Gaussian 09 GINC-KIMIK2072 CBGUSER 000267330 EM64L-G09RevD.01 2-Mar-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 212.16259999999988 0 1 AuxInfo=1/0/N:15,16,12,13,11,10,8,14,9,6,4,7,5,17,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s5;s8;s4;s9s10;s6;s7;s9;s12;s13s15;s1s3s14;s2;s8;s10;s11;s12;s14;s14;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16583.inp" -scrdir="/scratch/" chk=000267330.chk nprocshared=4 mem=3GB #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 000267330 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 16 14 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 15.9949146 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 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 2 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 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 1 2 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 17 5 7 18 17 28 29 5 6 10 8 7 12 13 9 19 11 14 11 20 21 15 22 16 25 17 23 24 16 26 27 1.2184 1.4112 1.4169 1.0017 1.3947 1.0059 1.0091 1.4411 1.4521 1.3935 1.3985 1.4388 1.3952 1.3995 1.3985 1.086 1.4114 1.5019 1.3953 1.0888 1.0876 1.3954 1.0878 1.3941 1.0846 1.5184 1.1117 1.1163 1.4077 1.0883 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 17 17 28 5 5 6 2 2 4 4 4 7 2 2 6 5 5 9 8 8 11 4 4 11 9 9 10 6 6 15 7 7 16 9 9 9 17 17 23 12 12 16 13 13 15 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 7 18 18 28 29 29 6 10 10 4 8 8 7 12 12 6 13 13 9 19 19 11 14 14 11 20 20 10 21 21 15 22 22 16 25 25 17 23 24 23 24 24 16 26 26 15 27 27 3 14 14 108.2831 125.9121 125.801 122.4083 119.3545 116.2131 106.96 119.2401 133.7998 108.9287 129.1724 121.8986 106.9599 133.6577 119.3824 108.8681 129.2478 121.884 117.323 121.4404 121.2365 121.3395 119.073 119.5862 119.0278 120.2618 120.7104 121.17 119.4983 119.3282 118.6962 120.3405 120.9633 117.1556 121.4902 121.3542 113.0327 111.8367 110.0838 109.0256 108.1214 104.3186 121.254 119.6386 119.1074 121.6279 119.3258 119.0464 120.2026 123.3663 116.3612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 18 18 5 5 18 18 28 28 29 29 6 6 10 10 5 5 10 10 5 5 6 6 2 2 4 4 4 4 12 12 4 4 7 7 2 2 6 6 5 5 19 19 8 8 14 14 8 8 8 11 11 11 4 4 20 20 6 6 22 22 7 7 25 25 9 9 23 23 24 24 12 12 26 26 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 5 5 5 5 7 7 7 7 17 17 17 17 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 4 8 4 8 6 13 6 13 1 14 1 14 2 8 2 8 7 12 7 12 11 20 11 20 9 19 9 19 2 13 2 13 15 22 15 22 16 25 16 25 11 14 11 14 10 21 10 21 17 23 24 17 23 24 9 21 9 21 16 26 16 26 15 27 15 27 1 3 1 3 1 3 13 27 13 27 -0.1591 -179.983 -179.4754 0.7006 0.1466 -179.9382 179.464 -0.6209 170.2158 -12.7224 7.0168 -175.9213 0.1099 179.9491 -179.9725 -0.1332 -0.0195 179.9555 -179.9199 0.055 0.2491 -179.7321 -179.8601 0.1587 179.9012 -0.2095 0.0973 179.9866 -0.0773 -180.0 179.9435 0.0208 -179.9963 -0.0312 -0.0238 179.9414 -179.9132 0.1092 -0.0077 -179.9853 -0.1842 -179.7687 179.9263 0.3417 0.3134 179.6347 179.8958 -0.7829 69.4585 -167.0391 -51.5593 -110.1335 13.369 128.8488 -0.3408 -179.6632 179.6403 0.3179 0.0151 179.9851 -179.9499 0.0202 -0.0016 -179.9854 179.976 -0.0078 -131.9895 51.0511 102.9711 -73.9884 -9.8656 173.1749 -0.0021 179.9818 -179.9723 0.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7144 LenP2D= 24004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.27D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00132 0.01471 0.01550 0.01630 0.01654 0.01733 0.01752 0.01777 0.01797 0.01822 0.02029 0.02047 0.02054 0.02084 0.02085 0.02131 0.02132 0.02140 0.02150 0.02151 0.02184 0.02824 0.03656 0.04837 0.05734 0.10306 0.13686 0.15576 0.15983 0.15997 0.16000 0.16000 0.16001 0.16001 0.16005 0.16044 0.16154 0.21994 0.22103 0.22485 0.22666 0.23369 0.23753 0.24183 0.24574 0.24715 0.24963 0.25070 0.26892 0.31733 0.31972 0.32336 0.32759 0.34364 0.34803 0.34963 0.35030 0.35080 0.35157 0.35356 0.35583 0.35902 0.38080 0.41939 0.42237 0.42309 0.42487 0.43083 0.43156 0.44849 0.45239 0.45608 0.46156 0.46271 0.46445 0.46643 0.47031 0.48255 0.50391 0.85276 RFO step: Lambda=-2.26003311D-08. 1 2 0.00116058 0.00000075 0.00000038 0.00000008 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 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 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 2.39218 2.65339 2.65830 1.92241 2.60971 1.92707 1.92641 2.71996 2.75694 2.67198 2.66371 2.71925 2.67339 2.66530 2.67690 2.07157 2.70268 2.86940 2.66521 2.07023 2.07201 2.66640 2.07051 2.66855 2.07008 2.92928 2.09072 2.08757 2.69008 2.06962 2.07060 1.91172 2.18614 2.18530 2.11756 2.06900 2.09662 1.86692 2.07410 2.34213 1.89049 2.26114 2.13155 1.86479 2.33611 2.08229 1.89085 2.26237 2.12996 2.06839 2.11945 2.09534 2.08820 2.09871 2.09604 2.08074 2.10543 2.09700 2.12339 2.07252 2.08717 2.07736 2.10564 2.10019 2.05115 2.12359 2.10845 2.03691 1.93541 1.94465 1.84370 1.83991 1.85078 2.10849 2.09166 2.08303 2.11713 2.08238 2.08368 2.14041 2.11290 2.02981 -0.00079 3.13724 -3.13534 0.00268 0.00080 3.14154 3.13536 -0.00709 3.13669 -0.01784 -0.00198 3.12667 0.00046 -3.13788 3.13527 -0.00308 0.00002 -3.14130 -3.13328 0.00858 0.00297 -3.13131 3.13551 0.00124 -3.13644 0.00242 0.00115 3.14001 -0.00050 -3.14131 3.14087 0.00006 3.14112 -0.00134 -0.00018 3.14055 -3.14069 0.00121 -0.00006 -3.14135 0.00082 -3.11745 -3.13808 0.02684 -0.00086 3.12533 3.11744 -0.03956 1.62037 -2.55106 -0.49385 -1.49779 0.61397 2.67118 -0.00108 -3.12714 3.13322 0.00716 0.00030 3.14123 -3.14043 0.00050 0.00017 -3.14121 3.14147 0.00009 -2.99769 0.15663 1.12595 -2.00292 -0.82909 2.32523 -0.00030 3.14108 -3.14124 0.00014 -0.00002 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00003 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0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00003 0.00000 0.00002 0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00003 0.00019 -0.00005 0.00017 0.00002 -0.00002 -0.00020 -0.00024 0.00103 0.00096 0.00096 0.00125 0.00119 0.00118 0.00001 0.00005 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00066 -0.00049 -0.00064 -0.00046 -0.00058 -0.00041 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00005 -0.00003 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00004 0.00002 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00003 -0.00005 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00008 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00008 0.00003 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00005 -0.00002 -0.00005 0.00007 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00010 0.00007 -0.00002 0.00000 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00021 0.00015 -0.00011 -0.00017 -0.00020 -0.00013 0.00012 0.00019 -0.00035 -0.00018 -0.00009 0.00008 -0.00014 -0.00009 -0.00014 -0.00009 0.00002 0.00002 0.00002 0.00001 0.00008 0.00017 0.00008 0.00018 0.00001 -0.00007 -0.00005 -0.00013 0.00011 0.00005 0.00011 0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00010 -0.00006 -0.00003 0.00002 0.00018 0.00039 0.00027 0.00047 -0.00019 -0.00030 -0.00039 -0.00051 0.00031 0.00030 0.00037 0.00052 0.00050 0.00057 0.00005 0.00017 -0.00004 0.00008 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00005 -0.00002 0.00135 0.00119 0.00133 0.00116 0.00128 0.00112 0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00006 -0.00004 0.00003 -0.00006 0.00001 0.00003 -0.00001 0.00001 0.00005 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00006 -0.00009 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00002 0.00009 0.00002 -0.00003 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00008 0.00000 0.00008 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00005 -0.00002 -0.00004 0.00006 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00006 0.00001 -0.00009 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00011 0.00010 0.00017 0.00012 -0.00018 -0.00022 -0.00015 -0.00013 0.00019 0.00022 -0.00019 -0.00020 -0.00014 -0.00015 -0.00012 -0.00008 -0.00011 -0.00007 0.00002 0.00001 0.00001 0.00000 0.00005 0.00020 0.00007 0.00021 0.00001 -0.00005 -0.00004 -0.00010 0.00008 0.00005 0.00009 0.00006 -0.00004 -0.00003 -0.00005 -0.00004 -0.00007 -0.00004 -0.00004 -0.00001 0.00016 0.00058 0.00021 0.00063 -0.00017 -0.00033 -0.00060 -0.00075 0.00134 0.00126 0.00133 0.00177 0.00169 0.00176 0.00006 0.00022 -0.00008 0.00008 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00069 0.00070 0.00069 0.00070 0.00070 0.00071 0.00001 0.00000 0.00003 0.00002 2.39218 2.65333 2.65827 1.92244 2.60965 1.92708 1.92643 2.71996 2.75696 2.67203 2.66373 2.71924 2.67342 2.66531 2.67690 2.07158 2.70274 2.86931 2.66520 2.07023 2.07204 2.66641 2.07052 2.66855 2.07010 2.92937 2.09074 2.08753 2.69011 2.06963 2.07061 1.91174 2.18614 2.18528 2.11747 2.06901 2.09670 1.86692 2.07411 2.34213 1.89049 2.26114 2.13154 1.86477 2.33612 2.08229 1.89086 2.26236 2.12997 2.06841 2.11949 2.09529 2.08817 2.09867 2.09610 2.08071 2.10545 2.09699 2.12341 2.07249 2.08718 2.07734 2.10567 2.10017 2.05115 2.12361 2.10843 2.03689 1.93548 1.94465 1.84361 1.83992 1.85080 2.10850 2.09165 2.08303 2.11712 2.08237 2.08369 2.14042 2.11279 2.02990 -0.00062 3.13736 -3.13552 0.00246 0.00065 3.14141 3.13555 -0.00688 3.13651 -0.01804 -0.00212 3.12652 0.00035 -3.13796 3.13516 -0.00314 0.00005 -3.14129 -3.13327 0.00858 0.00302 -3.13111 3.13557 0.00144 -3.13644 0.00237 0.00111 3.13991 -0.00042 -3.14126 3.14096 0.00012 3.14108 -0.00137 -0.00023 3.14050 -3.14075 0.00117 -0.00009 -3.14136 0.00097 -3.11687 -3.13787 0.02747 -0.00103 3.12500 3.11684 -0.04031 1.62171 -2.54980 -0.49252 -1.49602 0.61565 2.67293 -0.00102 -3.12692 3.13315 0.00724 0.00032 3.14123 -3.14042 0.00049 0.00018 -3.14120 3.14144 0.00007 -2.99700 0.15733 1.12664 -2.00221 -0.82839 2.32594 -0.00029 3.14108 -3.14121 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.006660 0.001161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.387370e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 17 5 7 18 17 28 29 5 6 10 8 7 12 13 9 19 11 14 11 20 21 15 22 16 25 17 23 24 16 26 27 1.2659 1.4041 1.4067 1.0173 1.381 1.0198 1.0194 1.4393 1.4589 1.414 1.4096 1.439 1.4147 1.4104 1.4166 1.0962 1.4302 1.5184 1.4104 1.0955 1.0965 1.411 1.0957 1.4121 1.0954 1.5501 1.1064 1.1047 1.4235 1.0952 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 17 17 28 5 5 6 2 2 4 4 4 7 2 2 6 5 5 9 8 8 11 4 4 11 9 9 10 6 6 15 7 7 16 9 9 9 17 17 23 12 12 16 13 13 15 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 7 18 18 28 29 29 6 10 10 4 8 8 7 12 12 6 13 13 9 19 19 11 14 14 11 20 20 10 21 21 15 22 22 16 25 25 17 23 24 23 24 24 16 26 26 15 27 27 3 14 14 109.5336 125.2568 125.2083 121.327 118.5451 120.1277 106.9668 118.8372 134.1944 108.3171 129.5538 122.1288 106.8445 133.8493 119.3062 108.338 129.6243 122.0377 118.51 121.4356 120.0542 119.6449 120.2474 120.0941 119.2174 120.6322 120.1491 121.6614 118.7468 119.586 119.0237 120.6443 120.332 117.5223 121.6726 120.8051 116.7062 110.891 111.42 105.636 105.419 106.0417 120.8077 119.8434 119.3489 121.3024 119.3118 119.3858 122.6362 121.0602 116.2994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 7 7 18 18 5 5 18 18 28 28 29 29 6 6 10 10 5 5 10 10 5 5 6 6 2 2 4 4 4 4 12 12 4 4 7 7 2 2 6 6 5 5 19 19 8 8 14 14 8 8 8 11 11 11 4 4 20 20 6 6 22 22 7 7 25 25 9 9 23 23 24 24 12 12 26 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 5 5 5 5 7 7 7 7 17 17 17 17 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 4 8 4 8 6 13 6 13 1 14 1 14 2 8 2 8 7 12 7 12 11 20 11 20 9 19 9 19 2 13 2 13 15 22 15 22 16 25 16 25 11 14 11 14 10 21 10 21 17 23 24 17 23 24 9 21 9 21 16 26 16 26 15 27 15 27 1 3 1 3 1 3 13 27 13 -0.0452 179.7504 -179.6417 0.1538 0.0461 179.9968 179.6428 -0.4065 179.7192 -1.0223 -0.1134 179.1451 0.0264 -179.7874 179.6377 -0.1762 0.0013 -179.9833 -179.5237 0.4917 0.1699 -179.4106 179.6513 0.0708 -179.705 0.1384 0.0658 179.9092 -0.0286 -179.9838 179.9587 0.0035 179.9728 -0.0768 -0.0103 179.9401 -179.948 0.0693 -0.0032 -179.9859 0.0467 -178.6166 -179.799 1.5378 -0.0493 179.068 178.6161 -2.2667 92.8402 -146.1651 -28.2955 -85.8171 35.1776 153.0472 -0.062 -179.1721 179.5205 0.4105 0.0172 179.9794 -179.9334 0.0288 0.01 -179.9779 179.9928 0.0049 -171.7549 8.974 64.5124 -114.7587 -47.5033 133.2256 -0.0173 179.9706 -179.9797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:15,16,12,13,11,10,8,14,9,6,4,7,5,17,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s5;s8;s4;s9s10;s6;s7;s9;s12;s13s15;s1s3s14;s2;s8;s10;s11;s12;s14;s14;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.208941 0.000000 2.267030 5.739696 0.000000 6.103278 2.321127 5.055138 0.000000 5.245149 1.411230 4.624508 1.441058 0.000000 7.401675 2.323048 6.336910 1.452056 2.325058 0.000000 7.429244 1.416929 6.665607 2.323276 2.292130 1.438837 0.000000 3.913642 2.537888 3.626685 2.482443 1.398548 3.662791 3.661413 0.000000 3.540457 3.749004 2.954332 2.801997 2.388954 4.223268 4.632944 1.398463 0.000000 5.857697 3.627809 4.596089 1.393520 2.445483 2.617522 3.703870 2.860915 2.444858 0.000000 4.680427 4.168469 3.557165 2.403254 2.774730 3.821421 4.650139 2.449666 1.411387 1.395278 0.000000 8.668649 3.633257 7.424024 2.617693 3.707050 1.395220 2.446791 5.008321 5.406066 3.379760 4.742553 0.000000 8.697742 2.544673 7.961804 3.662032 3.661969 2.481125 1.399477 4.995679 6.025337 5.006506 6.030145 2.862719 0.000000 2.413526 5.032677 2.476200 4.303634 3.768708 5.723002 6.055182 2.500544 1.501922 3.809975 2.518135 6.902971 7.430584 0.000000 9.761073 4.170631 8.588351 3.818959 4.649151 2.400755 2.771368 6.028210 6.615372 4.741329 6.077056 1.395446 2.446031 8.116925 0.000000 9.770767 3.750010 8.819171 4.217127 4.628343 2.795798 2.383867 6.019908 6.870423 5.399964 6.611676 2.442762 1.394066 8.339845 1.407662 0.000000 1.218391 5.546282 1.394718 5.096411 4.426272 6.445687 6.646329 3.154638 2.519118 4.722648 3.527020 7.652709 7.970792 1.518428 8.809374 8.943995 0.000000 6.217450 1.001662 6.041075 3.287874 2.157115 3.289036 2.161364 2.895070 4.250853 4.538633 4.909471 4.543459 2.901026 5.353269 4.910573 4.251483 5.735173 0.000000 3.518817 2.861323 3.795801 3.472179 2.172481 4.495036 4.193826 1.085963 2.170278 3.946876 3.438124 5.879530 5.405805 2.718718 6.775424 6.575430 3.088805 2.835862 0.000000 6.767465 4.479085 5.331959 2.157966 3.439908 2.949239 4.265689 3.949736 3.433382 1.088849 2.164290 3.252646 5.430341 4.681743 4.646001 5.554981 5.591635 5.440355 5.035690 0.000000 4.873329 5.255148 3.655842 3.387673 3.862195 4.743635 5.683988 3.425768 2.164867 2.148566 1.087622 5.501997 7.046746 2.712443 6.878541 7.536994 3.704576 5.992370 4.326106 2.484117 0.000000 8.909790 4.482487 7.508804 2.949255 4.268319 2.159466 3.439965 5.431680 5.560297 3.253718 4.646563 1.087808 3.950507 7.012987 2.166232 3.431453 7.816129 5.443358 6.401663 2.780890 5.223352 0.000000 3.021150 5.899940 2.862227 4.815356 4.557851 6.265538 6.792175 3.427981 2.175725 4.022789 2.632650 7.320497 8.187227 1.111704 8.611989 8.984618 2.154548 6.317187 3.786790 4.702267 2.367578 7.272698 0.000000 2.542398 5.206953 3.390440 4.813845 4.082161 6.169657 6.338133 2.752811 2.157174 4.492851 3.299579 7.407026 7.668916 1.116311 8.554997 8.664685 2.146205 5.383097 2.658079 5.407055 3.561086 7.600898 1.759509 0.000000 8.954009 2.867678 8.417227 4.493539 4.193503 3.469769 2.172722 5.405407 6.580268 5.876590 6.776919 3.947344 1.084627 7.899416 3.433153 2.166414 8.351226 2.842759 5.613392 6.399202 7.830239 5.035125 8.743398 8.039397 0.000000 10.745792 5.258258 9.474060 4.746179 5.686381 3.389140 3.859345 7.048651 7.545905 5.507929 6.884830 2.152576 3.418928 9.045873 1.088265 2.157828 9.756968 5.993366 7.831704 5.230956 7.598089 2.493323 9.471365 9.518484 4.316370 0.000000 10.763377 4.672543 9.840595 5.305971 5.658725 3.885587 3.377741 7.038389 7.937287 6.485675 7.701717 3.418478 2.149554 9.396570 2.158733 1.090171 9.971370 5.036082 7.529322 6.605324 8.625195 4.316803 10.061659 9.692945 2.492483 2.466344 0.000000 3.174649 5.396243 1.005898 4.402751 4.224794 5.660646 6.149988 3.459137 2.691639 3.838475 2.933125 6.648109 7.450770 2.668352 7.847160 8.191271 2.112081 5.845842 3.898425 4.479603 3.025695 6.655377 2.949736 3.725577 8.007563 8.682707 9.224693 0.000000 2.511066 6.304260 1.009058 5.810599 5.321253 7.002370 7.239853 4.378917 3.890293 5.448315 4.506227 8.076661 8.468389 3.403482 9.176727 9.345949 2.084044 6.520574 4.412325 6.161168 4.614880 8.196730 3.803769 4.212232 8.859816 10.058516 10.329874 1.710764 0.000000 1.4404913 0.2237108 0.2061259 -9.94752 -9.91871 -9.91109 -9.91013 -9.90838 -9.90778 -9.90759 -9.90726 -9.90500 -9.90491 -9.90194 -9.89904 -0.96742 -0.90073 -0.82206 -0.78632 -0.77726 -0.72907 -0.69035 -0.68933 -0.66912 -0.63731 -0.59223 -0.55536 -0.55109 -0.53211 -0.52490 -0.49498 -0.48404 -0.46383 -0.46136 -0.43354 -0.41225 -0.40448 -0.39871 -0.39399 -0.39232 -0.38825 -0.38105 -0.36298 -0.35090 -0.33550 -0.32669 -0.32119 -0.31656 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13243 0.85927 0.97137 0.82628 1.05866 1.05056 1.30553 0.30882 0.26466 0.44736 1.15908 0.83117 0.81856 0.74619 0.97178 0.99188 1.16754 0.17538 0.17465 0.45913 1.15914 0.83127 0.82883 0.71319 1.09795 1.07492 0.97252 0.38802 0.34290 0.19799 1.17426 0.81379 0.74950 0.43920 0.90929 0.91279 0.82272 -0.09562 -0.10928 0.20562 1.17435 0.81385 0.76158 0.32003 0.90061 0.86990 0.81532 -0.06659 -0.01855 0.18908 1.17426 0.81380 0.75018 0.42113 0.91405 0.90769 0.82173 -0.09535 -0.11791 0.20841 1.17436 0.81387 0.76190 0.31777 0.87596 0.89259 0.81579 -0.05485 -0.00888 0.19088 1.17424 0.81403 0.73958 0.56673 0.90749 0.94188 0.81656 0.11651 0.22750 0.24240 1.17435 0.81401 0.75439 0.38094 0.89449 0.92481 0.78324 -0.16628 -0.29426 0.19617 1.17433 0.81399 0.74890 0.54414 0.92053 0.94414 0.77228 0.09927 0.15413 0.22969 1.17433 0.81404 0.74596 0.54973 0.92032 0.92044 0.79873 0.16572 0.13487 0.26472 1.17433 0.81402 0.75023 0.54101 0.91630 0.94564 0.77529 0.07661 0.18682 0.22902 1.17428 0.81412 0.74551 0.52389 0.90470 0.94382 0.80640 0.04815 0.17477 0.24414 1.17418 0.81413 0.72155 0.71385 0.87910 0.94179 0.89448 0.10112 0.24998 0.16934 1.17436 0.81414 0.75174 0.51477 0.92038 0.92139 0.78650 0.09046 0.03769 0.24572 1.17439 0.81414 0.75556 0.52016 0.92905 0.91729 0.77177 0.12365 -0.02779 0.23675 1.17456 0.81408 0.79547 0.23342 0.80506 0.81558 0.86536 0.12043 0.08780 0.09284 0.49919 0.19797 0.51789 0.22012 0.51900 0.24071 0.52012 0.23670 0.51954 0.24101 0.50626 0.25397 0.50235 0.25946 0.51957 0.23919 0.51927 0.25353 0.51853 0.25406 0.49829 0.17716 0.49515 0.18036 -2.6927 -0.9420 1.2658 3.1209 -113.4725 -88.1791 -98.6178 -16.0959 3.8738 -0.1489 -13.3827 11.9107 1.4720 -16.0959 3.8738 -0.1489 -220.5978 -20.6340 43.4673 -60.1643 -81.2918 55.9160 18.4129 -4.6589 11.3447 9.7631 -6304.1313 -740.0145 -370.2431 -568.5346 342.9050 -225.7040 -0.3598 317.1121 1.2404 -1170.0434 -936.8861 -213.7781 51.4844 83.7166 -40.9408 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 0 212.16259999999988 AuxInfo=1/0/N:15,16,12,13,11,10,8,14,9,6,4,7,5,17,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s5;s8;s4;s9s10;s6;s7;s9;s12;s13s15;s1s3s14;s2;s8;s10;s11;s12;s14;s14;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.016773 0.000000 2.322765 5.676625 0.000000 6.478718 2.305113 4.888751 0.000000 5.881161 1.404114 4.536040 1.439341 0.000000 7.866154 2.307203 6.177354 1.458912 2.329311 0.000000 8.118003 1.406713 6.558236 2.327168 2.295913 1.438966 0.000000 4.583570 2.545421 3.594403 2.493312 1.409577 3.679714 3.674904 0.000000 3.775464 3.781037 2.854052 2.851311 2.428925 4.278756 4.680846 1.416555 0.000000 5.931819 3.630414 4.375630 1.413952 2.456455 2.646444 3.728973 2.871323 2.480353 0.000000 4.624739 4.183252 3.357246 2.436232 2.796776 3.861993 4.684947 2.460946 1.430196 1.410368 0.000000 9.049471 3.636597 7.251147 2.643747 3.730822 1.414695 2.462690 5.045059 5.481490 3.424638 4.801435 0.000000 9.456869 2.549269 7.869564 3.678278 3.675718 2.492618 1.410415 5.017536 6.082869 5.044986 6.077400 2.879871 0.000000 2.455632 5.085325 2.491366 4.369279 3.827535 5.794595 6.118934 2.545432 1.518421 3.862138 2.555167 6.994966 7.502804 0.000000 10.260567 4.191892 8.445583 3.859695 4.688138 2.434999 2.803692 6.079272 6.705220 4.801764 6.151112 1.411001 2.471719 8.222965 0.000000 10.437625 3.770707 8.712029 4.254486 4.662969 2.826480 2.413316 6.064620 6.953644 5.459636 6.682603 2.464712 1.412134 8.438248 1.423530 0.000000 1.265889 5.903253 1.380997 5.234624 4.712180 6.622424 6.934970 3.487089 2.612285 4.696779 3.434606 7.789131 8.290313 1.550108 9.008198 9.223646 0.000000 7.177964 1.017294 6.026951 3.286161 2.157657 3.287837 2.159598 2.900292 4.279298 4.552660 4.929852 4.559404 2.903969 5.399907 4.939840 4.273680 6.166070 0.000000 4.463459 2.879215 3.858318 3.490781 2.190981 4.517250 4.210443 1.096225 2.182600 3.967540 3.456720 5.921754 5.427418 2.754615 6.830100 6.620647 3.565565 2.842732 0.000000 6.694956 4.490912 5.081343 2.185850 3.459021 2.990933 4.303529 3.966721 3.469409 1.095519 2.177463 3.309198 5.483434 4.732117 4.718135 5.628543 5.486031 5.465014 5.062910 0.000000 4.513350 5.278624 3.447328 3.429993 3.893045 4.794714 5.728514 3.445658 2.180840 2.172184 1.096461 5.571564 7.104472 2.742002 6.963288 7.618997 3.451409 6.021282 4.351583 2.501967 0.000000 9.142296 4.493967 7.316669 2.985852 4.301843 2.186771 3.463790 5.479132 5.646099 3.306966 4.715207 1.095666 3.975496 7.116166 2.180110 3.457757 7.882479 5.468716 6.455810 2.845017 5.303000 0.000000 2.752057 5.879075 3.134508 4.871243 4.561720 6.319803 6.805493 3.400836 2.174336 4.110286 2.725066 7.413217 8.204635 1.106363 8.705459 9.046556 2.133386 6.272652 3.721773 4.811380 2.517634 7.400793 0.000000 2.642811 5.171695 3.240860 4.899469 4.086310 6.248376 6.352543 2.698952 2.179706 4.630798 3.438265 7.534670 7.680662 1.104693 8.675486 8.735392 2.129260 5.295202 2.491187 5.576700 3.746759 7.774743 1.766312 0.000000 9.838143 2.886689 8.363297 4.517902 4.214425 3.491154 2.193568 5.431126 6.639520 5.922492 6.829329 3.975294 1.095441 7.971943 3.465900 2.185983 8.732962 2.851374 5.635465 6.460270 7.892872 5.070897 8.745399 8.018939 0.000000 11.189177 5.286224 9.321473 4.793708 5.731699 3.430027 3.898699 7.106376 7.642850 5.574760 6.965845 2.174482 3.453756 9.159312 1.095194 2.180400 9.928230 6.029895 7.893387 5.309734 7.690393 2.509329 9.582765 9.662420 4.357675 0.000000 11.473130 4.697057 9.742453 5.348281 5.695855 3.922042 3.410134 7.084635 8.023171 6.551887 7.777916 3.449246 2.170188 9.496911 2.181231 1.095716 10.269686 5.058921 7.574012 6.687744 8.713472 4.351935 10.122212 9.756895 2.509595 2.497969 0.000000 3.237387 4.934469 1.019763 3.988737 3.785166 5.233775 5.691374 3.084279 2.428615 3.512389 2.702573 6.264821 6.998077 2.649307 7.459698 7.772316 2.100351 5.398588 3.575497 4.211751 2.973504 6.327515 3.333182 3.496646 7.557442 8.319273 8.807352 0.000000 2.556516 6.471282 1.019410 5.746973 5.413556 6.964135 7.324497 4.529471 3.869953 5.244649 4.300623 7.985463 8.583984 3.427715 9.145257 9.406669 2.071664 6.778724 4.711032 5.871437 4.305164 8.032276 3.998092 4.089362 9.051043 9.993225 10.410473 1.767111 0.000000 1.5615319 0.2104657 0.1975473 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7113 LenP2D= 23890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.76D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -724.207813839991 -724.211874561785 -0.004060721794 -724.408976485444 -0.197101923659 -724.432736186162 -0.023759700718 -724.506954449226 -0.074218263063 -724.510356284937 -0.003401835712 -724.511399821130 -0.001043536193 -724.511493983071 -0.000094161941 -724.511495923171 -0.000001940099 -724.511407629638 0.000088293533 -724.511407721351 -0.000000091713 -724.511407811431 -0.000000090080 -724.511407899372 -0.000000087942 -724.511407909604 -0.000000010232 -724.511407910232 -0.000000000627 -724.511407910261 -0.000000000030 -724.511407910276 -0.000000000015 -724.511407910 17 7.215825225266e+02 -3.845032361937e+03 1.319836745866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05937209e+00 -3.70592956e-01 4.97998505e-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 8 7 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 0.040796675 0.055725981 -0.012655771 -0.003434436 -0.027857427 0.001681219 -0.005759533 -0.001235661 -0.005610484 -0.007520810 0.014029560 0.001215168 -0.008495817 0.004747967 0.002708524 0.008853990 0.012497166 -0.002839427 0.011052882 0.003815599 -0.002772375 -0.008145582 0.003504281 0.001293939 0.009141161 -0.005689239 -0.004002548 -0.003567952 -0.009836280 0.001969306 0.002307658 -0.004728321 -0.000051885 0.001355617 -0.008361444 0.000004057 0.005977954 0.006327069 -0.001702049 0.003912949 -0.001961890 -0.019580938 -0.009006888 -0.007217777 0.002484498 -0.012594830 0.000890673 0.003012066 -0.021246189 -0.041913739 0.020079250 0.001049116 0.013890137 -0.000812127 0.003404270 0.005648748 -0.001165375 -0.000955742 -0.004602066 0.000278414 0.004498734 -0.003700064 -0.001551139 0.000090332 -0.005400287 0.000190170 -0.002518143 0.000722245 0.004325768 0.001925245 -0.000511454 0.008825636 -0.002042196 0.006978627 0.000226471 -0.003700288 -0.003082537 0.001018369 -0.003617790 0.001217052 0.000824705 -0.009681281 -0.010221230 -0.001574699 0.007920890 0.006324312 0.004181255 0.055725981 0.011348324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -724.521251501762 -724.521369467272 -0.000117965509 -724.521368233945 0.000001233326 -724.521370262431 -0.000002028485 -724.521325297221 0.000044965210 -724.521325239280 0.000000057940 -724.521325534354 -0.000000295074 -724.521325604665 -0.000000070311 -724.521325631183 -0.000000026518 -724.521325631696 -0.000000000513 -724.521325631773 -0.000000000077 -724.521325631760 0.000000000013 -724.521325632 12 7.209001230452e+02 -3.822368172712e+03 1.308833786479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 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 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13252 0.85921 0.97293 0.85559 1.04086 1.03853 1.29859 0.23945 0.37209 0.45848 1.15908 0.83117 0.81885 0.74681 0.97440 0.99131 1.16501 0.16218 0.18810 0.45168 1.15914 0.83128 0.82806 0.71976 1.01322 1.15555 0.97037 0.23107 0.50822 0.19035 1.17428 0.81381 0.74753 0.46506 0.90498 0.90732 0.82024 -0.09999 -0.10185 0.20425 1.17434 0.81388 0.76100 0.32021 0.89208 0.87478 0.82054 -0.05547 -0.02668 0.18481 1.17428 0.81383 0.74839 0.44061 0.90589 0.90402 0.82187 -0.10165 -0.11203 0.20739 1.17435 0.81389 0.76160 0.32039 0.87984 0.89033 0.81498 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0.16470 0.48874 0.18348 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 O N 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 -0.268258 -0.488586 -0.607036 0.164372 0.240523 0.197389 0.217486 -0.546306 0.470292 -0.396484 -0.423035 -0.400787 -0.368490 -0.649983 -0.253764 -0.214318 0.202035 0.306966 0.246391 0.237136 0.241838 0.234870 0.250320 0.247586 0.234215 0.224605 0.224755 0.348487 0.327780 0.00000 -1.64568350e+00 1.78256553e-01 5.30654788e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1829 0.4531 1.3488 4.4183 -127.2466 -84.3338 -98.9507 -10.0482 4.9237 -2.1006 -23.7362 19.1766 4.5597 -10.0482 4.9237 -2.1006 -353.6963 1.8732 44.2001 -42.9295 -49.2228 66.7527 14.8939 -1.6602 6.5906 6.6182 -7545.5542 -633.7816 -390.5756 -409.4476 438.9926 -110.1692 5.7915 341.2234 23.3787 -1096.6400 -1000.2705 -201.0783 24.1355 72.4111 -24.0892 0 -724.5213256 9.051E-9 1.638E-5 -17.6473029,14.2573012,3.3900017,-7.4705736,3.6606629,-1.5617356 C01 [X(C14H12N2O1)] -1.6456835 0.1782566 0.5306548 @ -0.000026943 0.000004680 -0.000001204 0.000005369 -0.000051531 -0.000009401 0.000010019 0.000010505 -0.000008019 -0.000002348 0.000026039 -0.000008797 -0.000033657 0.000022429 0.000011986 0.000002768 0.000016049 0.000004800 0.000023360 -0.000000104 -0.000006520 -0.000009572 0.000004133 0.000011496 0.000049255 -0.000009346 -0.000043389 0.000020024 -0.000025151 0.000018185 -0.000032938 -0.000002877 0.000022242 -0.000005667 -0.000014692 0.000001959 0.000003731 0.000002205 -0.000002363 -0.000041063 0.000025622 -0.000015714 0.000009722 -0.000009124 0.000000759 -0.000007624 0.000007367 -0.000001690 0.000021364 -0.000020974 0.000047849 -0.000001158 0.000019027 0.000002524 0.000006259 0.000005795 -0.000017732 0.000001405 -0.000003731 -0.000004960 0.000008942 -0.000006228 -0.000011570 -0.000002350 -0.000006770 0.000001593 0.000007423 -0.000000993 0.000008117 -0.000005421 -0.000004900 0.000004267 -0.000006589 0.000006627 -0.000001253 -0.000001825 -0.000004615 0.000000228 -0.000002150 0.000002526 -0.000000838 -0.000007184 0.000006512 -0.000015125 0.000016845 0.000001519 0.000012570 212.16259999999988 AuxInfo=1/0/N:15,16,12,13,11,10,8,14,9,6,4,7,5,17,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s5;s8;s4;s9s10;s6;s7;s9;s12;s13s15;s1s3s14;s2;s8;s10;s11;s12;s14;s14;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000267330 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:15,16,12,13,11,10,8,14,9,6,4,7,5,17,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s5;s8;s4;s9s10;s6;s7;s9;s12;s13s15;s1s3s14;s2;s8;s10;s11;s12;s14;s14;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22977.inp" -scrdir="/scratch/" chk=000267330-Freq.chk nprocshared=4 mem=3GB #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 000267330 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 16 14 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 15.9949146 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 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 2 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 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| 0.000077 0.000026 0.058788 0.015274 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.908019e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.1129221120 194 456 194 59 59 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 29 29 29 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 0 212.16259999999988 AuxInfo=1/0/N:15,16,12,13,11,10,8,14,9,6,4,7,5,17,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s5;s8;s4;s9s10;s6;s7;s9;s12;s13s15;s1s3s14;s2;s8;s10;s11;s12;s14;s14;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.016773 0.000000 2.322765 5.676626 0.000000 6.478718 2.305113 4.888751 0.000000 5.881161 1.404115 4.536041 1.439341 0.000000 7.866153 2.307203 6.177355 1.458912 2.329311 0.000000 8.118002 1.406712 6.558237 2.327168 2.295914 1.438967 0.000000 4.583570 2.545421 3.594404 2.493312 1.409576 3.679714 3.674904 0.000000 3.775464 3.781038 2.854053 2.851310 2.428925 4.278756 4.680846 1.416555 0.000000 5.931819 3.630413 4.375630 1.413952 2.456454 2.646444 3.728973 2.871323 2.480353 0.000000 4.624739 4.183252 3.357247 2.436232 2.796776 3.861993 4.684947 2.460946 1.430196 1.410368 0.000000 9.049471 3.636597 7.251148 2.643747 3.730822 1.414695 2.462690 5.045059 5.481491 3.424638 4.801435 0.000000 9.456869 2.549268 7.869564 3.678278 3.675718 2.492618 1.410415 5.017535 6.082869 5.044986 6.077400 2.879872 0.000000 2.455632 5.085325 2.491367 4.369279 3.827534 5.794595 6.118934 2.545432 1.518421 3.862138 2.555167 6.994966 7.502803 0.000000 10.260567 4.191892 8.445583 3.859695 4.688139 2.434999 2.803692 6.079272 6.705220 4.801764 6.151112 1.411000 2.471720 8.222965 0.000000 10.437625 3.770707 8.712029 4.254487 4.662970 2.826480 2.413317 6.064620 6.953644 5.459636 6.682604 2.464712 1.412135 8.438248 1.423531 0.000000 1.265889 5.903254 1.380998 5.234624 4.712180 6.622424 6.934970 3.487090 2.612286 4.696779 3.434606 7.789131 8.290313 1.550109 9.008198 9.223646 0.000000 7.177964 1.017294 6.026951 3.286161 2.157657 3.287837 2.159598 2.900292 4.279298 4.552660 4.929852 4.559404 2.903969 5.399907 4.939840 4.273680 6.166070 0.000000 4.463459 2.879216 3.858319 3.490781 2.190981 4.517250 4.210443 1.096226 2.182600 3.967540 3.456720 5.921755 5.427418 2.754615 6.830100 6.620647 3.565566 2.842732 0.000000 6.694956 4.490912 5.081344 2.185850 3.459021 2.990933 4.303529 3.966721 3.469409 1.095519 2.177463 3.309198 5.483434 4.732117 4.718135 5.628543 5.486032 5.465013 5.062910 0.000000 4.513350 5.278624 3.447328 3.429992 3.893044 4.794713 5.728513 3.445657 2.180839 2.172184 1.096461 5.571563 7.104472 2.742002 6.963288 7.618997 3.451409 6.021281 4.351583 2.501967 0.000000 9.142296 4.493968 7.316670 2.985852 4.301844 2.186772 3.463790 5.479132 5.646099 3.306967 4.715208 1.095666 3.975496 7.116167 2.180109 3.457757 7.882480 5.468715 6.455811 2.845017 5.303000 0.000000 2.752057 5.879076 3.134508 4.871243 4.561719 6.319803 6.805493 3.400837 2.174336 4.110286 2.725066 7.413217 8.204635 1.106363 8.705459 9.046556 2.133386 6.272652 3.721774 4.811380 2.517634 7.400793 0.000000 2.642811 5.171695 3.240861 4.899468 4.086309 6.248376 6.352542 2.698952 2.179706 4.630797 3.438264 7.534670 7.680661 1.104693 8.675486 8.735392 2.129261 5.295202 2.491187 5.576700 3.746758 7.774744 1.766312 0.000000 9.838143 2.886689 8.363298 4.517902 4.214425 3.491154 2.193568 5.431126 6.639521 5.922492 6.829329 3.975294 1.095441 7.971944 3.465900 2.185983 8.732962 2.851375 5.635466 6.460270 7.892871 5.070897 8.745400 8.018939 0.000000 11.189178 5.286224 9.321474 4.793709 5.731700 3.430027 3.898700 7.106376 7.642851 5.574761 6.965846 2.174482 3.453756 9.159313 1.095195 2.180400 9.928231 6.029895 7.893387 5.309734 7.690394 2.509329 9.582765 9.662421 4.357675 0.000000 11.473130 4.697057 9.742454 5.348281 5.695855 3.922042 3.410134 7.084635 8.023171 6.551887 7.777916 3.449246 2.170189 9.496911 2.181231 1.095716 10.269686 5.058921 7.574013 6.687744 8.713472 4.351935 10.122212 9.756895 2.509595 2.497968 0.000000 3.237387 4.934469 1.019764 3.988737 3.785166 5.233775 5.691375 3.084279 2.428616 3.512389 2.702573 6.264822 6.998077 2.649307 7.459698 7.772317 2.100351 5.398588 3.575497 4.211751 2.973504 6.327515 3.333181 3.496646 7.557442 8.319274 8.807352 0.000000 2.556515 6.471283 1.019409 5.746972 5.413556 6.964135 7.324497 4.529471 3.869953 5.244648 4.300623 7.985463 8.583983 3.427715 9.145257 9.406669 2.071663 6.778724 4.711032 5.871437 4.305164 8.032276 3.998091 4.089362 9.051043 9.993225 10.410473 1.767110 0.000000 C14H12N2O 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 0 212.16259999999988 AuxInfo=1/0/N:15,16,12,13,11,10,8,14,9,6,4,7,5,17,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:29O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s5;s8;s4;s9s10;s6;s7;s9;s12;s13s15;s1s3s14;s2;s8;s10;s11;s12;s14;s14;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5615317 0.2104657 0.1975473 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= 8001 NPrTT= 41434 LenC2= 7113 LenP2D= 23890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.76D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -724.230017957247 -724.177865275556 0.052152681691 -724.392039926151 -0.214174650595 -724.441835564502 -0.049795638351 -724.514372251593 -0.072536687090 -724.519810671710 -0.005438420118 -724.521208645187 -0.001397973477 -724.521340336793 -0.000131691606 -724.521344214821 -0.000003878028 -724.521334361983 0.000009852838 -724.521334413737 -0.000000051754 -724.521334576470 -0.000000162732 -724.521334625081 -0.000000048612 -724.521334650249 -0.000000025168 -724.521334651521 -0.000000001272 -724.521334651552 -0.000000000030 -724.521334651537 0.000000000015 -724.521334652 17 7.209000657219e+02 -3.822367965276e+03 1.308833642790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614120. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.85D-15 1.11D-09 XBig12= 7.49D+02 1.62D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.85D-15 1.11D-09 XBig12= 1.16D+02 1.83D+00. 87 vectors produced by pass 2 Test12= 8.85D-15 1.11D-09 XBig12= 6.53D-01 7.39D-02. 87 vectors produced by pass 3 Test12= 8.85D-15 1.11D-09 XBig12= 2.96D-04 1.47D-03. 67 vectors produced by pass 4 Test12= 8.85D-15 1.11D-09 XBig12= 5.89D-08 2.04D-05. 12 vectors produced by pass 5 Test12= 8.85D-15 1.11D-09 XBig12= 5.05D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 8.85D-15 1.11D-09 XBig12= 1.34D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 429 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.632 -0.125 153.272 21.020 2.089 88.791 543.047 3.029 346.978 60.801 7.124 142.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1591.300S Fri Mar 2 17:03:48 2018 -18.72639 -14.04954 -14.01809 -10.00239 -9.95432 -9.95200 -9.92541 -9.91728 -9.91583 -9.91579 -9.91560 -9.91413 -9.91164 -9.91156 -9.91152 -9.90847 -9.90551 -0.93942 -0.90736 -0.82455 -0.78240 -0.77364 -0.72621 -0.69037 -0.68638 -0.66763 -0.63779 -0.59184 -0.55750 -0.55076 -0.53286 -0.52610 -0.49520 -0.49024 -0.46606 -0.46234 -0.42978 -0.41378 -0.40109 -0.39790 -0.39500 -0.39252 -0.39066 -0.37531 -0.36735 -0.34640 -0.33246 -0.32762 -0.32022 -0.31482 -0.30592 -0.30472 -0.29796 -0.25907 -0.23663 -0.22491 -0.20873 -0.19106 -0.19010 -0.06806 -0.04015 -0.01989 -0.01446 -0.00747 0.04862 0.06463 0.08332 0.08839 0.09514 0.10419 0.11370 0.12071 0.12555 0.12720 0.13045 0.13868 0.14904 0.15631 0.16094 0.16925 0.18142 0.19256 0.20214 0.21112 0.21550 0.22178 0.23502 0.23780 0.24359 0.25954 0.26515 0.27885 0.28239 0.28521 0.29633 0.30356 0.31254 0.32167 0.32789 0.33376 0.33776 0.34798 0.35369 0.36183 0.36272 0.36674 0.37152 0.37604 0.37956 0.38258 0.39246 0.40326 0.40780 0.41073 0.42082 0.42313 0.44385 0.44693 0.45075 0.46197 0.46741 0.47064 0.49109 0.50451 0.51553 0.52569 0.53074 0.55697 0.56290 0.58721 0.59280 0.60150 0.60834 0.61346 0.62426 0.63688 0.65689 0.68674 0.69847 0.70824 0.74483 0.74999 0.79639 0.81033 0.81603 0.81987 0.84418 0.85771 0.86729 0.88683 0.90756 0.91745 0.94943 0.96179 0.97144 0.97820 0.99551 1.00259 1.02196 1.04265 1.08942 1.10144 1.10860 1.12964 1.14479 1.17084 1.18866 1.19265 1.23232 1.27803 1.30180 1.35137 1.39171 1.44066 1.46266 1.48588 1.67139 22.27423 22.43204 22.45491 22.53422 22.56809 22.57682 22.58211 22.63449 22.65865 22.67367 22.71586 22.72672 22.76981 22.80628 31.45189 31.51503 41.55587 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 O N 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 -0.268259 -0.488565 -0.607038 0.164385 0.240585 0.197415 0.217402 -0.546366 0.470158 -0.396502 -0.422927 -0.400812 -0.368494 -0.649906 -0.253781 -0.214262 0.201995 0.306963 0.246409 0.237161 0.241798 0.234890 0.250311 0.247587 0.234224 0.224607 0.224730 0.348505 0.327786 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 O N N C C C C C C C C C C C C C C -0.268259 -0.181602 0.069254 0.164385 0.240585 0.197415 0.217402 -0.299957 0.470158 -0.159341 -0.181129 -0.165922 -0.134270 -0.152008 -0.029174 0.010469 0.201995 0.00000 1.67990396e+00 -2.04460499e-01 3.96630990e-01 2.96632316e+02 -1.24854306e-01 1.53272339e+02 2.10203739e+01 2.08900620e+00 8.87910043e+01 -6.2866 -5.4203 -0.0004 0.0002 0.0004 3.6456 25.0114 30.7897 46.9535 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9824 30.7492 46.9499 114.8852 149.2353 179.0976 235.2308 288.5143 302.7759 334.7888 352.4602 428.6340 448.8919 455.9228 491.6435 503.5148 513.8876 521.3024 553.6939 566.9917 571.3595 594.5272 641.2313 657.1751 672.4542 730.1395 736.7318 754.2371 769.6335 785.4413 816.3254 846.5411 856.6901 857.5979 881.5122 912.2417 937.1377 954.1133 959.5428 974.6074 989.0977 1017.2118 1061.3002 1108.9091 1136.4018 1161.5842 1168.8071 1176.5731 1218.5101 1233.8936 1251.4088 1268.2303 1296.2225 1320.8262 1338.9365 1341.0154 1388.6715 1414.9532 1447.7918 1451.8025 1460.0970 1487.5137 1498.2621 1577.8638 1580.8996 1590.4768 1622.9538 1640.1975 1645.4943 3006.8080 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