Gaussian 09 GINC-KIMIK2132 CBGUSER 000004763 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:11,7,17,15,16,12,13,8,9,10,14,6,4,5,1,2,3/E:(4,5)(6,7)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:29O1O1O1NNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s8;s3s4s5;s12;s13;s15s16;s7;s7;s11;s11;s11;s4;s5;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21099.inp" -scrdir="/scratch/" chk=000004763.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000004763 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 16 16 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 11 12 12 13 13 15 15 16 16 17 9 10 14 9 14 23 10 14 24 7 8 9 10 11 18 19 12 13 20 21 22 15 25 16 26 17 27 17 28 29 1.2327 1.2329 1.2323 1.3833 1.3862 1.0163 1.3832 1.3864 1.0162 1.5352 1.5029 1.5315 1.5312 1.5136 1.0986 1.0986 1.3893 1.3893 1.0943 1.094 1.096 1.3948 1.0858 1.3949 1.0823 1.3947 1.0861 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 10 10 14 7 7 7 8 8 9 6 6 6 11 11 18 6 6 12 1 1 4 2 2 5 7 7 7 20 20 21 8 8 15 8 8 16 3 3 4 12 12 17 13 13 17 15 15 16 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 23 23 14 24 24 8 9 10 9 10 10 11 18 19 18 19 19 12 13 13 4 6 6 5 6 6 20 21 22 21 22 22 15 25 25 16 26 26 4 5 5 17 27 27 17 28 28 16 29 29 127.5711 116.2217 116.1763 127.5635 116.2218 116.1787 108.7629 107.21 107.2185 108.7427 108.7549 115.9537 111.1111 112.3619 112.3313 107.0257 105.3855 108.2428 119.5859 119.5975 120.8166 121.8317 122.0682 116.0762 121.8348 122.0618 116.0795 112.4879 112.7113 109.499 108.272 106.8082 106.7382 119.5929 121.734 118.6727 119.5827 125.6956 114.7215 122.3152 122.308 115.3678 120.0027 120.0072 119.9901 120.0018 120.0983 119.8999 120.0033 120.0066 119.9902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 23 23 9 9 23 23 14 14 24 24 10 10 24 24 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 18 18 18 19 19 19 6 6 13 13 6 6 12 12 8 8 25 25 8 8 26 26 12 12 27 27 13 13 28 28 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 9 9 9 9 14 14 14 14 10 10 10 10 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 18 19 11 18 19 11 18 19 12 13 12 13 12 13 1 4 1 4 1 4 2 5 2 5 2 5 20 21 22 20 21 22 20 21 22 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 -175.7444 5.9957 2.1424 -176.1175 -179.7047 1.3615 2.4077 -176.5261 175.5225 -6.2234 -2.195 176.0591 179.8302 -1.2359 -2.4514 176.4825 -178.6528 61.4647 -60.8745 63.929 -55.9534 -178.2926 -61.2158 178.9018 56.5626 -176.4412 3.534 -60.0022 119.973 67.103 -112.9218 49.238 -132.5066 -68.1933 110.0621 168.9348 -12.8097 -49.1473 132.6029 68.295 -109.9548 -168.8396 12.9107 -60.8354 61.9243 -179.429 62.1721 -175.0683 -56.4215 177.2484 -59.9919 58.6548 179.9875 -0.2272 0.0126 179.7979 -179.9782 -0.1818 -0.0033 179.7931 -0.0154 179.9371 -179.8073 0.1452 -0.0032 179.9614 -179.8211 0.1434 0.0091 179.9999 -179.9434 0.0474 0.0003 -179.9905 -179.9644 0.0449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 174 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= 7466 LenP2D= 25478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.41D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00459 0.00589 0.00737 0.00882 0.01572 0.01606 0.01684 0.01894 0.01896 0.02156 0.02157 0.02157 0.02158 0.02172 0.02189 0.02193 0.02218 0.02608 0.03510 0.03740 0.04916 0.05395 0.05458 0.05783 0.05790 0.07606 0.09738 0.12343 0.14465 0.14788 0.15895 0.15983 0.16000 0.16000 0.16000 0.16006 0.16017 0.16115 0.16630 0.18310 0.21862 0.21997 0.22114 0.23091 0.23439 0.24047 0.24677 0.24993 0.24996 0.26520 0.28745 0.29029 0.29145 0.31406 0.33719 0.33858 0.34087 0.34203 0.34393 0.34650 0.35261 0.35267 0.35302 0.35616 0.36837 0.42257 0.43815 0.44755 0.44936 0.45054 0.46052 0.46251 0.46417 0.47306 0.47796 0.48107 0.49171 0.86415 0.89910 0.90503 RFO step: Lambda=-1.58537887D-06. 1 2 3 0.00220777 0.00000312 0.00000000 0.00000229 0.00000075 0.00000075 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 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 2.37185 2.37189 2.37247 2.66350 2.65720 1.93809 2.66267 2.65658 1.93796 2.94781 2.95090 2.92109 2.92304 2.91481 2.08638 2.08617 2.68365 2.67340 2.08832 2.08864 2.08623 2.66513 2.07179 2.67062 2.06438 2.67059 2.06995 2.66798 2.07007 2.06982 2.22738 2.03793 2.01682 2.22697 2.03819 2.01681 1.97712 1.88618 1.88662 1.86102 1.85619 1.99939 1.98428 1.87895 1.87932 1.91190 1.90808 1.89945 2.08358 2.12672 2.07287 2.09496 2.14487 2.04318 2.09595 2.14400 2.04301 1.95222 1.95187 1.91709 1.89786 1.87087 1.87037 2.10796 2.10436 2.07086 2.10202 2.10528 2.07588 2.14261 2.14288 1.99756 2.09657 2.08976 2.09685 2.10297 2.08552 2.09470 2.08397 2.09915 2.10007 -3.03577 0.12548 0.05400 -3.06794 3.12898 0.00456 0.03868 -3.08575 3.02678 -0.13694 -0.05910 3.06036 -3.12268 0.00174 -0.03622 3.08820 3.12965 1.00846 -1.03691 1.07174 -1.04945 -3.09482 -1.10132 3.06067 1.01531 -3.09748 0.04926 -1.02498 2.12175 1.11582 -2.02063 0.81541 -2.34644 -1.31555 1.80578 2.91940 -0.24245 -0.81306 2.35132 1.31539 -1.80341 -2.91681 0.24757 -1.06948 1.06414 3.13849 1.03327 -3.11630 -1.04195 3.11322 -1.03635 1.03800 -3.13766 0.00673 -0.00105 -3.13985 3.13763 -0.00513 0.00115 3.14158 0.00059 -3.14047 3.13944 -0.00162 -0.00079 3.14072 -3.14124 0.00027 -0.00021 -3.14136 3.14085 -0.00030 0.00031 3.14146 -3.14121 -0.00005 0.00011 0.00010 0.00034 0.00023 0.00016 0.00011 0.00025 0.00017 0.00012 -0.00020 -0.00014 0.00019 0.00013 0.00009 0.00008 0.00007 -0.00005 -0.00003 0.00009 0.00016 0.00014 0.00004 0.00018 0.00007 0.00018 0.00024 0.00004 0.00014 0.00008 0.00005 0.00003 0.00006 -0.00009 0.00003 0.00007 -0.00009 -0.00006 0.00009 0.00004 -0.00004 -0.00001 -0.00003 -0.00002 0.00000 -0.00004 0.00002 0.00003 0.00000 -0.00009 -0.00005 0.00014 -0.00004 0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00002 -0.00003 -0.00016 0.00003 0.00009 0.00010 -0.00004 0.00001 0.00003 -0.00003 -0.00004 0.00008 0.00004 0.00002 -0.00006 -0.00001 -0.00008 0.00009 -0.00001 -0.00004 0.00005 -0.00004 0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00007 0.00004 -0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00007 -0.00005 0.00005 0.00003 0.00001 0.00003 0.00005 0.00003 0.00005 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00003 -0.00002 -0.00003 -0.00004 0.00001 0.00000 0.00006 0.00005 0.00006 0.00007 0.00001 0.00001 -0.00006 -0.00006 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00009 0.00010 0.00014 0.00010 0.00010 0.00006 0.00009 0.00009 0.00006 0.00020 -0.00051 0.00011 0.00006 -0.00006 0.00010 0.00009 0.00011 -0.00018 0.00002 0.00009 0.00004 -0.00014 0.00017 0.00002 0.00014 0.00019 0.00002 -0.00006 0.00005 0.00002 0.00003 0.00019 -0.00017 0.00002 0.00020 -0.00017 0.00007 0.00003 -0.00020 0.00000 0.00002 0.00009 0.00004 -0.00027 -0.00060 0.00041 0.00031 0.00011 -0.00048 0.00037 0.00011 -0.00007 -0.00016 0.00022 -0.00009 -0.00017 0.00025 -0.00021 -0.00020 -0.00028 0.00005 0.00030 0.00040 -0.00003 -0.00027 0.00030 -0.00005 -0.00040 0.00046 0.00002 0.00001 -0.00001 -0.00007 -0.00006 0.00013 0.00000 -0.00011 0.00010 0.00004 0.00006 -0.00010 -0.00141 -0.00155 -0.00018 -0.00032 0.00176 0.00021 0.00053 -0.00102 0.00178 0.00153 0.00048 0.00024 -0.00175 -0.00020 -0.00046 0.00109 0.00254 0.00219 0.00252 0.00248 0.00213 0.00246 0.00247 0.00212 0.00246 0.00055 0.00088 0.00062 0.00096 0.00074 0.00107 0.00271 0.00285 0.00261 0.00275 0.00253 0.00267 -0.00296 -0.00271 -0.00298 -0.00272 -0.00292 -0.00266 0.00054 0.00030 0.00048 0.00050 0.00026 0.00045 0.00106 0.00082 0.00101 0.00014 0.00028 -0.00018 -0.00004 -0.00021 -0.00004 0.00012 0.00029 0.00011 0.00012 -0.00003 -0.00002 0.00000 0.00005 -0.00016 -0.00012 0.00001 -0.00003 0.00001 -0.00003 -0.00007 -0.00003 -0.00012 -0.00007 0.00006 0.00003 0.00019 0.00032 0.00019 0.00014 0.00037 0.00020 0.00015 -0.00073 0.00040 0.00031 0.00024 0.00022 0.00011 0.00006 -0.00022 0.00023 0.00022 0.00026 0.00028 0.00024 0.00022 0.00007 0.00023 0.00024 0.00008 0.00032 0.00012 0.00010 0.00007 0.00008 -0.00024 0.00007 0.00008 -0.00026 -0.00035 0.00084 0.00085 -0.00062 -0.00058 -0.00022 -0.00016 0.00017 0.00024 -0.00014 -0.00014 0.00004 0.00027 -0.00049 0.00023 -0.00008 0.00024 -0.00018 -0.00005 0.00024 -0.00018 0.00009 0.00004 -0.00050 0.00019 0.00012 0.00006 -0.00016 0.00031 -0.00015 -0.00006 0.00009 -0.00004 0.00009 0.00007 -0.00015 0.00012 -0.00038 0.00026 -0.00003 -0.00008 0.00011 -0.00010 0.00013 -0.00003 0.00177 0.00280 -0.00058 0.00045 -0.00184 -0.00243 0.00048 -0.00012 -0.00294 -0.00249 -0.00037 0.00008 0.00167 0.00227 -0.00087 -0.00027 0.00115 0.00131 0.00104 0.00157 0.00173 0.00146 0.00078 0.00094 0.00068 -0.00149 -0.00150 -0.00106 -0.00107 -0.00196 -0.00197 -0.00309 -0.00415 -0.00279 -0.00385 -0.00154 -0.00260 0.00447 0.00401 0.00419 0.00374 0.00292 0.00247 -0.00103 -0.00068 -0.00091 -0.00102 -0.00067 -0.00090 -0.00113 -0.00079 -0.00101 -0.00009 -0.00018 -0.00008 -0.00017 -0.00003 0.00018 -0.00004 0.00017 0.00011 0.00006 0.00019 0.00015 0.00014 0.00013 -0.00006 -0.00008 -0.00001 -0.00006 0.00004 -0.00001 -0.00012 -0.00007 -0.00010 -0.00005 0.00015 0.00013 0.00032 0.00042 0.00028 0.00019 0.00046 0.00029 0.00021 -0.00053 -0.00011 0.00042 0.00030 0.00016 0.00021 0.00015 -0.00010 0.00006 0.00024 0.00035 0.00032 0.00010 0.00039 0.00009 0.00037 0.00043 0.00010 0.00026 0.00017 0.00011 0.00010 0.00027 -0.00041 0.00009 0.00028 -0.00043 -0.00027 0.00087 0.00065 -0.00062 -0.00056 -0.00012 -0.00013 -0.00010 -0.00036 0.00027 0.00017 0.00015 -0.00022 -0.00012 0.00034 -0.00014 0.00008 0.00005 -0.00014 0.00007 0.00007 -0.00012 -0.00016 -0.00078 0.00024 0.00042 0.00046 -0.00019 0.00005 0.00015 -0.00011 -0.00031 0.00042 0.00011 0.00008 -0.00016 0.00005 -0.00044 0.00039 -0.00003 -0.00019 0.00021 -0.00006 0.00019 -0.00013 0.00035 0.00125 -0.00076 0.00013 -0.00008 -0.00222 0.00101 -0.00114 -0.00116 -0.00097 0.00012 0.00032 -0.00008 0.00206 -0.00133 0.00081 0.00368 0.00350 0.00356 0.00405 0.00386 0.00393 0.00325 0.00307 0.00313 -0.00094 -0.00062 -0.00044 -0.00012 -0.00122 -0.00090 -0.00038 -0.00130 -0.00018 -0.00111 0.00100 0.00007 0.00150 0.00130 0.00122 0.00101 0.00001 -0.00020 -0.00049 -0.00039 -0.00043 -0.00052 -0.00041 -0.00045 -0.00007 0.00004 -0.00001 0.00005 0.00011 -0.00026 -0.00021 -0.00024 0.00014 0.00008 0.00046 0.00022 0.00018 0.00017 0.00012 0.00015 0.00017 -0.00023 -0.00020 0.00000 -0.00009 0.00005 -0.00005 -0.00019 -0.00009 -0.00022 -0.00012 2.37201 2.37203 2.37279 2.66392 2.65748 1.93828 2.66312 2.65688 1.93817 2.94728 2.95079 2.92151 2.92334 2.91497 2.08659 2.08632 2.68355 2.67346 2.08856 2.08899 2.08655 2.66523 2.07218 2.67071 2.06475 2.67101 2.07005 2.66824 2.07025 2.06993 2.22748 2.03820 2.01641 2.22706 2.03847 2.01639 1.97685 1.88705 1.88726 1.86040 1.85564 1.99926 1.98415 1.87885 1.87896 1.91216 1.90825 1.89960 2.08336 2.12660 2.07321 2.09482 2.14495 2.04322 2.09581 2.14407 2.04308 1.95210 1.95171 1.91631 1.89809 1.87129 1.87082 2.10777 2.10441 2.07101 2.10191 2.10497 2.07631 2.14272 2.14296 1.99740 2.09663 2.08932 2.09724 2.10294 2.08533 2.09491 2.08391 2.09933 2.09994 -3.03541 0.12673 0.05324 -3.06781 3.12890 0.00233 0.03969 -3.08688 3.02561 -0.13791 -0.05898 3.06068 -3.12276 0.00380 -0.03755 3.08902 3.13334 1.01196 -1.03334 1.07579 -1.04559 -3.09089 -1.09807 3.06374 1.01844 -3.09842 0.04863 -1.02542 2.12164 1.11460 -2.02153 0.81503 -2.34774 -1.31573 1.80467 2.92039 -0.24238 -0.81156 2.35262 1.31661 -1.80240 -2.91680 0.24738 -1.06997 1.06375 3.13806 1.03275 -3.11671 -1.04240 3.11315 -1.03632 1.03800 -3.13761 0.00684 -0.00132 -3.14005 3.13739 -0.00499 0.00123 -3.14115 0.00081 -3.14029 3.13960 -0.00150 -0.00064 3.14090 -3.14147 0.00007 -0.00020 -3.14145 3.14090 -0.00035 0.00012 3.14137 -3.14142 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000336 0.000076 0.009819 0.002208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.908906e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 11 12 12 13 13 15 15 16 16 17 9 10 14 9 14 23 10 14 24 7 8 9 10 11 18 19 12 13 20 21 22 15 25 16 26 17 27 17 28 29 1.2551 1.2552 1.2555 1.4095 1.4061 1.0256 1.409 1.4058 1.0255 1.5599 1.5616 1.5458 1.5468 1.5425 1.1041 1.104 1.4201 1.4147 1.1051 1.1053 1.104 1.4103 1.0963 1.4132 1.0924 1.4132 1.0954 1.4118 1.0954 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 9 9 14 10 10 14 7 7 7 8 8 9 6 6 6 11 11 18 6 6 12 1 1 4 2 2 5 7 7 7 20 20 21 8 8 15 8 8 16 3 3 4 12 12 17 13 13 17 15 15 16 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 23 23 14 24 24 8 9 10 9 10 10 11 18 19 18 19 19 12 13 13 4 6 6 5 6 6 20 21 22 21 22 22 15 25 25 16 26 26 4 5 5 17 27 27 17 28 28 16 29 29 127.6193 116.765 115.5554 127.5958 116.7796 115.5548 113.2807 108.0704 108.0952 106.6285 106.3521 114.5563 113.6907 107.6559 107.6772 109.5436 109.325 108.8306 119.3803 121.8521 118.7669 120.0326 122.8918 117.0655 120.0891 122.8423 117.0557 111.8539 111.8339 109.8409 108.7391 107.1932 107.1642 120.7771 120.5712 118.6515 120.4371 120.6235 118.9394 122.7625 122.7781 114.4517 120.1249 119.7345 120.1406 120.4911 119.4912 120.0176 119.4028 120.2722 120.325 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 14 14 23 23 9 9 23 23 14 14 24 24 10 10 24 24 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 18 18 18 19 19 19 6 6 13 13 6 6 12 12 8 8 25 25 8 8 26 26 12 12 27 27 13 13 28 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 9 9 9 9 14 14 14 14 10 10 10 10 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 18 19 11 18 19 11 18 19 12 13 12 13 12 13 1 4 1 4 1 4 2 5 2 5 2 5 20 21 22 20 21 22 20 21 22 15 25 15 25 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 -173.9366 7.1893 3.0942 -175.7799 179.2775 0.2611 2.216 -176.8003 173.4216 -7.8461 -3.3863 175.3459 -178.9165 0.0997 -2.0751 176.941 179.316 57.7804 -59.4103 61.4062 -60.1293 -177.32 -63.1009 175.3635 58.1728 -177.4726 2.8221 -58.7272 121.5676 63.9318 -115.7735 46.7197 -134.441 -75.3757 103.4636 167.2692 -13.8916 -46.585 134.7206 75.3665 -103.3279 -167.1207 14.1849 -61.2767 60.9705 179.8224 59.2018 -178.551 -59.6991 178.3742 -59.3787 59.4733 -179.7748 0.3855 -0.0604 -179.9001 179.7729 -0.2938 0.0659 -180.0008 0.0338 -179.9355 179.8766 -0.0928 -0.0454 179.9501 -179.9798 0.0157 -0.0119 -179.9866 179.9574 -0.0174 0.0176 179.9924 -179.9778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:11,7,17,15,16,12,13,8,9,10,14,6,4,5,1,2,3/E:(4,5)(6,7)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:29O1O1O1NNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s8;s3s4s5;s12;s13;s15s16;s7;s7;s11;s11;s11;s4;s5;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.793666 0.000000 4.581117 4.581238 0.000000 2.287387 4.057608 2.294835 0.000000 4.057682 2.287440 2.295001 2.343140 0.000000 2.422749 2.422616 4.148790 2.474158 2.473861 0.000000 2.865621 2.864931 5.322974 3.589429 3.589888 1.535153 0.000000 3.022420 3.023273 5.027826 3.414633 3.413623 1.502883 2.469727 0.000000 1.232747 3.737312 3.593509 1.383339 2.828081 1.531458 2.468456 2.466398 0.000000 3.737265 1.232934 3.593473 2.827958 1.383179 1.531218 2.468398 2.466389 2.596641 0.000000 3.366965 3.317882 5.187695 3.723116 3.703364 2.514245 1.513582 3.822150 2.955750 2.926279 0.000000 3.600617 3.700320 4.802879 3.524743 3.572591 2.500076 3.778104 1.389255 2.999659 3.063839 5.001230 0.000000 3.769142 3.674122 6.385660 4.676815 4.638615 2.500252 2.695296 1.389289 3.535750 3.480754 4.206425 2.416129 0.000000 3.589712 3.589902 1.232301 1.386153 1.386428 2.917734 4.114573 3.870327 2.484641 2.484664 4.120641 3.836375 5.202542 0.000000 4.685008 4.762903 6.042250 4.849569 4.884072 3.781840 4.868669 2.406126 4.292054 4.337390 6.217717 1.394826 2.789860 5.164687 0.000000 4.815628 4.742681 7.363202 5.741609 5.710293 3.781952 4.085957 2.406093 4.682368 4.641318 5.598439 2.789697 1.394899 6.246753 2.415940 0.000000 5.202049 5.204391 7.216757 5.812757 5.811658 4.281165 4.991449 2.778282 4.988403 4.988988 6.467238 2.415811 2.416116 6.230951 1.394675 1.394966 0.000000 2.600146 3.913458 6.010996 4.009203 4.501102 2.201598 1.098638 2.759107 2.701503 3.454525 2.114644 4.066722 2.670894 4.811965 5.006078 3.956841 4.961871 0.000000 3.911609 2.605067 6.015420 4.502618 4.014545 2.201220 1.098639 2.753921 3.454307 2.705929 2.092917 4.095159 2.611836 4.815902 5.026818 3.914248 4.954286 1.780367 0.000000 2.876382 4.034660 4.808336 3.244007 3.801495 2.799558 2.180697 4.183450 2.630973 3.356007 1.094293 5.219257 4.744058 3.840076 6.493465 6.118077 6.874581 2.492763 3.037821 0.000000 4.107281 2.806849 4.853733 3.865505 3.249929 2.811347 2.183232 4.178289 3.415927 2.608204 1.094036 5.242993 4.698246 3.882814 6.504841 6.074420 6.856954 3.054753 2.456183 1.773444 0.000000 4.119133 4.091763 6.246907 4.769990 4.760364 3.463231 2.144701 4.610161 3.926119 3.911345 1.096049 5.884257 4.717956 5.206554 7.012475 6.067178 7.090013 2.411501 2.400786 1.758538 1.757535 0.000000 2.486556 5.070845 2.496943 1.016339 3.252672 3.391757 4.396422 4.226157 2.046702 3.842893 4.426897 4.214754 5.447899 2.048733 5.442182 6.444477 6.441990 4.653512 5.380000 3.750208 4.647605 5.408529 0.000000 5.070836 2.486523 2.497093 3.252506 1.016213 3.391305 4.396844 4.224896 3.842894 2.046460 4.397550 4.284570 5.390941 2.048904 5.495992 6.396156 6.440633 5.378862 4.659856 4.570504 3.738984 5.393302 4.074242 0.000000 3.652686 3.821097 3.907789 2.961224 3.060773 2.729437 4.209923 2.166956 2.883126 2.998163 5.196912 1.085768 3.408789 3.096688 2.139560 3.875251 3.390587 4.612702 4.660544 5.267475 5.318716 6.186548 3.585927 3.728824 0.000000 3.995046 3.833547 6.913887 5.127368 5.066233 2.795991 2.351757 2.203668 3.878189 3.788725 3.803473 3.429281 1.082296 5.691370 3.868837 2.092806 3.358336 2.171130 2.049193 4.462117 4.386840 4.084664 5.903334 5.810852 4.352453 0.000000 5.401736 5.519744 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188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13249 0.85916 0.97560 0.84644 1.16908 1.11629 1.10612 0.38231 0.36443 0.22323 1.13249 0.85916 0.97532 0.84735 1.16847 1.10553 1.11761 0.38245 0.35392 0.23576 1.13249 0.85920 0.97563 0.83825 1.04064 1.03881 1.31606 0.27487 0.29382 0.43632 1.15913 0.83103 0.83344 0.70485 1.06803 1.08836 0.99598 0.24175 0.28474 0.15400 1.15913 0.83103 0.83351 0.70444 1.06798 1.08579 0.99867 0.24128 0.27212 0.16562 1.17421 0.81371 0.72575 0.58323 0.89552 0.91370 0.84871 0.03160 0.07192 -0.01516 1.17421 0.81417 0.72162 0.66217 0.90441 0.82949 0.95595 0.11881 0.09872 0.20139 1.17431 0.81376 0.75497 0.37134 0.88759 0.93551 0.80001 -0.22300 -0.21453 0.20417 1.17449 0.81390 0.78955 0.25687 0.80277 0.78375 0.91568 0.11588 0.11402 0.09614 1.17449 0.81391 0.78963 0.25711 0.80195 0.78312 0.91690 0.11299 0.10301 0.10220 1.17416 0.81425 0.72003 0.71260 0.88579 0.92374 0.93137 0.15604 0.21665 0.22074 1.17431 0.81398 0.75128 0.52568 0.94329 0.93219 0.77564 0.14373 0.07735 0.23439 1.17432 0.81395 0.75268 0.54608 0.92529 0.95943 0.76178 -0.01654 0.20568 0.23716 1.17438 0.81442 0.79604 0.10033 0.84297 0.83278 0.86432 0.10454 0.10898 0.21233 1.17437 0.81408 0.75535 0.52308 0.92341 0.94935 0.75394 -0.02596 0.15186 0.23748 1.17437 0.81403 0.75448 0.53178 0.94254 0.93274 0.75076 0.12574 0.01070 0.23933 1.17438 0.81411 0.75686 0.52499 0.94422 0.92634 0.75399 0.10881 -0.00250 0.23565 0.51291 0.22946 0.51376 0.23855 0.51712 0.25002 0.51678 0.24684 0.51411 0.25596 0.48391 0.15020 0.48403 0.15069 0.52216 0.24438 0.52278 0.21714 0.52015 0.24576 0.52068 0.24440 0.52005 0.24296 -1.1288 -0.1804 0.0173 1.1433 -95.2779 -94.3888 -110.6640 -5.3196 -0.4118 0.1583 4.8323 5.7214 -10.5537 -5.3196 -0.4118 0.1583 -76.4337 -1.1250 3.6707 -33.1508 -21.4554 0.0158 25.3514 27.7169 -2.9680 -1.4111 -2616.3857 -1166.2848 -810.0398 -107.9506 -10.0394 -42.1430 -2.5405 7.0066 3.0382 -685.3317 -540.3511 -326.7977 -7.4663 -4.9000 47.2247 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 0 220.13999999999993 AuxInfo=1/0/N:11,7,17,15,16,12,13,8,9,10,14,6,4,5,1,2,3/E:(4,5)(6,7)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:29O1O1O1NNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s8;s3s4s5;s12;s13;s15s16;s7;s7;s11;s11;s11;s4;s5;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.859327 0.000000 4.643990 4.643736 0.000000 2.309272 4.100910 2.337522 0.000000 4.102078 2.309556 2.337404 2.364302 0.000000 2.464138 2.464518 4.241227 2.521640 2.522034 0.000000 2.918525 2.918282 5.455410 3.676271 3.678633 1.559915 0.000000 3.115249 3.110065 5.034822 3.409726 3.404344 1.561550 2.607158 0.000000 1.255130 3.770393 3.660091 1.409463 2.853063 1.545774 2.513691 2.491856 0.000000 3.771061 1.255151 3.659336 2.852159 1.409023 1.546806 2.514918 2.488195 2.601802 0.000000 3.401863 3.430558 5.412888 3.877994 3.895398 2.597312 1.542453 3.990838 3.039547 3.058411 0.000000 3.707792 3.774258 4.690863 3.451694 3.481121 2.575100 3.923264 1.420129 3.019189 3.062090 5.166837 0.000000 3.911727 3.829356 6.441004 4.726809 4.691258 2.602204 2.934503 1.414702 3.614741 3.567271 4.474277 2.439642 0.000000 3.635213 3.634566 1.255455 1.406128 1.405802 2.986752 4.223613 3.866051 2.526522 2.525580 4.320864 3.731402 5.254686 0.000000 4.824122 4.869037 5.883780 4.772560 4.788643 3.882413 5.066708 2.460792 4.331743 4.357616 6.428503 1.410326 2.822758 5.041189 0.000000 4.982026 4.911443 7.355225 5.762100 5.728639 3.899567 4.346158 2.454436 4.765445 4.725795 5.886915 2.814190 1.413229 6.252907 2.439169 0.000000 5.374206 5.358807 7.125722 5.788905 5.776631 4.407543 5.242859 2.846280 5.063355 5.053932 6.737662 2.446795 2.452608 6.172383 1.413214 1.411833 0.000000 2.632544 3.945174 6.116858 4.066241 4.555316 2.167260 1.104067 2.804481 2.713568 3.463210 2.176578 4.139789 2.818192 4.890041 5.136151 4.144966 5.144024 0.000000 3.953498 2.610571 6.101921 4.547412 4.050436 2.167458 1.103953 2.817805 3.463039 2.698208 2.173677 4.173428 2.804215 4.876590 5.168580 4.142139 5.161692 1.795686 0.000000 2.880096 4.160910 5.080480 3.433634 4.027458 2.888545 2.206670 4.334655 2.726269 3.502970 1.105090 5.368718 4.975883 4.083004 6.675839 6.364893 7.107104 2.537473 3.106735 0.000000 4.121324 2.923286 5.059436 3.989202 3.442448 2.885941 2.206549 4.339921 3.470850 2.745481 1.105259 5.390619 4.965258 4.063687 6.696620 6.359959 7.116107 3.108877 2.534974 1.796553 0.000000 4.180252 4.198396 6.492365 4.943404 4.956039 3.543613 2.180336 4.783835 4.027263 4.039009 1.103984 6.061425 5.002635 5.420133 7.244168 6.385440 7.388186 2.509721 2.504868 1.777992 1.777797 0.000000 2.505919 5.122372 2.531605 1.025593 3.281053 3.446192 4.489628 4.226031 2.083355 3.876238 4.577707 4.142201 5.495385 2.067183 5.351517 6.455746 6.402724 4.724505 5.438048 3.932627 4.764051 5.587012 0.000000 5.123839 2.506846 2.531485 3.281091 1.025523 3.446546 4.493392 4.217563 3.877246 2.083062 4.604435 4.183280 5.441331 2.066830 5.374690 6.402579 6.381850 5.445259 4.706387 4.814145 3.955613 5.607620 4.108470 0.000000 3.720875 3.851451 3.725859 2.831017 2.908618 2.775324 4.301461 2.191461 2.868055 2.957796 5.304037 1.096346 3.440648 2.916850 2.161885 3.910342 3.430634 4.646111 4.689819 5.367222 5.400839 6.304606 3.462997 3.571398 0.000000 4.079454 3.948068 6.979038 5.163797 5.112708 2.821827 2.531096 2.183862 3.911667 3.839308 4.029528 3.438147 1.092421 5.742772 3.914982 2.164412 3.433111 2.275026 2.222212 4.646111 4.618767 4.342570 5.942630 5.864870 4.357927 0.000000 5.531647 5.608807 6.011752 5.211329 5.244543 4.747611 6.044786 3.449399 5.020479 5.064955 7.336024 2.172847 3.918099 5.363259 1.095368 3.434623 2.179810 6.147487 6.187755 7.514309 7.542808 8.207145 5.677680 5.728635 2.479310 5.010348 0.000000 5.776580 5.675059 8.416986 6.762736 6.717269 4.773580 4.947010 3.442015 5.678288 5.623095 6.477339 3.909605 2.172883 7.290257 3.434080 1.095434 2.177302 4.628245 4.612960 7.018684 7.005940 6.821453 7.447681 7.374705 5.005776 2.481107 4.343639 0.000000 6.370085 6.353379 8.055659 6.801311 6.788025 5.502826 6.305657 3.941581 6.118258 6.108206 7.813337 3.440431 3.445625 7.164917 2.181164 2.180485 1.095302 6.158400 6.176626 8.187250 8.197093 8.431598 7.363675 7.340640 4.333124 4.335342 2.515376 2.512867 0.000000 0.6773645 0.3946560 0.3448234 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= 191 191 191 191 191 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 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= 7445 LenP2D= 25261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.45D-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= 191 191 191 191 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.224476328037 -797.826510386484 0.397965941553 -798.539694917058 -0.713184530574 -798.673073626369 -0.133378709311 -798.681016026784 -0.007942400415 -798.682597873032 -0.001581846248 -798.682834963700 -0.000237090668 -798.682865641700 -0.000030678000 -798.682869559206 -0.000003917506 -798.682963664596 -0.000094105390 -798.682963341629 0.000000322967 -798.682964061939 -0.000000720310 -798.682964135762 -0.000000073823 -798.682964193956 -0.000000058194 -798.682964197024 -0.000000003067 -798.682964197066 -0.000000000043 -798.682964197095 -0.000000000028 -798.682964197118 -0.000000000023 -798.682964197 18 7.960856657291e+02 -4.329426219952e+03 1.501993320156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739642. IVT= 134232 IEndB= 134232 NGot= 4160749568 MDV= 3981717267 LenX= 3981717267 LenY= 3981679190 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. -4.44100369e-01 -7.09882125e-02 6.81945943e-03 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006043506 -0.008580094 -0.031596098 -0.006261692 -0.011159392 0.030558871 0.027174025 0.024463418 0.001086851 0.001836501 0.001984851 -0.009241551 0.001737087 0.001142644 0.009021677 0.003612727 -0.017542879 -0.001230378 0.012783869 -0.018186731 0.001564350 0.006870182 -0.003996941 -0.000043990 -0.005670863 0.000759887 0.024620754 -0.005775710 0.003498726 -0.023913812 0.011291802 -0.010918373 -0.002356295 -0.003414189 0.013757893 0.000556396 -0.021486617 -0.006768283 0.000500725 -0.007833622 -0.007759552 -0.000061033 -0.000239027 0.011908608 -0.000090833 -0.008224705 -0.000627793 0.000240141 -0.013188432 0.004633120 0.000265444 -0.004270397 0.006513082 -0.002924651 -0.005137210 0.006682213 0.003049918 0.004624241 0.001721465 -0.006083056 0.003626243 0.001568853 0.006422800 0.001234624 -0.006039932 -0.000377835 0.004787611 0.004372016 -0.005532180 0.004742058 0.003966375 0.005956788 0.006985048 0.003314547 -0.000418958 0.007967422 -0.003950936 -0.000098476 -0.000852942 0.006457780 -0.000114438 -0.004785164 -0.004063733 0.000162083 -0.006089366 0.002849166 0.000076787 0.031596098 0.009629774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -798.699223554093 -798.699423857692 -0.000200303599 -798.699421471992 0.000002385701 -798.699425044754 -0.000003572762 -798.699604377033 -0.000179332279 -798.699604075641 0.000000301392 -798.699604656277 -0.000000580637 -798.699604727547 -0.000000071269 -798.699604780391 -0.000000052844 -798.699604782403 -0.000000002013 -798.699604782485 -0.000000000081 -798.699604782555 -0.000000000071 -798.699604782548 0.000000000007 -798.699604783 13 7.949543304821e+02 -4.286566179595e+03 1.481276001301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739642. IVT= 134232 IEndB= 134232 NGot= 4160749568 MDV= 3981717267 LenX= 3981717267 LenY= 3981679190 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 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 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2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13254 0.85912 0.97789 0.85668 1.14822 1.13670 1.08680 0.38895 0.37524 0.22846 1.13254 0.85912 0.97781 0.85694 1.14554 1.12699 1.09916 0.38782 0.36602 0.24039 1.13254 0.85915 0.97858 0.84890 1.03244 1.03091 1.31040 0.29367 0.29022 0.43876 1.15918 0.83103 0.83142 0.72570 1.07159 1.06590 0.98667 0.28536 0.25863 0.16477 1.15918 0.83103 0.83155 0.72448 1.07217 1.06319 0.98933 0.28473 0.24686 0.17460 1.17431 0.81376 0.72193 0.62449 0.87009 0.90402 0.83409 0.04794 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0.47973 0.15460 0.51761 0.25554 0.51829 0.22936 0.51548 0.25381 0.51555 0.25409 0.51529 0.25052 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.190600 -0.192315 -0.215591 -0.380255 -0.377121 -0.056127 -0.433955 0.472770 0.159535 0.163697 -0.731837 -0.345147 -0.389152 0.157655 -0.246745 -0.239205 -0.235775 0.242021 0.239668 0.233086 0.230828 0.228680 0.365751 0.365669 0.226851 0.252349 0.230707 0.230359 0.234197 0.00000 -5.73035188e-01 -7.03133827e-02 1.64884153e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4565 -0.1787 0.0042 1.4674 -94.3021 -95.3701 -111.5712 -6.1805 -0.4044 0.1977 6.1124 5.0443 -11.1567 -6.1805 -0.4044 0.1977 -73.3517 -5.8741 2.8650 -33.8031 -20.2320 -0.3706 24.2585 30.3879 -3.1685 -1.3719 -2569.7838 -1296.6107 -829.5351 -87.1957 -8.1147 -43.7889 -8.1664 9.3610 -3.0448 -707.8070 -553.1407 -352.2787 -8.3162 -5.0465 59.4577 0 -798.6996048 5.321E-9 9.809E-5 4.5444125,3.7503258,-8.2947384,-4.5950532,-0.3006359,0.14696 C01 [X(C12H12N2O3)] -0.5730352 -0.0703134 0.0016488 @ -0.000029221 -0.000007628 -0.000114805 -0.000011276 -0.000027544 0.000094534 0.000178678 0.000292829 0.000016062 -0.000140129 0.000062036 -0.000056531 -0.000139430 0.000073599 0.000065821 -0.000059002 -0.000440589 0.000030015 -0.000116913 0.000141724 0.000002214 -0.000044926 0.000018491 -0.000020302 -0.000101120 0.000007872 -0.000034084 -0.000099441 -0.000058485 -0.000026140 0.000166722 0.000022103 -0.000021682 0.000020752 -0.000105401 0.000035380 0.000026565 0.000067627 -0.000028681 0.000190897 -0.000215166 -0.000022238 0.000059520 0.000061194 0.000005726 -0.000002524 0.000011654 0.000009697 -0.000139724 0.000008023 0.000008091 -0.000032592 -0.000003525 -0.000086014 -0.000073516 0.000029849 0.000050251 0.000021403 0.000062734 -0.000085988 0.000059048 0.000080650 0.000130671 -0.000139176 -0.000131110 -0.000013094 0.000092387 0.000088446 -0.000047119 0.000106878 0.000079045 0.000059063 0.000149789 0.000095212 0.000006149 0.000069462 -0.000178635 0.000022719 0.000080370 0.000049081 0.000000674 -0.000037593 -0.000075898 0.000011154 -0.000055886 -0.000008190 0.000008457 220.13999999999993 AuxInfo=1/0/N:11,7,17,15,16,12,13,8,9,10,14,6,4,5,1,2,3/E:(4,5)(6,7)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:29O1O1O1NNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s8;s3s4s5;s12;s13;s15s16;s7;s7;s11;s11;s11;s4;s5;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000004763 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:11,7,17,15,16,12,13,8,9,10,14,6,4,5,1,2,3/E:(4,5)(6,7)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:29O1O1O1NNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s8;s3s4s5;s12;s13;s15s16;s7;s7;s11;s11;s11;s4;s5;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21942.inp" -scrdir="/scratch/" chk=000004763-Freq.chk nprocshared=8 mem=31GB #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 000004763 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 16 16 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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| 0.000335 0.000103 0.119517 0.031916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.910771e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.6362366748 194 456 194 61 61 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 0 220.13999999999993 AuxInfo=1/0/N:11,7,17,15,16,12,13,8,9,10,14,6,4,5,1,2,3/E:(4,5)(6,7)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:29O1O1O1NNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s8;s3s4s5;s12;s13;s15s16;s7;s7;s11;s11;s11;s4;s5;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.859327 0.000000 4.643989 4.643737 0.000000 2.309273 4.100910 2.337522 0.000000 4.102078 2.309556 2.337404 2.364303 0.000000 2.464138 2.464518 4.241227 2.521640 2.522035 0.000000 2.918525 2.918282 5.455410 3.676271 3.678633 1.559915 0.000000 3.115249 3.110066 5.034823 3.409726 3.404345 1.561550 2.607158 0.000000 1.255130 3.770394 3.660091 1.409463 2.853063 1.545774 2.513691 2.491855 0.000000 3.771061 1.255152 3.659336 2.852159 1.409023 1.546806 2.514918 2.488195 2.601802 0.000000 3.401864 3.430558 5.412888 3.877994 3.895399 2.597313 1.542453 3.990838 3.039548 3.058412 0.000000 3.707792 3.774258 4.690863 3.451694 3.481121 2.575099 3.923264 1.420129 3.019188 3.062088 5.166837 0.000000 3.911727 3.829356 6.441004 4.726809 4.691258 2.602203 2.934503 1.414701 3.614740 3.567271 4.474277 2.439642 0.000000 3.635213 3.634567 1.255455 1.406128 1.405803 2.986752 4.223613 3.866051 2.526522 2.525580 4.320864 3.731402 5.254686 0.000000 4.824122 4.869038 5.883781 4.772560 4.788643 3.882412 5.066708 2.460793 4.331743 4.357615 6.428503 1.410327 2.822758 5.041189 0.000000 4.982025 4.911443 7.355225 5.762100 5.728639 3.899566 4.346158 2.454436 4.765445 4.725794 5.886915 2.814190 1.413229 6.252907 2.439169 0.000000 5.374206 5.358807 7.125722 5.788905 5.776631 4.407542 5.242858 2.846280 5.063354 5.053932 6.737661 2.446795 2.452607 6.172383 1.413215 1.411833 0.000000 2.632544 3.945175 6.116858 4.066241 4.555317 2.167260 1.104068 2.804481 2.713568 3.463210 2.176579 4.139789 2.818191 4.890042 5.136150 4.144965 5.144023 0.000000 3.953498 2.610571 6.101921 4.547413 4.050437 2.167458 1.103953 2.817805 3.463039 2.698208 2.173677 4.173427 2.804215 4.876591 5.168580 4.142139 5.161691 1.795686 0.000000 2.880096 4.160909 5.080479 3.433634 4.027458 2.888545 2.206669 4.334654 2.726269 3.502970 1.105090 5.368717 4.975883 4.083004 6.675839 6.364893 7.107103 2.537473 3.106735 0.000000 4.121324 2.923286 5.059436 3.989201 3.442448 2.885942 2.206548 4.339921 3.470850 2.745482 1.105259 5.390618 4.965258 4.063688 6.696619 6.359958 7.116106 3.108878 2.534974 1.796552 0.000000 4.180252 4.198396 6.492365 4.943405 4.956039 3.543613 2.180335 4.783834 4.027263 4.039009 1.103984 6.061424 5.002635 5.420133 7.244167 6.385440 7.388185 2.509722 2.504868 1.777993 1.777797 0.000000 2.505919 5.122372 2.531604 1.025592 3.281053 3.446192 4.489627 4.226031 2.083355 3.876238 4.577707 4.142201 5.495384 2.067182 5.351517 6.455746 6.402724 4.724504 5.438047 3.932626 4.764050 5.587012 0.000000 5.123839 2.506846 2.531486 3.281091 1.025522 3.446546 4.493392 4.217563 3.877246 2.083062 4.604435 4.183280 5.441331 2.066831 5.374689 6.402579 6.381850 5.445258 4.706387 4.814144 3.955613 5.607620 4.108470 0.000000 3.720875 3.851451 3.725859 2.831016 2.908618 2.775323 4.301460 2.191461 2.868054 2.957795 5.304037 1.096346 3.440647 2.916849 2.161885 3.910342 3.430634 4.646110 4.689819 5.367221 5.400838 6.304605 3.462996 3.571398 0.000000 4.079454 3.948068 6.979038 5.163797 5.112708 2.821827 2.531096 2.183861 3.911666 3.839308 4.029528 3.438146 1.092421 5.742772 3.914982 2.164411 3.433110 2.275026 2.222211 4.646111 4.618767 4.342570 5.942629 5.864869 4.357926 0.000000 5.531647 5.608807 6.011752 5.211329 5.244543 4.747610 6.044786 3.449399 5.020478 5.064954 7.336024 2.172847 3.918099 5.363259 1.095368 3.434623 2.179810 6.147486 6.187755 7.514309 7.542808 8.207145 5.677679 5.728635 2.479311 5.010348 0.000000 5.776580 5.675059 8.416986 6.762736 6.717269 4.773579 4.947010 3.442014 5.678287 5.623095 6.477339 3.909604 2.172883 7.290257 3.434080 1.095434 2.177302 4.628245 4.612960 7.018684 7.005940 6.821453 7.447680 7.374704 5.005776 2.481107 4.343638 0.000000 6.370085 6.353380 8.055659 6.801311 6.788025 5.502826 6.305657 3.941581 6.118258 6.108206 7.813337 3.440432 3.445626 7.164918 2.181165 2.180485 1.095303 6.158400 6.176626 8.187251 8.197093 8.431598 7.363675 7.340641 4.333125 4.335342 2.515376 2.512867 0.000000 C12H12N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:11,7,17,15,16,12,13,8,9,10,14,6,4,5,1,2,3/E:(4,5)(6,7)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:29O1O1O1NNCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s8;s3s4s5;s12;s13;s15s16;s7;s7;s11;s11;s11;s4;s5;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6773645 0.3946560 0.3448234 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= 7445 LenP2D= 25261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.45D-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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.244362720763 -797.708540987210 0.535821733553 -798.375738109706 -0.667197122495 -798.695517510773 -0.319779401067 -798.696820486169 -0.001302975396 -798.699084352483 -0.002263866314 -798.699294623336 -0.000210270853 -798.699388819884 -0.000094196548 -798.699402725679 -0.000013905795 -798.699404789320 -0.000002063641 -798.699578719035 -0.000173929715 -798.699578947011 -0.000000227976 -798.699578873055 0.000000073956 -798.699579063706 -0.000000190651 -798.699579085964 -0.000000022258 -798.699579086589 -0.000000000625 -798.699579086776 -0.000000000187 -798.699579086746 0.000000000030 -798.699579086768 -0.000000000022 -798.699579087 19 7.949544188011e+02 -4.286566392150e+03 1.481276157588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739962. IVT= 134552 IEndB= 134552 NGot= 4160749568 MDV= 3981716947 LenX= 3981716947 LenY= 3981678870 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= 4160749080 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614085. 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= 9.01D-15 1.11D-09 XBig12= 2.93D+02 7.87D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 9.86D+01 2.24D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 4.07D-01 1.27D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 4.32D-04 4.38D-03. 69 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 1.74D-07 6.95D-05. 14 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 9.98D-12 3.30D-07. 3 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 1.59D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.915 -12.310 151.799 0.301 -0.827 110.087 305.554 -57.685 309.012 0.861 -3.006 219.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1405.900S 2017-04-14T17:47:20.000+02:00 -18.78187 -18.77810 -18.77804 -14.07839 -14.07831 -10.07808 -10.04677 -10.04675 -9.96848 -9.94308 -9.92295 -9.92111 -9.92068 -9.92034 -9.91995 -9.91647 -9.89626 -1.01954 -0.99138 -0.98980 -0.90438 -0.86800 -0.80275 -0.76335 -0.69739 -0.68959 -0.66826 -0.63953 -0.61820 -0.59314 -0.56561 -0.55265 -0.53415 -0.52201 -0.48896 -0.47158 -0.45215 -0.42962 -0.42204 -0.41303 -0.41212 -0.40485 -0.39495 -0.39357 -0.38852 -0.38164 -0.36758 -0.35365 -0.33901 -0.33644 -0.32749 -0.31551 -0.31338 -0.30528 -0.27639 -0.27161 -0.27086 -0.25508 -0.24334 -0.24091 -0.22601 -0.10271 -0.07407 -0.05489 -0.03942 -0.01318 0.03801 0.05687 0.07036 0.07420 0.08511 0.09770 0.11006 0.11619 0.12099 0.12521 0.13151 0.13713 0.13872 0.14186 0.14420 0.16009 0.16628 0.16757 0.17169 0.19207 0.19912 0.20366 0.22601 0.23322 0.24074 0.24496 0.25484 0.25619 0.26651 0.27211 0.28589 0.29479 0.30273 0.31062 0.31540 0.32098 0.33573 0.33758 0.34619 0.35963 0.36245 0.38649 0.38670 0.39012 0.40259 0.40684 0.41229 0.42036 0.42376 0.42710 0.44643 0.44798 0.46630 0.47044 0.48822 0.49169 0.50371 0.51429 0.52687 0.54082 0.55642 0.55973 0.56791 0.56982 0.60250 0.61450 0.63324 0.64577 0.65495 0.68543 0.68819 0.71362 0.73790 0.75723 0.77516 0.78888 0.79276 0.81581 0.82921 0.83997 0.85066 0.86544 0.88145 0.89110 0.90073 0.93131 0.94213 0.95466 0.96001 0.98826 0.99788 1.04384 1.06379 1.07891 1.10229 1.11063 1.15242 1.15759 1.17757 1.18572 1.19373 1.24859 1.30269 1.33625 1.39249 1.44163 1.46147 1.49899 1.61328 1.71363 1.73851 22.27799 22.33587 22.45770 22.47462 22.54235 22.56537 22.57233 22.64070 22.64291 22.67484 22.70106 22.77215 31.44547 31.44768 41.49818 41.53072 41.55166 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.190644 -0.192358 -0.215601 -0.380338 -0.377183 -0.056424 -0.433738 0.472771 0.159725 0.163853 -0.731892 -0.345105 -0.389079 0.157698 -0.246753 -0.239196 -0.235785 0.241999 0.239638 0.233086 0.230825 0.228685 0.365747 0.365670 0.226823 0.252325 0.230705 0.230348 0.234198 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 O O N N C C C C C C C C C C C C -0.190644 -0.192358 -0.215601 -0.014591 -0.011513 -0.056424 0.047899 0.472771 0.159725 0.163853 -0.039295 -0.118282 -0.136754 0.157698 -0.016047 -0.008848 -0.001587 0.00000 -5.70027719e-01 9.07402148e-02 -2.10943661e-03 1.74915059e+02 -1.23096516e+01 1.51799411e+02 3.00968784e-01 -8.26980500e-01 1.10086655e+02 -17.9558 -10.2530 -0.0004 -0.0002 0.0006 4.3574 7.1458 37.5255 78.8638 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 -8.2040 37.5043 78.8329 117.4183 130.9697 136.9255 155.4365 182.0792 198.8242 240.0336 263.8781 309.9799 332.0463 356.6014 372.5017 399.7175 446.3563 478.7633 492.0080 529.5883 601.3879 615.5972 629.5519 652.9035 677.8172 699.9747 703.1642 711.5393 747.5245 765.9886 787.8662 791.3453 845.6610 902.6570 908.6818 953.0754 958.8523 975.6816 990.4597 992.7099 998.7232 1031.3775 1073.6199 1086.3054 1128.9531 1138.8539 1163.8694 1176.9399 1201.7116 1205.3130 1285.6810 1298.9700 1326.3940 1331.9948 1363.8079 1375.5895 1377.5021 1380.1514 1394.1515 1435.1836 1456.5730 1480.0618 1483.1084 1485.2909 1593.3432 1607.3025 1619.2721 1657.5870 1676.3746 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