607033 -0.000111211 -0.000056775 -0.000279154 -0.000209097 -0.000180311 -0.000130021 0.000144862 -0.000098152 -0.000058546 -0.000128403 -0.000106370 0.000092628 0.000033915 -0.000102292 0.000185431 0.000032117 0.000224603 -0.000175961 0.000246959 0.000003749 -0.000234543 -0.000127685 0.000043367 0.000564965 0.000122165 0.000146912 0.000191823 -0.000323911 0.000022770 -0.000445688 0.000281131 -0.000036091 -0.000084916 0.000186671 0.000370263 -0.000414919 0.000180987 -0.000009214 -0.000520187 -0.000122272 -0.000026957 0.000166297 0.000122847 -0.000026459 0.000302676 -0.000252003 -0.000071923 0.000187723 -0.000053646 -0.000036251 -0.000004815 -0.000088358 0.000012044 0.000033570 -0.000096813 -0.000037237 -0.000138052 0.000000009 0.000061945 0.000004535 0.000041854 0.000120185 -0.000005734 0.000063140 -0.000097953 -0.000129779 0.000017244 -0.000031286 -0.000024297 -0.000091294 -0.000018034 -0.000031296 0.000040530 0.000063665 0.000014357 -0.000000202 -0.000052383 -0.000047762 0.000036058 -0.000058324 0.000122571 -0.000017817 0.000014281 0.000093565 0.000014667 -0.000008761 0.000030887 -0.000015407 -0.000043422 0.000065172 0.000061378 -0.000021978 0.000001365 -0.000042289 -0.000025588 0.000061071 0.000053873 0.000061978 208.17389999999995 AuxInfo=1/0/N:5,6,17,15,16,13,14,7,8,9,10,3,4,12,11,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2/rA:33N2N2CC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s4;s4;s7;s8;s1s9s10;s2;s12;s12;s13;s14;s15s16;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000188420 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:5,6,17,15,16,13,14,7,8,9,10,3,4,12,11,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2/rA:33N2N2CC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s4;s4;s7;s8;s1s9s10;s2;s12;s12;s13;s14;s15s16;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9003.inp" -scrdir="/scratch/" chk=000188420-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 000188420 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 1.0078250 1.0078250 2 2 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 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| 0.000607 0.000168 0.075755 0.025206 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.623290e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.7907316879 202 472 202 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 208.17389999999995 AuxInfo=1/0/N:5,6,17,15,16,13,14,7,8,9,10,3,4,12,11,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2/rA:33N2N2CC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s4;s4;s7;s8;s1s9s10;s2;s12;s12;s13;s14;s15s16;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.309717 0.000000 5.810641 6.537329 0.000000 4.281697 5.033697 1.529241 0.000000 6.539239 7.354194 1.552537 2.550365 0.000000 6.526278 7.331596 1.553273 2.546949 2.556185 0.000000 3.792266 4.202462 2.565428 1.422701 3.645890 3.623788 0.000000 3.717106 4.758935 2.570663 1.420791 3.152074 3.163366 2.439151 0.000000 2.534943 2.800695 3.866576 2.468830 4.829443 4.807172 1.405461 2.829891 0.000000 2.409374 3.578689 3.865450 2.459548 4.462237 4.464337 2.814169 1.406835 2.454405 0.000000 1.430673 2.308390 4.384079 2.854878 5.169729 5.157810 2.445277 2.453403 1.423342 1.420299 0.000000 2.309135 1.434815 7.936456 6.420030 8.707845 8.685740 5.636264 6.010142 4.235419 4.718185 3.612600 0.000000 3.576293 2.407824 8.856948 7.382897 9.688377 9.656364 6.404571 7.166481 5.014021 5.956830 4.715998 1.419819 0.000000 2.796210 2.536851 8.603419 7.075397 9.269585 9.258892 6.526060 6.396870 5.177684 5.006725 4.226859 1.424338 2.462082 0.000000 4.759285 3.718959 10.231936 8.743048 11.034574 11.003470 7.803346 8.439779 6.407039 7.168480 6.010150 2.453221 1.410310 2.839290 0.000000 4.199197 3.795636 10.008658 8.480216 10.664719 10.652431 7.897218 7.793439 6.529271 6.397463 5.629223 2.445909 2.825904 1.406549 2.453200 0.000000 5.009133 4.260119 10.752597 9.230112 11.478936 11.456690 8.462290 8.715820 7.059006 7.358298 6.393363 2.829205 2.445098 2.453210 1.414496 1.418902 0.000000 6.251839 6.788085 1.108868 2.142825 2.163452 2.163669 2.594806 3.453012 3.999217 4.602357 4.831018 8.218689 8.993323 9.036606 10.395151 10.427158 11.047433 0.000000 6.458296 7.423123 2.207049 2.845013 1.105719 2.830639 4.133202 2.917284 5.134589 4.207461 5.170782 8.704475 9.799539 9.100955 11.096737 10.481840 11.407174 3.096508 0.000000 7.617062 8.404661 2.197180 3.506953 1.105540 2.787972 4.533764 4.181902 5.804035 5.529030 6.230770 9.775021 10.724731 10.361638 12.084322 11.759207 12.559335 2.498599 1.786190 0.000000 6.404425 7.126627 2.207647 2.797470 1.104526 3.525201 3.593467 3.445468 4.678118 4.560857 5.091123 8.461562 9.379479 9.072351 10.715903 10.443687 11.200224 2.520457 1.786072 1.792166 0.000000 6.380918 7.085800 2.208193 2.791451 3.525004 1.104545 3.554236 3.462466 4.637865 4.563615 5.069556 8.421724 9.321924 9.052818 10.660141 10.421372 11.160312 2.520578 3.851499 3.800980 4.384013 0.000000 7.606141 8.385089 2.198445 3.504941 2.788987 1.105560 4.516410 4.190770 5.785825 5.530984 6.221140 9.755495 10.695968 10.352220 12.056053 11.748190 12.539123 2.499556 3.162705 2.563734 3.801996 1.792172 0.000000 6.442732 7.397973 2.206277 2.839925 2.829493 1.105668 4.111223 2.927867 5.110979 4.207769 5.156434 8.679623 9.764816 9.087775 11.062767 10.467009 11.382075 3.095762 2.655018 3.161427 3.850383 1.786106 1.786990 0.000000 4.694392 4.886233 2.755173 2.176067 3.869884 3.839352 1.097175 3.431925 2.167699 3.911337 3.438936 6.309215 6.893446 7.331670 8.303728 8.664152 9.098005 2.317549 4.593851 4.572347 3.756105 3.701439 4.546964 4.565708 0.000000 4.574816 5.712329 2.781263 2.183932 3.018455 3.048708 3.437733 1.096152 3.926006 2.165598 3.441359 6.883761 8.107699 7.112035 9.333518 8.480573 9.500414 3.836962 2.437188 3.949212 3.514461 3.558388 3.972722 2.474049 4.343917 0.000000 2.782866 2.509291 4.752793 3.467366 5.737359 5.709553 2.188373 3.924059 1.094347 3.438742 2.172178 3.876097 4.372506 5.040898 5.782724 6.295438 6.612555 4.692400 6.135807 6.664323 5.492500 5.441868 6.640687 6.107035 2.521174 5.020106 0.000000 2.570568 3.871892 4.756508 3.459514 5.193133 5.201071 3.909016 2.187762 3.436178 1.095129 2.164177 4.750490 6.104292 4.717530 7.179800 6.043190 7.156142 5.587357 4.737408 6.245212 5.321735 5.334278 6.252020 4.744551 5.006184 2.514696 4.325978 0.000000 3.866073 2.564871 8.584624 7.178328 9.474560 9.435078 6.050175 7.175743 4.723414 6.101715 4.746309 2.163704 1.095172 3.441780 2.193380 3.920630 3.449228 8.589403 9.708211 10.466234 9.134606 9.063512 10.430664 9.666381 6.379920 8.187531 3.897234 6.434907 0.000000 2.501404 2.781857 8.127104 6.620109 8.715218 8.714899 6.282298 5.765794 5.032192 4.359091 3.861114 2.172928 3.444033 1.094288 3.933284 2.190381 3.455753 8.676957 8.436820 9.810401 8.580045 8.578705 9.810273 8.434624 7.195165 6.364632 5.130290 3.885978 4.327713 0.000000 5.717691 4.582909 10.993892 9.536881 11.829005 11.792188 8.502214 9.340884 7.132605 8.115735 6.891232 3.445529 2.175369 3.934547 1.095258 3.446867 2.180685 11.071883 11.959246 12.856529 11.476678 11.410762 12.822783 11.919601 8.896839 10.273145 6.392748 8.195798 2.532888 5.028528 0.000000 4.885542 4.699330 10.632005 9.114966 11.220237 11.214996 8.662681 8.294129 7.334254 6.887365 6.303058 3.440822 3.921821 2.170997 3.443596 1.095940 2.180157 11.133754 10.940354 12.319321 11.031376 11.021452 12.314664 10.932958 9.494641 8.874236 7.207547 6.374081 5.016568 2.528416 4.349140 0.000000 6.085685 5.355553 11.844597 10.320848 12.558680 12.536158 9.557447 9.781521 8.153797 8.412740 7.479560 3.924935 3.438743 3.442799 2.180967 2.183037 1.095737 12.143105 12.468165 13.642254 12.271750 12.231414 13.621627 12.442766 10.184639 10.542036 7.691173 8.159455 4.360262 4.361170 2.513889 2.507930 0.000000 C15H16N2 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 0 208.17389999999995 AuxInfo=1/0/N:5,6,17,15,16,13,14,7,8,9,10,3,4,12,11,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.2,17.2/rA:33N2N2CC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s4;s4;s7;s8;s1s9s10;s2;s12;s12;s13;s14;s15s16;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9943201 0.1505767 0.1444672 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= 46158 LenC2= 7598 LenP2D= 24690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.56D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -689.441810380988 -689.446277390794 -0.004467009806 -689.607788563312 -0.161511172518 -689.037577343525 0.570211219787 -689.675478349917 -0.637901006392 -689.710886962167 -0.035408612250 -689.718032439757 -0.007145477591 -689.719750589438 -0.001718149681 -689.719879075852 -0.000128486414 -689.719915413988 -0.000036338136 -689.719991434213 -0.000076020225 -689.719990951755 0.000000482459 -689.719991729073 -0.000000777318 -689.719991775635 -0.000000046562 -689.719991825052 -0.000000049417 -689.719991830488 -0.000000005436 -689.719991830648 -0.000000000160 -689.719991830661 -0.000000000013 -689.719991830673 -0.000000000012 -689.719991831 19 6.861260846898e+02 -3.665541305563e+03 1.257904497355e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389195. 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= 20503 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= 8.52D-15 1.00D-09 XBig12= 1.49D+03 3.49D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 3.26D+02 3.62D+00. 99 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 1.36D+00 1.70D-01. 99 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 6.94D-04 2.25D-03. 67 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 1.31D-07 3.98D-05. 8 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 5.97D-12 2.53D-07. 2 vectors produced by pass 6 Test12= 8.52D-15 1.00D-09 XBig12= 1.52D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 473 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.160 -4.169 163.608 0.212 0.458 87.635 746.251 -32.288 358.508 0.500 1.831 129.751 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1765.100S 2017-10-25T17:34:49.000+02:00 -14.03413 -14.03319 -9.93535 -9.93347 -9.91977 -9.91435 -9.91363 -9.91242 -9.91211 -9.91065 -9.91020 -9.90908 -9.90798 -9.90797 -9.90766 -9.88747 -9.88746 -0.93596 -0.79382 -0.77868 -0.73968 -0.70927 -0.68072 -0.68011 -0.66359 -0.61714 -0.61426 -0.56436 -0.55280 -0.54194 -0.52109 -0.50412 -0.47403 -0.44387 -0.42689 -0.42063 -0.40566 -0.39594 -0.39007 -0.38161 -0.37846 -0.37751 -0.37570 -0.36841 -0.35638 -0.34216 -0.33190 -0.33129 -0.31775 -0.30977 -0.30565 -0.30004 -0.29650 -0.28986 -0.28533 -0.24490 -0.23176 -0.23128 -0.20241 -0.17517 -0.11298 -0.04142 -0.04044 -0.02811 -0.00158 0.08414 0.09775 0.09842 0.10233 0.10782 0.10806 0.10917 0.12908 0.12945 0.13561 0.14312 0.15020 0.15177 0.16047 0.16388 0.16712 0.16960 0.18349 0.18469 0.19088 0.19113 0.20166 0.21022 0.21550 0.21950 0.23326 0.23516 0.25383 0.26824 0.27216 0.27290 0.27510 0.28158 0.28571 0.29375 0.31249 0.31702 0.32212 0.32823 0.33009 0.33111 0.33864 0.34879 0.34904 0.35147 0.36384 0.37321 0.37425 0.38632 0.38776 0.39524 0.39579 0.39645 0.40247 0.41256 0.41330 0.42000 0.42708 0.43481 0.43608 0.44693 0.45575 0.46335 0.46637 0.47612 0.47672 0.48481 0.49209 0.52831 0.55836 0.57859 0.58217 0.59921 0.61376 0.61646 0.62208 0.62856 0.63842 0.64542 0.65591 0.67093 0.68730 0.69615 0.71238 0.73605 0.78797 0.83542 0.88602 0.90396 0.91858 0.92332 0.94309 0.94784 0.94881 0.96206 0.98776 1.00061 1.00818 1.03598 1.04794 1.05439 1.06749 1.08654 1.10455 1.10693 1.12538 1.12613 1.15834 1.16545 1.21057 1.22814 1.23742 1.25543 1.29883 1.35213 1.35978 1.47783 1.48858 1.49623 1.55167 22.27425 22.30623 22.52498 22.53869 22.55125 22.57311 22.59023 22.62024 22.63037 22.64378 22.66688 22.67970 22.72149 22.76496 22.78116 31.48617 31.59845 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.111586 -0.121201 -0.239062 0.559552 -0.690181 -0.688834 -0.437637 -0.383276 -0.291309 -0.368417 0.153834 0.177317 -0.341685 -0.296678 -0.204620 -0.201220 -0.237383 0.211350 0.211064 0.214390 0.229140 0.229016 0.214263 0.211797 0.233770 0.233527 0.273182 0.247399 0.250333 0.274648 0.230551 0.227859 0.230098 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 N N C C C C C C C C C C C C C C C -0.111586 -0.121201 -0.027712 0.559552 -0.035587 -0.033758 -0.203867 -0.149750 -0.018127 -0.121018 0.153834 0.177317 -0.091352 -0.022030 0.025930 0.026638 -0.007286 0.00000 -3.88797501e-01 -2.62731505e-02 2.33277876e-03 4.06159600e+02 -4.16938362e+00 1.63608471e+02 2.11507647e-01 4.58309670e-01 8.76349867e+01 -20.0141 -9.8229 -4.4606 -0.0007 -0.0004 -0.0003 17.6585 30.4773 46.5650 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 16.1672 30.4661 46.5545 57.9307 91.9443 139.8967 173.3751 180.7656 211.0283 245.6870 249.2958 281.3964 298.5682 320.0906 402.0083 407.3134 422.0274 446.5780 509.3297 512.2287 531.8023 568.4126 608.5035 620.1726 636.8041 692.5282 725.4405 753.1677 783.4918 818.3031 845.6884 853.3948 860.9674 888.5131 899.6795 918.1471 942.1835 954.6410 974.6794 986.1428 987.5135 991.4848 1001.5564 1001.5671 1014.4178 1049.7530 1074.9677 1103.9825 1109.6355 1137.4565 1152.7801 1157.5822 1169.9012 1186.7492 1217.3768 1235.2794 1285.7504 1304.7084 1306.5278 1321.5867 1358.4410 1376.7379 1388.4185 1392.3180 1396.2709 1421.3970 1444.0284 1463.7426 1465.9181 1467.9756 1477.9708 1479.4548 1492.5277 1571.8587 1583.5046 1603.3264 1611.2503 2976.6591 2979.2877 2980.1086 3070.2273 3077.5708 3080.7539 3084.8585 3121.1265 3127.7079 3127.9833 3139.0316 3152.0643 3158.2399 3164.5880 3164.9266 3171.6913 3.1894 4.1632 3.5865 4.7296 4.5134 4.8277 3.2775 4.5002 1.0505 1.1227 5.4139 4.7689 3.2735 3.2631 3.1832 2.9609 3.9368 3.3694 3.1699 6.0500 3.9595 2.4857 6.4353 4.9784 5.7590 1.8649 4.2060 3.1629 1.8395 6.1242 1.2763 1.2493 1.5808 2.5660 7.2768 1.1790 1.4404 1.4664 1.3731 6.1758 1.3706 1.3655 2.3556 1.4392 2.0753 1.5559 1.4886 1.4271 2.5395 2.3011 1.7640 1.2540 1.0602 1.4880 1.8592 3.3779 1.5176 1.4119 1.3217 1.8822 6.4317 1.1916 4.5147 3.1101 1.4986 3.1818 2.4000 2.2083 1.0485 1.0473 1.0977 1.4664 1.4530 6.6648 6.2435 6.3074 6.4349 1.0348 1.0371 1.0822 1.1002 1.0993 1.1007 1.0999 1.0892 1.0853 1.0879 1.0886 1.0929 1.0954 1.0945 1.0958 1.1001 0.0005 0.0023 0.0046 0.0094 0.0225 0.0557 0.0580 0.0866 0.0276 0.0399 0.1982 0.2225 0.1719 0.1970 0.3031 0.2894 0.4131 0.3959 0.4845 0.9353 0.6598 0.4732 1.4039 1.1281 1.3760 0.5270 1.3041 1.0571 0.6653 2.4162 0.5378 0.5361 0.6904 1.1935 3.4703 0.5856 0.7534 0.7874 0.7686 3.5385 0.7875 0.7909 1.3922 0.8506 1.2582 1.0102 1.0135 1.0248 1.8423 1.7541 1.3811 0.9900 0.8549 1.2348 1.6234 3.0369 1.4782 1.4161 1.3293 1.9369 6.9930 1.3307 5.1277 3.5523 1.7213 3.7875 2.9485 2.7877 1.3275 1.3297 1.4128 1.8911 1.9071 9.7021 9.2240 9.5531 9.8428 5.4021 5.4235 5.6628 6.1102 6.1345 6.1549 6.1669 6.2515 6.2552 6.2717 6.3198 6.3978 6.4376 6.4578 6.4674 6.5205 0.0527 0.8058 0.1854 1.4032 0.4660 0.0408 0.3880 0.0153 0.0295 0.0472 0.3569 0.9482 0.0701 0.4083 0.5499 0.0562 0.7086 7.1662 0.3935 5.4118 20.1504 37.9947 0.3933 3.7679 0.3209 55.2984 0.3002 5.8770 42.2355 0.0093 6.6895 0.5825 53.2897 3.8588 0.5549 3.7763 8.2350 0.0473 1.7616 0.7795 0.0091 0.3612 9.2826 2.6363 10.1454 55.1409 10.3672 19.2311 1.1913 0.9681 0.0617 56.8953 0.0989 1.2580 2.7309 29.7416 7.1403 0.2490 0.6750 16.5070 9.0727 15.0055 1.1493 4.9960 6.7648 11.0121 7.6838 6.7059 6.4389 0.1473 11.2804 8.0084 24.6745 3.6833 1.2378 0.7381 64.8974 30.5567 48.5404 22.4663 0.6416 111.2896 24.2547 42.8282 23.3534 4.6325 21.6039 9.7051 21.7347 13.2412 6.1465 19.0161 34.6590 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.03 0.16 0.06 0.03 -0.17 0.05 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.18 0.00 0.00 -0.15 0.00 0.00 0.17 0.00 0.00 -0.17 0.00 0.00 -0.01 0.00 0.01 -0.18 -0.04 0.17 0.20 -0.03 0.16 0.06 -0.06 0.29 -0.01 0.06 -0.28 -0.03 0.03 -0.17 0.05 0.04 -0.18 0.18 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 0.08 0.00 0.00 0.31 0.00 0.00 -0.28 0.00 0.00 0.29 0.00 0.00 -0.31 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 0.00 -0.05 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