Gaussian 09 GINC-KIMIK2024 CBGUSER 000276791 EM64L-G09RevD.01 21-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 226.12139999999988 0 1 AuxInfo=1/0/N:16,17,11,10,15,9,12,13,8,7,14,6,1,4,5,2,3/E:(1,2)(3,4)(7,8)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,15.1/rA:32OOOOO1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s7;s9;s9;s2s11;s3s10;s4s5s8;s12s13;s2;s3;s7;s8;s10;s11;s15;s6;s6;s1;s4;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3106.inp" -scrdir="/scratch/" chk=000276791.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276791 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 16 16 16 17 17 17 7 25 12 16 13 17 14 26 14 8 23 24 8 9 18 14 19 10 11 13 20 12 21 15 15 22 27 28 29 30 31 32 1.4197 0.9926 1.3704 1.4505 1.3728 1.4491 1.3809 0.9941 1.2048 1.4732 1.0181 1.0204 1.5613 1.5195 1.1229 1.5295 1.1321 1.4037 1.3908 1.4001 1.084 1.4153 1.0878 1.3944 1.4092 1.0835 1.0939 1.0939 1.0979 1.0983 1.0941 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 12 13 14 8 8 23 1 1 1 8 8 9 6 6 6 7 7 14 7 7 10 9 9 13 9 9 12 2 2 11 3 3 10 4 4 5 12 12 13 2 2 2 27 27 28 3 3 3 30 30 31 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 25 16 17 26 23 24 24 8 9 18 9 18 18 7 14 19 14 19 19 10 11 11 13 20 20 12 21 21 11 15 15 10 15 15 5 8 8 13 22 22 27 28 29 28 29 29 30 31 32 31 32 32 111.3868 118.0488 118.1874 112.7158 111.2489 111.4912 107.4343 108.763 112.7873 102.1006 112.2621 109.1024 111.3075 109.6086 112.4624 108.6031 112.3828 106.5487 106.9615 120.2514 118.4984 121.247 118.3739 119.8235 121.7914 118.5995 122.3396 119.0511 112.5183 125.2825 122.199 125.2831 112.2379 122.4781 119.749 111.0166 129.1857 117.0946 123.4584 119.4463 110.2208 110.2283 101.712 111.9575 111.1182 111.1545 101.7099 110.3379 110.2109 110.9794 111.0318 112.1071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 16 16 12 12 12 17 17 13 13 13 26 26 23 23 23 24 24 24 1 1 1 9 9 9 18 18 18 1 1 8 8 18 18 6 6 7 7 19 19 7 7 11 11 7 7 10 10 9 9 20 20 9 9 21 21 2 2 11 11 3 3 10 10 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 12 12 16 16 16 13 13 17 17 17 14 14 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 15 15 15 15 8 9 18 11 15 27 28 29 10 15 30 31 32 5 8 7 14 19 7 14 19 6 14 19 6 14 19 6 14 19 10 11 10 11 10 11 4 5 4 5 4 5 13 20 13 20 12 21 12 21 3 15 3 15 2 15 2 15 13 22 13 22 12 22 12 22 -63.3187 61.8993 -178.5523 -179.643 0.4956 61.8862 -62.1973 179.822 2.2377 -178.1177 178.2233 60.3979 -63.9455 -0.5791 -178.2699 176.7683 -57.4489 60.7314 -63.3247 62.4582 -179.3615 -160.4001 73.7715 -43.0685 74.0749 -51.7535 -168.5934 -49.7938 -175.6222 67.5378 -32.1798 148.4709 91.1156 -88.2337 -146.2535 34.3971 -178.3098 4.277 -54.0464 128.5404 62.5467 -114.8665 179.8538 1.0483 -0.8151 -179.6205 179.5284 -1.6243 0.1859 179.0332 -179.279 1.111 -0.4983 179.8918 -179.6719 0.1944 1.4421 -178.6916 179.9218 -0.3958 0.073 179.7555 179.6021 -0.0937 -0.7419 179.5624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7998 LenP2D= 26377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.27D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00361 0.00608 0.00658 0.01024 0.01042 0.01483 0.01551 0.01947 0.01992 0.02020 0.02043 0.02048 0.02059 0.02061 0.02073 0.02085 0.02096 0.02242 0.02806 0.04044 0.04333 0.05306 0.05788 0.06186 0.06699 0.07990 0.09919 0.09943 0.10588 0.10591 0.14978 0.15862 0.15941 0.15995 0.15999 0.16000 0.16000 0.16002 0.16009 0.16021 0.16027 0.16566 0.17558 0.18067 0.19892 0.20704 0.21573 0.23266 0.23507 0.23627 0.24870 0.24991 0.25003 0.25542 0.26319 0.27117 0.28174 0.29214 0.30457 0.30693 0.31986 0.33882 0.33926 0.33952 0.34347 0.34365 0.34433 0.34865 0.35043 0.35558 0.35657 0.38243 0.38424 0.40303 0.41034 0.41720 0.43459 0.44308 0.44595 0.44881 0.45400 0.46105 0.47329 0.48502 0.48809 0.50288 0.51066 0.52484 0.93232 RFO step: Lambda=-2.74700483D-07. 1 2 3 0.00242694 0.00000218 0.00000000 0.00000161 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.75822 1.88312 2.65141 2.76827 2.65595 2.76599 2.68603 1.88164 2.35028 2.75640 1.93453 1.93839 2.99348 2.89583 2.08299 2.91860 2.09170 2.68138 2.66333 2.66925 2.06438 2.68237 2.06752 2.66433 2.67827 2.06474 2.09259 2.09276 2.07842 2.07864 2.09237 2.09353 1.89472 2.05052 2.05047 1.91602 1.99328 1.98252 1.95201 1.93424 1.98155 1.84143 1.96529 1.82190 1.90797 1.94449 1.96966 1.90430 1.94220 1.82618 1.86939 2.09976 2.08246 2.10095 2.07779 2.08173 2.12199 2.08892 2.11711 2.07681 2.00909 2.16562 2.10844 2.17021 1.99456 2.11840 2.11551 1.94454 2.22313 2.07169 2.14749 2.06386 1.94231 1.94208 1.83486 1.91153 1.91597 1.91581 1.83538 1.94350 1.94230 1.91572 1.91432 1.91130 -0.75872 1.47339 -2.72083 -3.12763 0.00634 1.06602 -1.07112 3.13919 0.01518 -3.11950 3.13401 1.06020 -1.07766 -0.01549 3.12843 2.77234 -1.31109 0.76477 -1.24370 0.95605 3.03191 -2.87648 1.19189 -0.82116 1.16578 -1.04903 -3.06208 -0.90196 -3.11677 1.15337 -0.44832 2.70034 1.76763 -1.36690 -2.49900 0.64966 3.10602 -0.03306 -0.97618 2.16792 1.00999 -2.12909 -3.12521 0.07755 0.00924 -3.07119 3.11617 -0.05371 -0.01835 3.09496 -3.12645 0.00777 -0.04748 3.08674 -3.13827 0.01068 0.03096 -3.10328 -3.12761 -0.00467 0.00595 3.12888 3.11964 -0.00419 -0.01527 -3.13911 -0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00002 -0.00017 -0.00002 0.00002 -0.00013 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-0.00028 -0.00026 0.00000 -0.00064 -0.00038 -0.00047 -0.00103 -0.00077 -0.00085 0.00051 0.00038 0.00038 0.00018 0.00005 0.00005 0.00001 -0.00012 -0.00012 0.00030 0.00001 0.00038 0.00009 0.00058 0.00029 0.00163 0.00191 0.00192 0.00221 0.00178 0.00207 -0.00012 -0.00037 0.00018 -0.00008 0.00011 0.00002 -0.00018 -0.00027 -0.00004 -0.00006 0.00024 0.00021 0.00006 0.00007 0.00015 0.00016 0.00006 -0.00008 0.00005 -0.00009 -0.00007 0.00006 -0.00005 0.00008 -0.00005 0.00000 0.00000 -0.00005 0.00001 -0.00004 -0.00030 -0.00007 -0.00005 -0.00029 -0.00014 -0.00013 -0.00001 0.00019 -0.00002 0.00014 0.00006 0.00002 0.00009 -0.00002 -0.00005 -0.00001 -0.00004 0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00042 0.00004 0.00001 0.00014 0.00038 0.00033 0.00025 -0.00028 0.00002 -0.00026 0.00000 0.00031 0.00023 0.00037 -0.00005 -0.00010 -0.00001 -0.00011 -0.00013 -0.00008 0.00013 -0.00005 0.00002 -0.00014 0.00011 -0.00003 -0.00002 0.00004 0.00001 -0.00012 0.00011 -0.00014 0.00005 0.00009 0.00015 0.00002 -0.00017 -0.00013 0.00000 0.00013 0.00001 0.00000 0.00008 0.00003 -0.00006 -0.00006 0.00005 0.00002 0.00000 -0.00004 -0.00005 0.00001 0.00017 -0.00005 0.00008 -0.00027 -0.00028 0.00020 0.00015 0.00017 0.00055 0.00054 -0.00023 -0.00023 -0.00026 -0.00023 -0.00025 -0.00212 -0.00188 -0.00215 -0.00108 -0.00084 -0.00111 0.00045 0.00024 0.00047 0.00066 0.00045 0.00067 0.00019 -0.00002 0.00020 0.00181 0.00175 0.00144 0.00138 0.00197 0.00191 -0.00087 -0.00089 -0.00042 -0.00044 -0.00063 -0.00065 0.00010 0.00034 0.00016 0.00040 -0.00004 -0.00032 -0.00009 -0.00038 -0.00010 -0.00010 -0.00035 -0.00034 -0.00005 -0.00004 0.00023 0.00024 0.00011 0.00004 0.00010 0.00003 -0.00003 0.00004 -0.00004 0.00004 -0.00002 0.00000 0.00007 -0.00009 0.00012 -0.00010 -0.00041 -0.00001 0.00013 -0.00028 -0.00016 -0.00017 0.00003 0.00010 -0.00003 -0.00005 0.00012 -0.00006 0.00016 0.00000 -0.00009 -0.00010 -0.00005 0.00003 -0.00008 -0.00006 -0.00002 -0.00002 0.00001 0.00001 -0.00003 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0.00012 2.75820 1.88312 2.65148 2.76818 2.65606 2.76589 2.68562 1.88163 2.35041 2.75613 1.93437 1.93822 2.99351 2.89593 2.08296 2.91855 2.09182 2.68133 2.66349 2.66925 2.06429 2.68227 2.06748 2.66436 2.67820 2.06468 2.09256 2.09274 2.07843 2.07866 2.09234 2.09350 1.89427 2.05058 2.05049 1.91583 1.99353 1.98275 1.95214 1.93373 1.98183 1.84081 1.96550 1.82226 1.90822 1.94505 1.96952 1.90411 1.94232 1.82589 1.86929 2.09981 2.08251 2.10084 2.07779 2.08172 2.12199 2.08892 2.11698 2.07693 2.00906 2.16553 2.10857 2.17006 1.99455 2.11855 2.11531 1.94511 2.22276 2.07150 2.14754 2.06401 1.94234 1.94211 1.83489 1.91153 1.91592 1.91577 1.83540 1.94353 1.94237 1.91570 1.91426 1.91127 -0.76074 1.47145 -2.72271 -3.12796 0.00599 1.06629 -1.07091 3.13943 0.01593 -3.11874 3.13351 1.05970 -1.07819 -0.01599 3.12819 2.76958 -1.31335 0.76216 -1.24581 0.95444 3.02995 -2.87552 1.19251 -0.82031 1.16662 -1.04854 -3.06136 -0.90176 -3.11691 1.15345 -0.44621 2.70210 1.76945 -1.36542 -2.49645 0.65186 3.10679 -0.03203 -0.97468 2.16969 1.01115 -2.12767 -3.12522 0.07751 0.00958 -3.07087 3.11625 -0.05401 -0.01862 3.09431 -3.12659 0.00761 -0.04760 3.08660 -3.13826 0.01070 0.03134 -3.10288 -3.12744 -0.00471 0.00610 3.12882 3.11954 -0.00409 -0.01535 -3.13899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000030 0.009854 0.002427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.902618e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 16 16 16 17 17 17 7 25 12 16 13 17 14 26 14 8 23 24 8 9 18 14 19 10 11 13 20 12 21 15 15 22 27 28 29 30 31 32 1.4596 0.9965 1.4031 1.4649 1.4055 1.4637 1.4214 0.9957 1.2437 1.4586 1.0237 1.0258 1.5841 1.5324 1.1023 1.5445 1.1069 1.4189 1.4094 1.4125 1.0924 1.4195 1.0941 1.4099 1.4173 1.0926 1.1073 1.1074 1.0999 1.1 1.1072 1.1078 -DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 12 13 14 8 8 23 1 1 1 8 8 9 6 6 6 7 7 14 7 7 10 9 9 13 9 9 12 2 2 11 3 3 10 4 4 5 12 12 13 2 2 2 27 27 28 3 3 3 30 30 31 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 25 16 17 26 23 24 24 8 9 18 9 18 18 7 14 19 14 19 19 10 11 11 13 20 20 12 21 21 11 15 15 10 15 15 5 8 8 13 22 22 27 28 29 28 29 29 30 31 32 31 32 32 108.5595 117.4864 117.4833 109.7797 114.2063 113.5897 111.8419 110.8235 113.5342 105.5063 112.6029 104.3872 109.3185 111.4112 112.8534 109.1086 111.2799 104.6327 107.1082 120.3073 119.316 120.3754 119.0486 119.2744 121.581 119.6863 121.3016 118.9926 115.1126 124.081 120.8049 124.3439 114.2798 121.3752 121.2098 111.414 127.376 118.6989 123.0424 118.2504 111.2859 111.273 105.1297 109.5224 109.777 109.7679 105.1598 111.3542 111.2859 109.7626 109.6825 109.5095 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 25 25 25 16 16 12 12 12 17 17 13 13 13 26 26 23 23 23 24 24 24 1 1 1 9 9 9 18 18 18 1 1 8 8 18 18 6 6 7 7 19 19 7 7 11 11 7 7 10 10 9 9 20 20 9 9 21 21 2 2 11 11 3 3 10 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 12 12 16 16 16 13 13 17 17 17 14 14 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 15 15 15 8 9 18 11 15 27 28 29 10 15 30 31 32 5 8 7 14 19 7 14 19 6 14 19 6 14 19 6 14 19 10 11 10 11 10 11 4 5 4 5 4 5 13 20 13 20 12 21 12 21 3 15 3 15 2 15 2 15 13 22 13 22 12 22 12 -43.4713 84.419 -155.8919 -179.2001 0.3631 61.0784 -61.3709 179.8625 0.87 -178.7344 179.5656 60.745 -61.7453 -0.8876 179.2461 158.8436 -75.12 43.8182 -71.2589 54.7775 173.7157 -164.8104 68.2902 -47.0489 66.7942 -60.1052 -175.4443 -51.6784 -178.5778 66.0831 -25.6868 154.718 101.2776 -78.3176 -143.1819 37.2229 177.9621 -1.894 -55.9311 124.2128 57.8684 -121.9877 -179.0613 4.4431 0.5296 -175.9661 178.5436 -3.0771 -1.0513 177.328 -179.1322 0.4454 -2.7205 176.857 -179.8095 0.6117 1.7737 -177.8051 -179.1987 -0.2677 0.3408 179.2718 178.7424 -0.2404 -0.875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:16,17,11,10,15,9,12,13,8,7,14,6,1,4,5,2,3/E:(1,2)(3,4)(7,8)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,15.1/rA:32OOOOO1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s7;s9;s9;s2s11;s3s10;s4s5s8;s12s13;s2;s3;s7;s8;s10;s11;s15;s6;s6;s1;s4;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.943016 0.000000 5.180854 4.764202 0.000000 2.758788 6.641314 4.923728 0.000000 4.260409 6.052276 5.410372 2.238198 0.000000 3.682260 5.082275 6.418325 3.703926 2.886730 0.000000 1.419652 4.815645 4.995983 2.901933 3.600178 2.480240 0.000000 2.424641 5.498537 5.731144 2.400261 2.473826 1.473174 1.561280 0.000000 2.448498 3.602240 3.705346 3.339589 3.711578 3.123483 1.519467 2.558094 0.000000 2.864593 4.160423 2.462766 3.141603 3.853026 4.220332 2.535426 3.401215 1.403739 0.000000 3.661050 2.316606 4.158643 4.569915 4.399080 3.295178 2.501975 3.342319 1.390834 2.435241 0.000000 4.813272 1.370420 3.589364 5.425999 5.107129 4.495041 3.801082 4.582996 2.412870 2.796790 1.415280 0.000000 4.233501 3.691695 1.372814 4.308421 4.654129 5.193432 3.809063 4.616349 2.408034 1.400071 2.790932 2.391661 0.000000 3.083238 5.907794 5.180507 1.380879 1.204831 2.496308 2.568219 1.529531 2.985001 3.232438 3.924709 4.853266 4.318207 0.000000 5.077867 2.455553 2.309721 5.352696 5.247074 5.341231 4.343673 5.137327 2.824355 2.462723 2.459749 1.394358 1.409217 5.049686 0.000000 7.206827 1.450469 5.018936 7.736994 7.082893 6.431328 6.156345 6.828698 4.826977 5.092767 3.664200 2.418943 4.266500 7.064043 2.861397 0.000000 5.083805 6.075154 1.449140 4.570692 5.515073 6.871859 5.256525 5.921099 4.270341 2.869567 5.081359 4.808970 2.421578 5.195952 3.657149 6.443443 0.000000 1.986084 4.850946 5.811072 3.952458 4.505627 2.649930 1.122853 2.201321 2.193059 3.408182 2.681789 4.067303 4.555734 3.524835 4.859219 6.259164 6.177599 0.000000 2.516055 6.536895 6.634141 2.663314 3.124890 2.125057 2.173944 1.132068 3.492162 4.273111 4.338600 5.638399 5.578362 2.152051 6.190053 7.898445 6.656281 2.547821 0.000000 2.559624 5.243399 2.771319 2.546958 3.836333 4.587709 2.733878 3.475193 2.158519 1.084039 3.410803 3.880773 2.175892 3.093695 3.448823 6.160260 2.592687 3.719479 4.142602 0.000000 4.012026 2.488519 5.244179 5.135103 4.797302 3.008250 2.729840 3.424505 2.176333 3.433007 1.087809 2.163684 3.878112 4.323091 3.428892 3.938457 6.155131 2.506283 4.314583 4.324380 0.000000 6.124941 2.791576 2.483070 6.278593 6.081165 6.330880 5.426767 6.184363 3.907336 3.430731 3.457805 2.187263 2.158968 6.001791 1.083506 2.613354 3.931482 5.926280 7.249811 4.327767 4.341989 0.000000 4.450976 5.851756 7.112593 3.993153 2.798450 1.018123 3.383599 2.072193 4.042909 5.014955 4.223292 5.326103 5.958202 2.709839 6.122253 7.139840 7.508711 3.597062 2.431176 5.298367 3.935625 7.067534 0.000000 4.075146 4.213941 5.899890 4.006952 2.903936 1.020403 2.726209 2.076754 2.835899 3.911373 2.689591 3.713329 4.656161 2.751371 4.606927 5.511294 6.533356 2.965887 2.994295 4.479369 2.450724 5.536266 1.643268 0.000000 0.992567 6.278858 4.759893 2.060914 3.916482 4.055739 2.007061 2.651096 2.685958 2.640397 4.045342 5.038387 4.004862 2.777487 5.059045 7.451846 4.446086 2.855970 2.787563 1.999957 4.580411 6.059492 4.716809 4.395354 0.000000 3.667528 7.148675 4.909446 0.994133 2.366153 4.472944 3.834566 3.293685 4.045921 3.579201 5.235731 5.913467 4.537911 1.988806 5.651116 8.127041 4.394964 4.912415 3.571226 2.906613 5.889078 6.473639 4.643914 4.679524 2.856537 0.000000 7.331741 2.097010 4.795550 8.047370 7.664423 7.082548 6.439960 7.305099 5.057704 5.154849 4.027362 2.731685 4.205147 7.537806 2.852641 1.093946 6.212225 6.541053 8.348068 6.181025 4.420924 2.417960 7.866056 6.223434 7.560095 8.429750 0.000000 7.499916 2.097050 4.796325 7.636682 6.802766 6.551220 6.441609 6.938636 5.060713 5.152762 4.032430 2.733945 4.205205 6.950989 2.850697 1.093876 6.226033 6.704616 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1.697497 0.000000 0.996503 6.565829 5.123463 1.906472 3.804471 3.973468 2.012288 2.555304 2.883362 2.956519 4.238687 5.302223 4.346126 2.629605 5.360597 7.751008 4.771549 2.853630 2.622026 2.345690 4.701394 6.379805 4.634248 4.401574 0.000000 3.640620 7.368698 5.402510 0.995723 2.406194 4.483887 3.858347 3.321485 4.221340 3.941586 5.378052 6.139383 4.940241 1.992410 5.964366 8.369081 4.935663 4.890069 3.579703 3.398602 5.947531 6.816669 4.817156 4.674420 2.735761 0.000000 7.486295 2.133058 4.812619 8.347561 7.682291 7.007083 6.531701 7.336580 5.122187 5.180072 4.089096 2.773848 4.207854 7.663141 2.858097 1.107349 6.242845 6.617750 8.341669 6.200044 4.511399 2.387533 7.867023 6.215334 7.913489 8.718729 0.000000 7.624904 2.132971 4.828288 7.897676 6.800460 6.506827 6.533401 6.974180 5.129595 5.189266 4.098192 2.775767 4.216379 7.060559 2.857289 1.107443 6.269752 6.786981 8.052210 6.227298 4.535421 2.385232 7.244072 5.570203 7.884249 8.142078 1.808941 0.000000 8.151840 2.048581 6.166127 8.841240 7.776477 6.806585 6.965200 7.480227 5.717932 6.113287 4.430221 3.328265 5.354623 7.905226 3.944977 1.099852 7.597458 6.931625 8.477594 7.197986 4.491206 3.689866 7.514850 5.944741 8.597469 9.245931 1.805571 1.805548 0.000000 6.126824 6.902614 2.048030 5.993545 6.713619 8.036312 6.374929 7.175101 5.365255 3.953833 6.103402 5.703471 3.330032 6.502414 4.418506 7.041012 1.099970 7.241797 7.919296 3.676009 7.191054 4.453371 8.882281 7.658461 5.812926 5.785408 6.698082 6.727853 8.138730 0.000000 4.579281 6.419939 2.132755 5.043908 6.170387 7.043166 5.025567 6.050512 4.215362 2.865573 5.163059 5.101423 2.772907 5.647609 4.080029 6.873968 1.107234 5.816402 6.680541 2.362715 6.188852 4.487219 7.937529 6.835983 4.390400 5.092865 6.537754 6.810597 7.951724 1.805414 0.000000 4.784524 6.454164 2.132381 4.226007 5.024673 6.560589 5.027441 5.607060 4.229648 2.867417 5.191380 5.128321 2.779250 4.787900 4.096319 6.909939 1.107847 6.015472 6.312865 2.387934 6.232117 4.504645 7.335654 6.274823 4.307470 3.983656 6.816336 6.600277 7.991627 1.805027 1.809033 0.000000 0.5566876 0.3356014 0.2545418 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7954 LenP2D= 26147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.47D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -857.609803507582 -857.613683236760 -0.003879729178 -857.847538790657 -0.233855553897 -857.766382668345 0.081156122311 -857.931092167388 -0.164709499043 -857.941541440329 -0.010449272941 -857.941911411806 -0.000369971477 -857.942052846543 -0.000141434737 -857.942059334125 -0.000006487583 -857.942158795281 -0.000099461156 -857.942158990207 -0.000000194926 -857.942159160516 -0.000000170309 -857.942159362448 -0.000000201932 -857.942159389706 -0.000000027258 -857.942159391881 -0.000000002176 -857.942159391990 -0.000000000109 -857.942159392013 -0.000000000023 -857.942159392012 0.000000000001 -857.942159392 18 8.548888160783e+02 -4.556536499565e+03 1.569679065074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01580793e-01 -1.21911100e+00 -7.85352967e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011793227 -0.021745919 0.023213761 -0.008026233 0.012559746 -0.000647465 -0.006497372 -0.012666351 -0.004195279 0.010156044 -0.024524686 0.020814171 -0.009897241 0.014467564 -0.066706431 0.004138755 -0.003408761 0.001089238 0.000979087 0.007890362 0.005757112 0.006304643 0.021320659 0.002605655 0.006567492 0.013038223 0.004870636 -0.001330865 -0.004984069 -0.000631102 -0.002712023 -0.004375206 -0.001903183 0.008406904 0.007277476 0.002843585 -0.005248189 0.004921754 -0.002256682 0.005900074 -0.001376161 0.046098235 0.002982448 0.005462506 0.002149369 0.001446196 0.013165851 0.002745072 -0.012691398 -0.004795228 -0.004295048 0.000365090 -0.004033053 -0.015788959 -0.013753590 -0.003053195 -0.004792211 0.001720597 -0.005449134 0.001180595 -0.000100910 0.003533079 0.001596405 -0.004251752 -0.003162653 -0.001728367 0.007745377 0.006213017 -0.004184701 -0.009605547 -0.001356849 -0.000650242 0.002508195 0.003975568 -0.001551441 -0.000749680 0.002885919 -0.002829926 -0.006326683 -0.005863055 0.002242862 -0.002971431 -0.004427639 -0.007219671 -0.007331395 -0.002502649 -0.003021844 0.006140662 -0.005359908 0.001372619 0.005055713 -0.002291237 0.006765084 0.009283805 -0.001335971 -0.002941847 0.066706431 0.011401332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -857.958530887356 -857.958732728619 -0.000201841262 -857.958728744831 0.000003983788 -857.958734954734 -0.000006209903 -857.958722179303 0.000012775431 -857.958721371742 0.000000807561 -857.958722697389 -0.000001325647 -857.958722748568 -0.000000051179 -857.958722800687 -0.000000052119 -857.958722803059 -0.000000002373 -857.958722803158 -0.000000000098 -857.958722803149 0.000000000009 -857.958722803 12 8.540232897847e+02 -4.514769937846e+03 1.549461899097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833340 -18.791960 -18.790542 -18.786883 -18.751627 -13.987574 -10.050655 -9.965672 -9.964315 -9.963852 -9.961870 -9.951434 -9.948682 -9.916017 -9.900109 -9.898164 -9.894208 -1.033423 -0.967815 -0.965729 -0.956983 -0.927072 -0.825133 -0.775683 -0.704512 -0.687949 -0.673246 -0.639267 -0.631934 -0.608706 -0.559369 -0.534094 -0.525321 -0.492021 -0.474777 -0.466518 -0.447825 -0.441092 -0.434696 -0.433066 -0.417421 -0.414110 -0.409443 -0.409038 -0.400217 -0.386975 -0.380353 -0.368819 -0.355863 -0.351213 -0.340100 -0.329203 -0.324571 -0.301469 -0.297448 -0.283101 -0.282529 -0.276522 -0.255069 -0.250385 -0.225035 -0.201060 -0.195602 -0.186326 -0.069724 -0.034344 -0.019964 0.013895 0.042693 0.047599 0.055794 0.083031 0.088522 0.096105 0.097447 0.105392 0.115616 0.120567 0.133072 0.149292 0.155483 0.158688 0.164181 0.169589 0.170152 0.174738 0.175057 0.177800 0.190465 0.194922 0.204593 0.219085 0.225727 0.231222 0.235373 0.246988 0.257054 0.272798 0.273882 0.279219 0.295412 0.298599 0.305088 0.317928 0.323445 0.336114 0.344423 0.355605 0.369066 0.371614 0.379085 0.388154 0.401772 0.405091 0.413926 0.420442 0.427269 0.434560 0.438992 0.448445 0.465543 0.472783 0.479400 0.489088 0.508146 0.518728 0.537317 0.559489 0.578280 0.593254 0.606443 0.612397 0.624064 0.640844 0.648414 0.662005 0.697228 0.701011 0.712565 0.738802 0.755002 0.764376 0.783108 0.792837 0.808891 0.813518 0.832302 0.852196 0.854510 0.858052 0.882340 0.904378 0.930699 0.940204 0.966636 0.974488 0.997604 1.002035 1.034683 1.049002 1.053304 1.060356 1.063841 1.076363 1.083953 1.096800 1.104746 1.130768 1.141833 1.168945 1.204874 1.227016 1.238601 1.294047 1.349381 1.382948 1.426514 1.500529 1.599026 1.669551 1.722408 1.762494 1.827759 22.287117 22.399659 22.511561 22.515401 22.549051 22.554202 22.604184 22.644531 22.708280 22.721695 22.801006 31.472478 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13232 0.85948 0.94174 0.92004 1.19629 1.11254 1.13872 0.39948 0.33154 0.41072 1.13233 0.85936 0.94552 0.90295 1.00185 1.15378 1.27302 0.18311 0.37757 0.44348 1.13233 0.85936 0.94496 0.90355 1.16751 0.97009 1.29158 0.36414 0.17343 0.46729 1.13235 0.85942 0.94679 0.89618 1.23246 1.04166 1.17425 0.48601 0.27658 0.42759 1.13255 0.85912 0.98097 0.84426 1.05439 1.25208 1.06565 0.37932 0.42902 0.20373 1.15926 0.83120 0.82937 0.76746 0.97839 0.97757 1.13629 0.20313 0.25849 0.41716 1.17446 0.81393 0.73923 0.62682 0.84135 0.84625 0.85417 0.06967 0.12469 0.15854 1.17437 0.81407 0.73358 0.59851 0.91231 0.81649 0.86642 0.21355 0.07927 0.06264 1.17440 0.81389 0.75486 0.41161 0.88794 0.91563 0.78025 -0.13974 -0.28593 0.15635 1.17424 0.81401 0.73756 0.56712 0.90023 0.92015 0.83781 0.21134 0.14281 0.27107 1.17427 0.81403 0.74026 0.58909 0.88301 0.94121 0.82692 0.12768 0.25763 0.25108 1.17448 0.81397 0.77677 0.30991 0.84409 0.86393 0.81879 -0.06822 -0.07365 0.16261 1.17448 0.81390 0.77521 0.32481 0.93739 0.76809 0.81882 -0.07036 -0.05753 0.16381 1.17478 0.81380 0.81531 0.27388 0.70957 0.79504 0.88825 0.15137 0.11755 0.08634 1.17423 0.81408 0.73873 0.57283 0.91832 0.89672 0.84868 0.17506 0.10923 0.27219 1.17435 0.81431 0.74850 0.68795 0.74243 0.96259 0.92986 0.08917 0.21478 0.17200 1.17435 0.81432 0.74838 0.68576 0.84813 0.82909 0.95747 0.13964 0.14939 0.18838 0.51390 0.22117 0.50835 0.20830 0.51361 0.23672 0.50997 0.20014 0.51055 0.22346 0.50056 0.21543 0.49519 0.19607 0.47392 0.15433 0.46788 0.14370 0.51156 0.26514 0.51167 0.26571 0.51312 0.24275 0.51314 0.24241 0.51144 0.26135 0.51241 0.27401 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.442854 -0.272964 -0.274242 -0.473307 -0.201090 -0.558328 -0.249109 -0.271213 0.530726 -0.576333 -0.605188 0.377317 0.351392 0.174101 -0.520086 -0.535952 -0.534916 0.264926 0.283353 0.249671 0.289899 0.265998 0.284011 0.308742 0.371745 0.388414 0.223302 0.222613 0.244126 0.244453 0.227213 0.213582 0.00000 2.46727591e-01 -7.64858203e-01 -7.84341185e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6271 -1.9441 -1.9936 2.8543 -82.0123 -88.2879 -113.0505 -4.7219 -0.7331 -0.9735 12.4379 6.1624 -18.6003 -4.7219 -0.7331 -0.9735 -44.7891 -60.6789 -17.9520 32.2898 12.2284 -37.6473 -29.8926 -3.3131 -12.6696 11.4749 -2762.2522 -1661.3358 -710.0122 -186.9946 -39.2100 -63.3137 -17.5222 -64.5877 54.4926 -783.4379 -691.1710 -395.8572 9.6832 -48.6322 -45.3304 0 -857.9587228 8.638E-9 5.016E-5 9.247296,4.5815681,-13.8288641,-3.5106462,-0.5450116,-0.7237912 C01 [X(C11H15N1O5)] 0.2467276 -0.7648582 -0.7843412 @ 0.000042046 0.000038142 0.000051076 -0.000039239 -0.000021077 0.000001469 0.000043599 -0.000039756 -0.000019257 -0.000044860 0.000120049 -0.000126941 0.000010457 0.000040058 -0.000024213 0.000103714 -0.000085520 -0.000077545 0.000039840 0.000025701 -0.000029618 -0.000164949 0.000111091 -0.000019207 0.000027906 -0.000032628 -0.000028008 -0.000001391 -0.000068982 0.000006089 -0.000073491 0.000051450 -0.000042360 0.000061739 -0.000001664 0.000019673 0.000000679 0.000080749 0.000017684 0.000077952 -0.000209841 0.000115104 -0.000074929 -0.000037620 -0.000024669 0.000034984 -0.000003786 0.000010132 -0.000015125 0.000034418 0.000005912 0.000026775 -0.000064488 0.000040761 0.000020659 0.000007245 0.000004431 -0.000021423 0.000021370 0.000004734 -0.000006076 -0.000016257 0.000028596 0.000008573 0.000013078 0.000008875 -0.000059321 -0.000019757 0.000043960 0.000050948 0.000017983 0.000055182 -0.000030368 0.000043467 -0.000021994 -0.000003268 0.000015950 0.000014708 -0.000005759 0.000004472 0.000002580 -0.000006551 0.000004986 0.000004059 -0.000013477 -0.000004588 0.000000945 0.000008278 -0.000008652 -0.000005458 0.000003573 -0.000005086 -0.000010716 -0.000001497 -0.000010509 -0.000005984 226.12139999999988 AuxInfo=1/0/N:16,17,11,10,15,9,12,13,8,7,14,6,1,4,5,2,3/E:(1,2)(3,4)(7,8)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,15.1/rA:32OOOOO1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s7;s9;s9;s2s11;s3s10;s4s5s8;s12s13;s2;s3;s7;s8;s10;s11;s15;s6;s6;s1;s4;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000276791 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H15NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.12139999999988 0 1 AuxInfo=1/0/N:16,17,11,10,15,9,12,13,8,7,14,6,1,4,5,2,3/E:(1,2)(3,4)(7,8)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,15.1/rA:32OOOOO1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s7;s9;s9;s2s11;s3s10;s4s5s8;s12s13;s2;s3;s7;s8;s10;s11;s15;s6;s6;s1;s4;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3858.inp" -scrdir="/scratch/" chk=000276791-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276791 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000064 0.041130 0.014666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.170586e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1253.3260014439 200 468 200 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:16,17,11,10,15,9,12,13,8,7,14,6,1,4,5,2,3/E:(1,2)(3,4)(7,8)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,15.1/rA:32OOOOO1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s7;s9;s9;s2s11;s3s10;s4s5s8;s12s13;s2;s3;s7;s8;s10;s11;s15;s6;s6;s1;s4;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.113366 0.000000 5.219319 4.855447 0.000000 2.746991 6.887269 5.376381 0.000000 4.283519 6.028576 5.658218 2.323622 0.000000 3.771801 4.976032 6.510115 3.745547 2.888188 0.000000 1.459586 4.918944 5.051742 2.949944 3.613592 2.514738 0.000000 2.506707 5.502065 5.899657 2.451264 2.502851 1.458626 1.584083 0.000000 2.502972 3.685651 3.760494 3.547228 3.758092 3.106670 1.532410 2.592981 0.000000 2.890130 4.229778 2.492083 3.518696 4.034203 4.283737 2.560504 3.536104 1.418927 0.000000 3.760901 2.381991 4.219419 4.741379 4.364246 3.180388 2.539594 3.307156 1.409372 2.454003 0.000000 4.919609 1.403065 3.671472 5.670694 5.098293 4.383995 3.846443 4.573346 2.445958 2.829961 1.419451 0.000000 4.285548 3.749733 1.405466 4.702139 4.822366 5.229157 3.850361 4.734635 2.440258 1.412507 2.817526 2.432208 0.000000 3.094173 5.993392 5.473787 1.421388 1.243715 2.502555 2.582729 1.544456 3.084717 3.469643 3.964949 4.938261 4.551293 0.000000 5.145096 2.484638 2.371109 5.667179 5.309895 5.285654 4.371735 5.175241 2.839540 2.467471 2.460173 1.409903 1.417281 5.196568 0.000000 7.357887 1.464907 5.066603 8.000519 7.069400 6.347155 6.250624 6.844564 4.896324 5.133947 3.724503 2.451896 4.288350 7.163081 2.872271 0.000000 5.056110 6.167642 1.463697 5.033433 5.809289 6.984595 5.275311 6.101261 4.298632 2.880925 5.124461 4.882829 2.452852 5.505220 3.715500 6.500458 0.000000 2.050762 4.936995 5.822279 3.943810 4.470091 2.626826 1.102268 2.142902 2.163530 3.383957 2.692512 4.080939 4.552333 3.483167 4.850196 6.341617 6.150056 0.000000 2.587226 6.496954 6.795649 2.662434 3.177214 2.099961 2.149509 1.106881 3.490654 4.387848 4.264674 5.592704 5.680245 2.148567 6.202490 7.874262 6.844169 2.434975 0.000000 2.525571 5.320076 2.787445 3.035592 4.142652 4.732237 2.752803 3.688503 2.173172 1.092421 3.435753 3.921169 2.191977 3.431079 3.462821 6.206038 2.582261 3.680467 4.349480 0.000000 4.114108 2.564668 5.311604 5.221657 4.700399 2.820484 2.758119 3.319980 2.187601 3.453022 1.094086 2.171943 3.910893 4.290656 3.440467 4.026231 6.200128 2.524935 4.160012 4.347665 0.000000 6.197795 2.802724 2.532494 6.614355 6.155544 6.280640 5.463652 6.231955 3.931380 3.439503 3.467771 2.204890 2.160649 6.162919 1.092611 2.596341 3.993758 5.927463 7.273747 4.343994 4.364455 0.000000 4.528142 5.795536 7.414404 4.152940 3.075472 1.023708 3.413237 2.097634 4.111953 5.231045 4.167852 5.311417 6.171329 2.890730 6.219054 7.133547 7.844685 3.477558 2.361623 5.610481 3.732942 7.181051 0.000000 4.225732 4.180334 6.008439 4.062579 2.795239 1.025751 2.856135 2.092190 2.909701 4.015941 2.681824 3.671964 4.724482 2.731602 4.596408 5.485458 6.650844 3.082403 2.985216 4.645244 2.412159 5.521696 1.697497 0.000000 0.996503 6.565829 5.123463 1.906472 3.804472 3.973468 2.012288 2.555305 2.883362 2.956519 4.238687 5.302223 4.346126 2.629605 5.360597 7.751008 4.771550 2.853630 2.622026 2.345690 4.701394 6.379805 4.634248 4.401574 0.000000 3.640620 7.368698 5.402510 0.995722 2.406194 4.483888 3.858347 3.321486 4.221341 3.941586 5.378051 6.139384 4.940241 1.992410 5.964366 8.369081 4.935663 4.890069 3.579704 3.398602 5.947530 6.816669 4.817157 4.674420 2.735761 0.000000 7.486295 2.133059 4.812619 8.347561 7.682291 7.007083 6.531701 7.336580 5.122186 5.180071 4.089096 2.773847 4.207854 7.663141 2.858097 1.107349 6.242845 6.617750 8.341669 6.200043 4.511400 2.387534 7.867023 6.215334 7.913489 8.718729 0.000000 7.624905 2.132971 4.828288 7.897676 6.800460 6.506827 6.533402 6.974180 5.129595 5.189266 4.098192 2.775767 4.216379 7.060559 2.857289 1.107443 6.269752 6.786981 8.052210 6.227298 4.535422 2.385232 7.244072 5.570203 7.884249 8.142079 1.808941 0.000000 8.151840 2.048581 6.166127 8.841240 7.776477 6.806586 6.965201 7.480227 5.717932 6.113286 4.430222 3.328266 5.354624 7.905227 3.944977 1.099852 7.597458 6.931626 8.477595 7.197986 4.491207 3.689865 7.514851 5.944741 8.597470 9.245932 1.805571 1.805548 0.000000 6.126825 6.902614 2.048030 5.993545 6.713619 8.036313 6.374930 7.175102 5.365255 3.953834 6.103402 5.703472 3.330033 6.502415 4.418506 7.041012 1.099970 7.241797 7.919297 3.676010 7.191054 4.453371 8.882282 7.658461 5.812927 5.785409 6.698082 6.727853 8.138730 0.000000 4.579282 6.419939 2.132755 5.043909 6.170387 7.043167 5.025567 6.050513 4.215362 2.865574 5.163059 5.101424 2.772907 5.647609 4.080029 6.873968 1.107235 5.816402 6.680542 2.362716 6.188852 4.487219 7.937530 6.835983 4.390401 5.092865 6.537754 6.810597 7.951724 1.805415 0.000000 4.784524 6.454164 2.132381 4.226007 5.024673 6.560589 5.027441 5.607060 4.229648 2.867417 5.191379 5.128321 2.779250 4.787900 4.096319 6.909939 1.107847 6.015471 6.312865 2.387934 6.232116 4.504645 7.335653 6.274822 4.307470 3.983656 6.816336 6.600277 7.991627 1.805028 1.809033 0.000000 C11H15NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:16,17,11,10,15,9,12,13,8,7,14,6,1,4,5,2,3/E:(1,2)(3,4)(7,8)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,15.1/rA:32OOOOO1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s7;s9;s9;s2s11;s3s10;s4s5s8;s12s13;s2;s3;s7;s8;s10;s11;s15;s6;s6;s1;s4;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5566876 0.3356013 0.2545418 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= 8778 NPrTT= 44953 LenC2= 7954 LenP2D= 26147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.47D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -857.633534184274 -857.590031975552 0.043502208722 -857.839112282220 -0.249080306669 -857.640809974120 0.198302308101 -857.927510082109 -0.286700107989 -857.957331212549 -0.029821130440 -857.958544604506 -0.001213391957 -857.958674015138 -0.000129410631 -857.958691672531 -0.000017657393 -857.958695748692 -0.000004076162 -857.958712213524 -0.000016464832 -857.958712504862 -0.000000291338 -857.958712443485 0.000000061376 -857.958712683979 -0.000000240494 -857.958712699344 -0.000000015365 -857.958712700411 -0.000000001067 -857.958712700491 -0.000000000080 -857.958712700482 0.000000000009 -857.958712700 18 8.540234052362e+02 -4.514770117538e+03 1.549461998157e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084733. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 2.94D+02 9.61D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 1.13D+02 2.50D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 5.74D-01 7.45D-02. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 3.17D-04 1.44D-03. 70 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 4.50D-08 1.98D-05. 9 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 1.95D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 8.42D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 466 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.318 10.381 167.431 -12.480 4.032 103.517 265.865 23.821 314.847 -42.915 8.015 188.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2036.700S 2018-03-21T06:51:20.000+01:00 -18.83333 -18.79195 -18.79054 -18.78689 -18.75162 -13.98758 -10.05066 -9.96567 -9.96431 -9.96386 -9.96187 -9.95143 -9.94868 -9.91601 -9.90010 -9.89816 -9.89420 -1.03342 -0.96781 -0.96573 -0.95698 -0.92707 -0.82514 -0.77568 -0.70451 -0.68795 -0.67325 -0.63927 -0.63193 -0.60871 -0.55937 -0.53409 -0.52532 -0.49202 -0.47478 -0.46652 -0.44782 -0.44109 -0.43470 -0.43306 -0.41742 -0.41411 -0.40944 -0.40904 -0.40022 -0.38697 -0.38035 -0.36882 -0.35586 -0.35121 -0.34009 -0.32920 -0.32457 -0.30147 -0.29745 -0.28310 -0.28253 -0.27652 -0.25507 -0.25038 -0.22503 -0.20106 -0.19561 -0.18633 -0.06972 -0.03434 -0.01996 0.01390 0.04269 0.04760 0.05579 0.08303 0.08852 0.09611 0.09745 0.10541 0.11562 0.12057 0.13308 0.14930 0.15548 0.15869 0.16418 0.16959 0.17016 0.17473 0.17506 0.17780 0.19048 0.19493 0.20460 0.21908 0.22573 0.23124 0.23538 0.24700 0.25707 0.27281 0.27390 0.27929 0.29543 0.29860 0.30509 0.31798 0.32346 0.33612 0.34441 0.35560 0.36905 0.37163 0.37909 0.38817 0.40181 0.40510 0.41395 0.42045 0.42728 0.43458 0.43896 0.44850 0.46558 0.47278 0.47942 0.48909 0.50816 0.51874 0.53735 0.55950 0.57829 0.59324 0.60644 0.61241 0.62407 0.64085 0.64842 0.66197 0.69725 0.70102 0.71257 0.73881 0.75500 0.76438 0.78312 0.79285 0.80890 0.81353 0.83230 0.85220 0.85450 0.85805 0.88234 0.90437 0.93070 0.94020 0.96664 0.97450 0.99760 1.00204 1.03467 1.04900 1.05331 1.06037 1.06383 1.07637 1.08396 1.09680 1.10476 1.13081 1.14184 1.16896 1.20488 1.22702 1.23861 1.29404 1.34939 1.38296 1.42651 1.50055 1.59905 1.66955 1.72242 1.76250 1.82776 22.28712 22.39966 22.51156 22.51540 22.54905 22.55420 22.60418 22.64453 22.70829 22.72170 22.80101 31.47247 41.43931 41.50855 41.53804 41.54731 41.57920 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.442865 -0.272980 -0.274216 -0.473373 -0.201118 -0.558264 -0.248939 -0.271554 0.530832 -0.576166 -0.605362 0.377379 0.351284 0.174309 -0.520230 -0.535960 -0.534929 0.264925 0.283406 0.249726 0.289890 0.266032 0.284014 0.308730 0.371721 0.388406 0.223309 0.222611 0.244121 0.244452 0.227234 0.213578 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 O O N C C C C C C C C C C C -0.071145 -0.272980 -0.274216 -0.084967 -0.201118 0.034481 0.015985 0.011851 0.530832 -0.326441 -0.315472 0.377379 0.351284 0.174309 -0.254198 0.154081 0.150335 0.00000 1.43724201e-01 7.25518143e-01 8.45058665e-01 1.62318019e+02 1.03805770e+01 1.67430831e+02 -1.24803969e+01 4.03151114e+00 1.03516959e+02 -7.1014 -5.2635 -0.0004 0.0006 0.0006 5.5020 23.1449 45.1148 66.7434 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8703 44.9790 66.7403 76.8653 90.1570 112.5233 139.2477 170.3991 189.2702 196.8348 207.3992 230.0069 237.9201 266.1686 269.9139 278.3955 289.0637 308.6935 389.4549 392.7176 426.2918 466.4401 480.1890 507.8160 520.6973 562.9455 587.0778 592.6929 606.0841 623.1020 644.8370 667.9863 691.7059 712.5256 801.7032 837.3834 853.7330 874.9725 884.6766 913.6851 964.3850 978.6692 993.8336 1009.1347 1030.6236 1045.6196 1111.8715 1113.1192 1116.7293 1140.1378 1154.4299 1158.7902 1166.0910 1182.3599 1208.0669 1214.9062 1263.7431 1290.2032 1296.7512 1325.3215 1355.6048 1389.8073 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