Gaussian 09 GINC-KIMIK2027 CBGUSER 000206009 EM64L-G09RevD.01 15-Nov-2017 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 204.20679999999993 0 1 AuxInfo=1/0/N:9,15,13,14,11,12,7,5,10,6,8,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2/rA:29SNN2C3CC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s1;s7;s6;s2s3;s8;s8;s11;s12;s13s14;s5;s5;s7;s7;s2;s9;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25334.inp" -scrdir="/scratch/" chk=000206009.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 000206009 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 32 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 1 1 31.9720718 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 1.0078250 1.0078250 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 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 1 2 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 5 7 6 10 20 4 10 5 6 16 17 9 8 18 19 11 12 21 22 23 24 13 25 14 26 15 27 15 28 29 1.829 1.8256 1.4079 1.4121 1.0014 1.4044 1.3468 1.4739 1.4048 1.1063 1.1108 1.4731 1.4932 1.1069 1.1052 1.4044 1.4048 1.0995 1.1047 1.1008 1.0783 1.3972 1.0881 1.3968 1.0893 1.3984 1.0886 1.3987 1.0888 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 10 4 3 3 5 1 1 1 4 4 16 2 2 4 1 1 1 8 8 18 7 7 11 6 6 6 21 21 22 2 2 3 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 10 20 20 10 5 6 6 4 16 17 16 17 17 4 9 9 8 18 19 18 19 19 11 12 12 21 22 23 22 23 23 3 24 24 13 25 25 14 26 26 15 27 27 15 28 28 14 29 29 102.017 107.1747 125.6252 127.1971 106.7332 121.0565 109.8509 129.0925 105.3447 110.3442 110.6097 111.9124 111.1026 107.5635 105.8277 122.3933 131.7789 104.5274 110.1921 110.6664 112.1369 112.5564 106.8165 120.2961 120.1259 119.578 112.1791 110.9453 112.0789 107.1233 108.0808 106.1169 110.4132 123.3931 126.1937 120.056 120.0928 119.85 120.0535 120.022 119.9219 120.2494 119.8014 119.9491 120.2531 119.7899 119.9569 119.8092 120.1072 120.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 10 10 20 20 6 6 20 20 10 10 4 4 3 3 3 6 6 6 3 3 5 5 2 2 2 4 4 4 1 1 18 18 19 19 7 7 12 12 7 7 11 11 8 8 25 25 8 8 26 26 11 11 27 27 12 12 28 28 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 7 7 7 6 6 6 6 10 10 10 10 4 4 10 10 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 16 17 8 18 19 4 9 4 9 3 24 3 24 5 6 2 24 1 16 17 1 16 17 2 9 2 9 21 22 23 21 22 23 11 12 11 12 11 12 13 25 13 25 14 26 14 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 29 -171.1375 67.9 -51.0003 -176.7156 62.6168 -55.299 0.1162 -179.8207 -179.289 0.774 -0.046 179.9643 179.3471 -0.6426 -179.9719 0.1206 -0.0447 179.9447 114.6002 -125.4684 -5.2115 -65.5119 54.4196 174.6765 -0.1471 179.7816 179.955 -0.1164 64.0984 -176.1333 -57.7073 -115.8203 3.948 122.374 96.4753 -83.5144 -144.1605 35.8498 -23.6847 156.3257 179.7263 -0.6731 -0.284 179.3166 -179.7783 0.8047 0.2319 -179.1851 0.0951 179.9956 -179.5064 0.394 0.0092 -179.8735 179.4268 -0.4559 0.1471 -179.9903 -179.7532 0.1094 -0.1994 179.938 179.6832 -0.1795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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= 7503 NPrTT= 37484 LenC2= 6616 LenP2D= 21358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.06D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00177 0.00260 0.00335 0.00928 0.01465 0.01536 0.01557 0.01597 0.01855 0.02051 0.02072 0.02099 0.02106 0.02109 0.02117 0.02120 0.02134 0.04425 0.05624 0.05796 0.06244 0.06465 0.07225 0.07236 0.07596 0.10062 0.11420 0.13702 0.13800 0.14962 0.15956 0.15995 0.15999 0.16000 0.16000 0.16009 0.16016 0.16039 0.16063 0.16783 0.21989 0.21997 0.22140 0.22894 0.23538 0.23932 0.24358 0.24628 0.24978 0.25052 0.25806 0.28052 0.32432 0.32866 0.33003 0.33117 0.33168 0.33273 0.33638 0.33877 0.34796 0.34938 0.34960 0.35013 0.35073 0.35263 0.35483 0.36401 0.39490 0.41528 0.41628 0.41696 0.44130 0.45098 0.45767 0.45873 0.46149 0.47162 0.48178 0.54822 RFO step: Lambda=-1.36760364D-08. 1 2 3 0.00163563 0.00000137 0.00000000 0.00000094 0.00000003 0.00000003 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 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 3.62673 3.62233 2.65362 2.63276 1.92682 2.66846 2.53985 2.82336 2.65465 2.08683 2.08140 2.83666 2.85275 2.08509 2.08613 2.68171 2.68214 2.09243 2.08311 2.09085 2.05473 2.66967 2.07271 2.66920 2.07234 2.67295 2.07103 2.67325 2.07086 2.07085 1.70460 1.88832 2.18892 2.20592 1.84267 2.11233 1.92925 2.24160 1.93211 1.85891 1.88514 1.96277 1.90579 1.91728 1.82693 2.15449 2.30175 1.91940 1.86461 1.86911 1.95037 1.94862 1.90808 2.10631 2.10474 2.07208 1.96014 1.90861 1.95330 1.88861 1.88138 1.86846 1.93761 2.15198 2.19360 2.10698 2.08291 2.09329 2.10643 2.08261 2.09413 2.09622 2.09227 2.09470 2.09681 2.09169 2.09468 2.08785 2.09773 2.09761 3.11561 0.97683 -1.08190 -3.10269 1.06067 -0.98223 -0.00174 3.13454 -3.13602 0.00026 -0.00154 3.13930 3.13265 -0.00969 3.14068 -0.00528 0.00412 -3.13671 1.91362 -2.29252 -0.15959 -1.22274 0.85430 2.98723 0.00433 -3.13131 3.14114 0.00550 1.23714 -2.94919 -0.88183 -1.91136 0.18550 2.25285 1.59970 -1.53041 -2.61574 0.53733 -0.47255 2.68052 -3.13493 0.00416 -0.00461 3.13448 3.13424 -0.00217 0.00390 -3.13250 0.00242 -3.13824 -3.13666 0.00587 -0.00101 3.13986 3.13537 -0.00696 0.00056 -3.14068 3.14121 -0.00003 -0.00126 3.13998 3.14107 -0.00088 0.00002 0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00005 -0.00004 0.00005 0.00001 0.00001 -0.00006 -0.00005 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00002 0.00003 -0.00001 0.00003 0.00004 -0.00004 0.00000 -0.00004 0.00004 -0.00007 0.00005 0.00004 -0.00003 0.00003 0.00002 -0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00003 0.00004 -0.00003 -0.00001 0.00005 0.00006 0.00000 -0.00004 -0.00002 -0.00005 -0.00001 -0.00009 0.00009 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00096 0.00090 0.00095 -0.00049 -0.00049 -0.00045 0.00005 -0.00026 -0.00018 -0.00049 -0.00003 -0.00006 0.00021 0.00018 0.00005 0.00004 -0.00001 0.00002 -0.00107 -0.00102 -0.00099 -0.00106 -0.00101 -0.00098 -0.00006 0.00029 -0.00007 0.00028 -0.00183 -0.00180 -0.00183 -0.00223 -0.00221 -0.00224 0.00069 0.00071 0.00070 0.00071 0.00070 0.00071 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00004 0.00004 0.00004 0.00004 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00006 -0.00004 0.00004 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00011 0.00004 0.00008 0.00004 0.00001 0.00000 0.00001 -0.00006 0.00001 -0.00004 -0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00040 -0.00037 -0.00038 0.00003 0.00004 -0.00011 -0.00009 -0.00002 0.00003 0.00012 0.00017 -0.00002 0.00001 0.00000 -0.00005 0.00032 0.00037 0.00034 0.00029 0.00033 0.00030 -0.00003 -0.00005 0.00001 -0.00001 -0.00019 -0.00021 -0.00017 -0.00017 -0.00018 -0.00015 -0.00061 -0.00063 -0.00062 -0.00064 -0.00062 -0.00064 0.00000 -0.00003 0.00002 -0.00001 0.00006 0.00001 0.00004 -0.00001 -0.00008 -0.00002 -0.00005 0.00001 -0.00004 -0.00002 0.00000 0.00003 0.00007 0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00015 0.00011 -0.00008 0.00010 0.00000 0.00002 -0.00010 -0.00008 0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00007 0.00002 0.00001 -0.00002 0.00002 -0.00008 0.00000 0.00008 0.00000 0.00005 -0.00007 0.00006 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00006 -0.00003 0.00005 -0.00005 0.00000 0.00004 0.00008 0.00001 -0.00006 -0.00004 -0.00004 -0.00002 -0.00010 0.00012 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00100 0.00089 0.00093 -0.00089 -0.00086 -0.00083 0.00008 -0.00022 -0.00029 -0.00058 -0.00004 -0.00003 0.00033 0.00034 0.00003 0.00006 -0.00001 -0.00003 -0.00075 -0.00065 -0.00065 -0.00078 -0.00068 -0.00068 -0.00008 0.00025 -0.00006 0.00027 -0.00201 -0.00201 -0.00200 -0.00240 -0.00239 -0.00239 0.00008 0.00007 0.00008 0.00007 0.00008 0.00007 0.00000 -0.00004 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00005 -0.00002 0.00001 0.00002 0.00004 0.00005 0.00001 -0.00001 -0.00004 -0.00002 0.00002 -0.00004 -0.00001 3.62688 3.62244 2.65354 2.63286 1.92683 2.66848 2.53974 2.82327 2.65466 2.08683 2.08140 2.83664 2.85271 2.08509 2.08614 2.68173 2.68215 2.09244 2.08310 2.09087 2.05474 2.66965 2.07272 2.66921 2.07235 2.67298 2.07103 2.67324 2.07086 2.07086 1.70467 1.88833 2.18893 2.20590 1.84269 2.11225 1.92924 2.24168 1.93211 1.85896 1.88507 1.96283 1.90577 1.91726 1.82692 2.15450 2.30175 1.91937 1.86464 1.86910 1.95035 1.94869 1.90805 2.10636 2.10470 2.07208 1.96018 1.90869 1.95331 1.88855 1.88134 1.86842 1.93758 2.15188 2.19372 2.10698 2.08289 2.09332 2.10643 2.08262 2.09413 2.09622 2.09228 2.09468 2.09681 2.09167 2.09470 2.08785 2.09772 2.09762 3.11661 0.97772 -1.08097 -3.10358 1.05981 -0.98306 -0.00167 3.13432 -3.13631 -0.00033 -0.00159 3.13928 3.13297 -0.00935 3.14072 -0.00523 0.00411 -3.13673 1.91287 -2.29317 -0.16024 -1.22352 0.85363 2.98655 0.00424 -3.13107 3.14108 0.00577 1.23513 -2.95120 -0.88384 -1.91375 0.18311 2.25047 1.59978 -1.53034 -2.61566 0.53740 -0.47247 2.68059 -3.13494 0.00412 -0.00460 3.13445 3.13427 -0.00217 0.00393 -3.13252 0.00238 -3.13822 -3.13667 0.00592 -0.00103 3.13986 3.13538 -0.00691 0.00060 -3.14067 3.14120 -0.00007 -0.00127 3.14000 3.14102 -0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.008188 0.001636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.961531e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 5 7 6 10 20 4 10 5 6 16 17 9 8 18 19 11 12 21 22 23 24 13 25 14 26 15 27 15 28 29 1.9192 1.9169 1.4042 1.3932 1.0196 1.4121 1.344 1.4941 1.4048 1.1043 1.1014 1.5011 1.5096 1.1034 1.1039 1.4191 1.4193 1.1073 1.1023 1.1064 1.0873 1.4127 1.0968 1.4125 1.0966 1.4145 1.0959 1.4146 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 6 10 4 3 3 5 1 1 1 4 4 16 2 2 4 1 1 1 8 8 18 7 7 11 6 6 6 21 21 22 2 2 3 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 10 20 20 10 5 6 6 4 16 17 16 17 17 4 9 9 8 18 19 18 19 19 11 12 12 21 22 23 22 23 23 3 24 24 13 25 25 14 26 26 15 27 27 15 28 28 14 29 29 97.6666 108.1925 125.4158 126.3901 105.577 121.0276 110.5376 128.4342 110.7018 106.5079 108.0105 112.4582 109.1938 109.8523 104.6753 123.4432 131.8807 109.9733 106.8345 107.0923 111.7482 111.6479 109.3248 120.6827 120.5929 118.7213 112.3078 109.3554 111.9158 108.2093 107.7951 107.0552 111.0167 123.2995 125.6838 120.7211 119.3421 119.9366 120.6893 119.325 119.985 120.1044 119.8784 120.0173 120.1386 119.8448 120.0166 119.6248 120.191 120.1842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 5 10 10 20 20 6 6 20 20 10 10 4 4 3 3 3 6 6 6 3 3 5 5 2 2 2 4 4 4 1 1 18 18 19 19 7 7 12 12 7 7 11 11 8 8 25 25 8 8 26 26 11 11 27 27 12 12 28 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 7 7 7 6 6 6 6 10 10 10 10 4 4 10 10 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 16 17 8 18 19 4 9 4 9 3 24 3 24 5 6 2 24 1 16 17 1 16 17 2 9 2 9 21 22 23 21 22 23 11 12 11 12 11 12 13 25 13 25 14 26 14 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 178.5113 55.9683 -61.9882 -177.7711 60.7717 -56.2774 -0.0998 179.5957 -179.6808 0.0148 -0.0883 179.8689 179.4874 -0.5554 179.9478 -0.3028 0.2359 -179.7201 109.6424 -131.3516 -9.1438 -70.0581 48.9479 171.1557 0.2479 -179.4109 179.9738 0.315 70.883 -168.9761 -50.5254 -109.5126 10.6283 129.079 91.6561 -87.6861 -149.8711 30.7867 -27.0751 153.5827 -179.6183 0.2383 -0.264 179.5926 179.5786 -0.1243 0.2237 -179.4792 0.1385 -179.8078 -179.7174 0.3364 -0.0578 179.9005 179.6432 -0.3985 0.032 -179.9478 179.9782 -0.0016 -0.072 179.9078 179.9698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.20679999999993 AuxInfo=1/0/N:9,15,13,14,11,12,7,5,10,6,8,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2/rA:29SNN2C3CC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s1;s7;s6;s2s3;s8;s8;s11;s12;s13s14;s5;s5;s7;s7;s2;s9;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.441558 0.000000 3.676929 2.265955 0.000000 2.635158 2.243786 1.404362 0.000000 1.828960 3.691985 2.506016 1.473869 0.000000 3.285127 1.407891 2.299051 1.404822 2.599434 0.000000 1.825598 6.158576 5.046121 4.120549 2.840467 4.965486 0.000000 2.632519 7.050023 6.176332 5.235252 4.136905 5.873195 1.493230 0.000000 3.561621 2.524778 3.748556 2.627031 3.316007 1.473136 5.153270 5.855254 0.000000 4.587100 1.412066 1.346833 2.208018 3.609700 2.269399 6.154876 7.166114 3.681974 0.000000 3.485744 7.725772 7.150292 6.040977 4.964932 6.455362 2.513524 1.404375 6.117844 8.052121 0.000000 3.342155 7.544262 6.574297 5.852146 4.918913 6.533465 2.511753 1.404809 6.672116 7.527795 2.427636 0.000000 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0.000000 5.252367 1.001422 3.229494 3.213574 4.631471 2.151156 7.012806 7.813964 2.813472 2.169460 8.402213 8.295512 9.369306 9.273013 9.774726 5.016167 5.335237 7.387270 7.309572 0.000000 4.530691 2.893952 4.335510 3.322526 4.029215 2.145208 6.005443 6.769508 1.099498 4.124372 6.932570 7.674458 7.954979 8.606324 8.736884 3.791684 5.052859 6.698810 5.919512 2.966332 0.000000 2.978862 3.435336 4.138539 2.804978 2.963433 2.134014 4.357213 5.023049 1.104707 4.392904 5.162835 5.981956 6.210312 6.903362 7.007654 2.769780 4.072574 5.162689 4.309428 3.867404 1.773278 0.000000 3.923336 2.851985 4.349183 3.354271 4.091197 2.144996 5.587152 6.047392 1.100810 4.105498 6.242638 6.730596 7.075456 7.507156 7.668107 4.232000 5.146983 6.335796 5.785925 2.886818 1.780999 1.762759 0.000000 5.571150 2.198366 2.166101 3.257157 4.606187 3.302204 7.104775 8.100901 4.657775 1.078326 9.042576 8.358325 10.098291 9.491508 10.305924 5.279815 4.765337 7.080293 7.534290 2.613007 5.018270 5.435299 4.988793 0.000000 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9.012887 5.385971 3.892749 8.691608 10.370451 3.409497 3.409258 2.159703 2.159790 1.087668 8.161829 8.165553 5.890664 5.898846 10.637818 9.612834 7.912460 8.465446 11.233531 4.305593 4.307036 2.487422 2.487649 0.000000 1.4338344 0.2145723 0.2067534 -9.91786 -9.91663 -9.91585 -9.91133 -9.90034 -9.89881 -9.89837 -9.89830 -9.89783 -9.89719 -7.66681 -5.69063 -5.68494 -5.67508 -0.92485 -0.79902 -0.78536 -0.74576 -0.71535 -0.68494 -0.67466 -0.64165 -0.61253 -0.56667 -0.55231 -0.54531 -0.51840 -0.49878 -0.48121 -0.45933 -0.42166 -0.41387 -0.41155 -0.40347 -0.38713 -0.37942 -0.37308 -0.37264 -0.36011 -0.35152 -0.34778 -0.34271 -0.33800 -0.31636 -0.29666 -0.29549 -0.27273 -0.24055 -0.22469 -0.21768 -0.20752 -0.18892 -0.17801 -0.03617 -0.03050 -0.01725 0.01768 0.02869 0.05495 0.07963 0.08536 0.09737 0.10256 0.11926 0.12509 0.13555 0.13949 0.14406 0.14462 0.14941 0.15628 0.15873 0.16176 0.16640 0.17407 0.18780 0.19689 0.20421 0.22181 0.23375 0.25186 0.25626 0.25813 0.25991 0.26960 0.27075 0.27702 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0.72302 0.69598 0.94129 0.88368 0.93572 0.23168 0.16042 0.23019 1.17438 0.81433 0.77458 0.41980 0.91221 0.82081 0.84262 0.17944 0.12018 0.19277 1.17437 0.81403 0.75407 0.53012 0.87121 0.91843 0.83548 0.11580 0.15808 0.22534 1.17437 0.81404 0.75408 0.53063 0.87221 0.92580 0.82767 0.10893 0.19571 0.15757 1.17439 0.81413 0.75649 0.50155 0.86993 0.92883 0.82269 0.10001 0.12551 0.13008 1.17439 0.81413 0.75642 0.50392 0.86813 0.92363 0.82936 0.08373 0.08184 0.18992 1.17439 0.81415 0.75563 0.51797 0.88101 0.90787 0.83219 0.18136 -0.01082 0.19101 0.50948 0.23350 0.50325 0.21168 0.50914 0.22331 0.51057 0.23141 0.50038 0.20045 0.51088 0.25570 0.50448 0.22969 0.50940 0.25112 0.51575 0.22285 0.51999 0.24268 0.51836 0.23499 0.51984 0.25208 0.51957 0.25125 0.51982 0.24861 1.5186 -2.8244 -1.0372 3.3704 -78.0765 -93.3418 -91.8633 -8.3981 -9.1407 -1.9153 9.6841 -5.5813 -4.1028 -8.3981 -9.1407 -1.9153 72.4352 1.3917 -27.4765 -23.3309 -28.0277 -104.8816 2.3824 1.9367 -15.0538 1.3318 -5243.6689 -707.8798 -495.8501 -85.7151 -216.4181 -118.7402 -51.8838 -72.0897 -30.7219 -1040.0323 -1024.3405 -200.2335 -43.0885 -38.4466 -58.6147 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 0 204.20679999999993 AuxInfo=1/0/N:9,15,13,14,11,12,7,5,10,6,8,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2/rA:29SNN2C3CC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s1;s7;s6;s2s3;s8;s8;s11;s12;s13s14;s5;s5;s7;s7;s2;s9;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648564 0.000000 3.815723 2.256216 0.000000 2.818285 2.223685 1.412087 0.000000 1.919185 3.691434 2.530044 1.494056 0.000000 3.516072 1.404233 2.315000 1.404779 2.610541 0.000000 1.916853 6.325424 5.222317 4.263449 2.887760 5.106828 0.000000 2.816049 7.442607 6.481273 5.526514 4.272257 6.228730 1.509612 0.000000 3.808087 2.559008 3.791629 2.653708 3.336035 1.501097 5.251635 6.197920 0.000000 4.752474 1.393196 1.344028 2.195379 3.619087 2.265937 6.340778 7.531363 3.707612 0.000000 3.633962 8.031925 7.401790 6.282239 5.102167 6.737193 2.545410 1.419098 6.385762 8.337715 0.000000 3.590785 8.191242 7.033497 6.293191 5.113088 7.106585 2.544473 1.419328 7.248893 8.114410 2.442159 0.000000 4.830737 9.219957 8.643200 7.561211 6.439170 7.962863 3.845584 2.461296 7.551778 9.543783 1.412726 2.823028 0.000000 4.797590 9.358543 8.328914 7.569692 6.447292 8.277470 3.844521 2.460893 8.294722 9.348378 2.822341 1.412479 2.445418 0.000000 5.318943 9.830135 9.059776 8.134215 7.021291 8.663195 4.356744 2.847155 8.433179 10.005538 2.449708 2.450050 1.414467 1.414623 0.000000 2.471270 4.148745 3.335717 2.170767 1.104300 2.925174 2.944859 4.362549 3.268601 4.293251 4.980468 5.420084 6.376668 6.725634 7.137728 0.000000 2.490701 4.310952 2.595772 2.127764 1.101431 3.464761 3.027300 4.457214 4.379454 3.886894 5.495604 5.096452 6.810453 6.491736 7.240244 1.805198 0.000000 2.473221 6.585707 5.131403 4.412561 2.997266 5.484133 1.103380 2.175026 5.881532 6.370359 3.418564 2.713937 4.600123 4.102625 4.876237 3.191110 2.721414 0.000000 2.477272 6.398368 5.468196 4.366105 2.956251 5.088231 1.103934 2.174203 5.048884 6.542730 2.699465 3.428751 4.093036 4.607094 4.875408 2.592575 3.229360 1.800634 0.000000 5.489599 1.019631 3.233944 3.212930 4.649858 2.161248 7.205297 8.258953 2.853700 2.160140 8.750707 9.028910 9.894954 10.141405 10.542288 5.025171 5.318692 7.534091 7.245154 0.000000 4.723257 2.983403 4.375900 3.321759 3.988131 2.177418 5.970472 6.978477 1.107267 4.182388 7.081569 8.116513 8.275077 9.176919 9.251818 3.682226 4.981347 6.581693 5.596287 3.090140 0.000000 3.134361 3.437774 4.152323 2.810898 2.965817 2.136649 4.372463 5.249286 1.102336 4.387070 5.343460 6.385707 6.524725 7.402945 7.467688 2.738866 4.064652 5.114316 4.099517 3.884100 1.789978 0.000000 4.273469 2.849985 4.400922 3.410907 4.174911 2.171930 5.852599 6.607732 1.106428 4.110217 6.701921 7.583637 7.734146 8.509821 8.581428 4.243160 5.215760 6.555537 5.757610 2.858713 1.788587 1.776164 0.000000 5.733625 2.187831 2.166463 3.254294 4.625827 3.305788 7.315474 8.490860 4.689020 1.087318 9.348778 8.981470 10.530341 10.204511 10.924734 5.325382 4.755906 7.267687 7.565318 2.596582 5.092629 5.436172 4.986810 0.000000 3.698010 7.733207 7.306907 6.067215 4.927670 6.377116 2.748286 2.177689 5.843873 8.175074 1.096831 3.435974 2.178391 3.919165 3.442889 4.599880 5.463940 3.740682 2.484938 8.403126 6.416768 4.756239 6.203379 9.227824 0.000000 3.620909 8.023379 6.627523 6.086166 4.946809 7.052639 2.746265 2.177550 7.419732 7.764029 3.435632 1.096637 3.919650 2.178528 3.443288 5.411049 4.725674 2.512080 3.757440 8.909516 8.313678 6.658651 7.800684 8.553406 4.341207 0.000000 5.626838 9.808531 9.420902 8.261008 7.187914 8.524400 4.721104 3.451345 7.938354 10.253325 2.177029 3.918963 1.095942 3.439878 2.180089 7.020860 7.652576 5.548800 4.791378 10.417104 8.586282 6.893527 8.060061 11.263541 2.506052 5.015585 0.000000 5.575888 10.038755 8.903094 8.274517 7.200663 9.041148 4.719530 3.450779 9.161933 9.927758 3.918184 2.176369 3.439762 1.095849 2.180145 7.577563 7.143046 4.805476 5.559567 10.829835 10.084575 8.322299 9.346476 10.716726 5.015006 2.505910 4.347465 0.000000 6.360511 10.809429 10.091373 9.176500 8.097817 9.661300 5.452593 3.943002 9.383126 11.006746 3.443429 3.443572 2.181876 2.181943 1.095849 8.219229 8.323154 5.952077 5.951339 11.489397 10.204613 8.423694 9.461524 11.911229 4.348842 4.349086 2.513810 2.513795 0.000000 1.5729758 0.1936646 0.1829821 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 7503 NPrTT= 37484 LenC2= 6510 LenP2D= 20946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.15D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -972.122165605295 -972.183449878881 -0.061284273586 -972.315622883170 -0.132173004288 -971.870521386660 0.445101496510 -972.315554440557 -0.445033053897 -972.368572480354 -0.053018039797 -972.368681164641 -0.000108684286 -972.368727111327 -0.000045946686 -972.368730267308 -0.000003155982 -972.368760657583 -0.000030390274 -972.368760837100 -0.000000179518 -972.368760814227 0.000000022874 -972.368760947892 -0.000000133665 -972.368760953283 -0.000000005391 -972.368760953387 -0.000000000104 -972.368760953432 -0.000000000046 -972.368760953430 0.000000000002 -972.368760953 17 9.689662981931e+02 -4.288781176318e+03 1.343772383208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.97478752e-01 -1.11120998e+00 -4.08079046e-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 16 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 1 1 -0.000253414 -0.003389282 -0.025289921 -0.014880366 0.020471148 0.020872133 0.006407330 0.006841980 -0.002369607 0.025356966 0.002448924 -0.006413220 0.006070883 0.000918568 0.021298501 0.004275498 0.011034384 0.002175010 -0.008676449 0.004515194 0.019074753 -0.004908065 0.001158898 0.010431380 -0.008890093 -0.014569003 -0.000615090 -0.009437442 -0.015563025 -0.000205088 0.001753588 -0.003131305 0.001766555 0.002553953 0.004797778 0.000137296 -0.004486048 -0.009985491 -0.000911788 -0.003591002 0.008179424 -0.006142007 -0.007977371 -0.001192462 -0.005716987 -0.001741328 -0.000736902 -0.000493162 0.002459368 -0.002540691 -0.005562900 0.000639630 0.000191953 -0.002459822 -0.000413668 -0.002126998 -0.001872037 0.009998945 -0.006870208 -0.011086900 0.003925614 -0.004012734 0.000348834 0.001227958 0.002035827 -0.000335357 -0.000116733 -0.001323886 -0.003997461 0.004515494 0.004051161 -0.001495515 0.002637285 -0.003504808 0.003605302 0.002567597 0.003839375 0.001163670 -0.002444173 -0.004506074 -0.000248383 -0.001966525 0.003696208 -0.002541229 -0.004607432 -0.000727953 -0.003116957 0.025356966 0.007811101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -972.380217362080 -972.380377549673 -0.000160187594 -972.380375487991 0.000002061683 -972.380378666886 -0.000003178895 -972.380326630115 0.000052036770 -972.380326723142 -0.000000093026 -972.380326761885 -0.000000038743 -972.380326955223 -0.000000193339 -972.380326963447 -0.000000008224 -972.380326963664 -0.000000000217 -972.380326963714 -0.000000000050 -972.380326963693 0.000000000022 -972.380326964 12 9.683494796061e+02 -4.237811821121e+03 1.318649307891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 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 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|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 0.74109 1.22728 0.97848 1.00841 1.07470 0.89269 1.78721 1.81249 1.79404 0.21324 0.20927 0.21238 0.54788 0.87292 0.63333 0.33559 0.96037 0.54160 1.15921 0.83109 0.83816 0.71170 1.02066 1.00123 1.08707 0.21323 0.14327 0.37836 1.15986 0.83025 0.89281 0.76589 0.90521 1.07890 0.91095 0.03336 0.26834 0.25108 1.17433 0.81410 0.75230 0.38484 0.87859 0.83908 0.86901 -0.04021 0.01499 0.16951 1.17430 0.81416 0.71342 0.83692 0.82695 0.96273 0.86460 0.08457 0.31315 0.16576 1.17437 0.81413 0.75385 0.35128 0.79793 0.91696 0.84969 -0.01890 -0.02330 0.15520 1.17432 0.81414 0.71222 0.86349 0.83299 0.95466 0.86083 0.09151 0.32956 0.16932 1.17441 0.81402 0.75541 0.38776 0.85909 0.91864 0.80019 -0.08096 -0.22019 0.10390 1.17416 0.81435 0.72256 0.70595 0.94282 0.86995 0.92939 0.24334 0.16209 0.21650 1.17436 0.81432 0.77420 0.41663 0.92096 0.81572 0.84776 0.16821 0.11198 0.20720 1.17441 0.81405 0.75390 0.54614 0.88531 0.92212 0.79837 0.11486 0.14752 0.22835 1.17441 0.81406 0.75416 0.54772 0.88238 0.92999 0.79359 0.09150 0.18251 0.20351 1.17442 0.81416 0.75617 0.51471 0.87945 0.93260 0.79071 0.06013 0.11282 0.18655 1.17442 0.81416 0.75626 0.51568 0.88198 0.92784 0.79274 0.07836 0.07422 0.20599 1.17443 0.81418 0.75575 0.53037 0.89546 0.90867 0.79655 0.16884 -0.02585 0.22047 0.50992 0.23946 0.50743 0.20790 0.51028 0.22711 0.51079 0.23685 0.49209 0.20335 0.50769 0.25800 0.50545 0.22750 0.50749 0.25888 0.51216 0.22944 0.51611 0.25193 0.51545 0.24609 0.51620 0.25921 0.51607 0.25811 0.51597 0.25627 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 S 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 H H 0.157038 -0.383981 -0.096651 0.143458 -0.756557 0.228785 -0.803040 0.487736 -0.781103 -0.251348 -0.385030 -0.373833 -0.221720 -0.221659 -0.238869 0.250614 0.284675 0.262605 0.252353 0.304553 0.234307 0.267057 0.233623 0.258403 0.231963 0.238458 0.224588 0.225820 0.227754 0.00000 7.50537695e-01 -1.28430033e+00 -1.57232164e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9077 -3.2644 -0.3996 3.8020 -71.0328 -92.9431 -95.5983 -11.2782 -7.3395 -0.3301 15.4919 -6.4184 -9.0736 -11.2782 -7.3395 -0.3301 100.0888 -8.1303 -13.3337 -25.6653 -34.8481 -98.1698 5.2937 0.0430 -9.1300 0.3637 -5596.1996 -750.3786 -370.4015 -144.2411 -186.0670 -102.2880 -47.0695 -59.7935 -33.5647 -1160.8550 -1186.7529 -186.6716 -23.0912 -29.8248 -42.0919 0 -972.380327 6.741E-9 1.273E-5 11.5178828,-4.7719007,-6.745982,-8.3850302,-5.4567398,-0.2454154 C01 [X(C12H14N2S1)] 0.7505377 -1.2843003 -0.1572322 @ -0.000005345 -0.000008119 -0.000022193 -0.000033487 -0.000031431 -0.000006590 0.000026820 -0.000009266 -0.000014607 -0.000018215 -0.000014541 -0.000009650 0.000033771 0.000011611 0.000000737 0.000032907 0.000003347 -0.000003626 -0.000022114 0.000004062 0.000003026 0.000010496 0.000005775 0.000005613 -0.000007788 0.000014650 -0.000001506 -0.000030314 0.000051565 0.000030957 -0.000010979 -0.000010455 -0.000007510 0.000008203 0.000000874 0.000009417 0.000014799 -0.000008222 0.000008137 -0.000011373 -0.000005762 -0.000002322 -0.000005069 0.000011878 0.000001920 -0.000000148 0.000003143 0.000004048 0.000004027 0.000000302 -0.000002743 -0.000002539 0.000001591 -0.000001711 0.000003124 0.000004874 0.000006524 0.000005636 -0.000003180 0.000003425 0.000002587 -0.000005852 -0.000001546 0.000004366 -0.000005726 0.000004981 -0.000002570 -0.000003876 -0.000003106 0.000004326 -0.000007050 -0.000013345 0.000003618 0.000001081 0.000004188 -0.000001648 0.000001546 -0.000000425 -0.000002195 -0.000000984 0.000004692 0.000000379 0.000001104 0.000000247 -0.000001275 -0.000002941 0.000002973 204.20679999999993 AuxInfo=1/0/N:9,15,13,14,11,12,7,5,10,6,8,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2/rA:29SNN2C3CC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s1;s7;s6;s2s3;s8;s8;s11;s12;s13s14;s5;s5;s7;s7;s2;s9;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000206009 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.20679999999993 0 1 AuxInfo=1/0/N:9,15,13,14,11,12,7,5,10,6,8,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2/rA:29SNN2C3CC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s1;s7;s6;s2s3;s8;s8;s11;s12;s13s14;s5;s5;s7;s7;s2;s9;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26102.inp" -scrdir="/scratch/" chk=000206009-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 000206009 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 32 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 1 1 31.9720718 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 1.0078250 1.0078250 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 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| 0.000108 0.000039 0.086714 0.032097 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.527651e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 978.4327394564 186 428 186 58 58 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 0 204.20679999999993 AuxInfo=1/0/N:9,15,13,14,11,12,7,5,10,6,8,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2/rA:29SNN2C3CC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s1;s7;s6;s2s3;s8;s8;s11;s12;s13s14;s5;s5;s7;s7;s2;s9;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648565 0.000000 3.815723 2.256216 0.000000 2.818285 2.223685 1.412087 0.000000 1.919185 3.691434 2.530044 1.494056 0.000000 3.516072 1.404233 2.315000 1.404778 2.610541 0.000000 1.916853 6.325424 5.222317 4.263449 2.887760 5.106828 0.000000 2.816048 7.442608 6.481273 5.526514 4.272256 6.228730 1.509612 0.000000 3.808088 2.559007 3.791628 2.653708 3.336034 1.501097 5.251635 6.197920 0.000000 4.752475 1.393196 1.344028 2.195379 3.619086 2.265936 6.340778 7.531362 3.707612 0.000000 3.633962 8.031925 7.401790 6.282239 5.102167 6.737193 2.545410 1.419098 6.385763 8.337715 0.000000 3.590785 8.191242 7.033497 6.293190 5.113087 7.106584 2.544472 1.419327 7.248893 8.114410 2.442159 0.000000 4.830737 9.219958 8.643200 7.561211 6.439169 7.962863 3.845584 2.461296 7.551778 9.543783 1.412726 2.823028 0.000000 4.797589 9.358543 8.328913 7.569692 6.447291 8.277469 3.844521 2.460892 8.294722 9.348378 2.822341 1.412479 2.445418 0.000000 5.318943 9.830136 9.059776 8.134215 7.021290 8.663195 4.356744 2.847155 8.433180 10.005538 2.449707 2.450051 1.414467 1.414623 0.000000 2.471270 4.148746 3.335717 2.170767 1.104300 2.925175 2.944859 4.362549 3.268601 4.293250 4.980468 5.420083 6.376668 6.725633 7.137728 0.000000 2.490701 4.310953 2.595772 2.127764 1.101431 3.464761 3.027301 4.457214 4.379454 3.886894 5.495604 5.096452 6.810453 6.491736 7.240244 1.805198 0.000000 2.473221 6.585708 5.131403 4.412561 2.997266 5.484133 1.103380 2.175026 5.881532 6.370359 3.418563 2.713937 4.600123 4.102624 4.876237 3.191110 2.721415 0.000000 2.477272 6.398368 5.468196 4.366106 2.956251 5.088231 1.103934 2.174203 5.048884 6.542730 2.699465 3.428751 4.093036 4.607094 4.875408 2.592575 3.229360 1.800634 0.000000 5.489599 1.019631 3.233944 3.212930 4.649858 2.161248 7.205297 8.258953 2.853699 2.160141 8.750707 9.028909 9.894953 10.141404 10.542288 5.025171 5.318692 7.534091 7.245155 0.000000 4.723257 2.983403 4.375900 3.321759 3.988130 2.177419 5.970472 6.978477 1.107267 4.182388 7.081569 8.116513 8.275077 9.176918 9.251818 3.682226 4.981348 6.581694 5.596287 3.090140 0.000000 3.134361 3.437773 4.152322 2.810898 2.965816 2.136649 4.372463 5.249286 1.102337 4.387070 5.343460 6.385706 6.524725 7.402944 7.467688 2.738865 4.064651 5.114316 4.099517 3.884099 1.789978 0.000000 4.273469 2.849985 4.400922 3.410907 4.174911 2.171930 5.852599 6.607732 1.106428 4.110218 6.701921 7.583636 7.734146 8.509820 8.581428 4.243160 5.215760 6.555537 5.757611 2.858713 1.788587 1.776164 0.000000 5.733625 2.187831 2.166463 3.254294 4.625827 3.305788 7.315474 8.490860 4.689019 1.087319 9.348778 8.981469 10.530341 10.204510 10.924734 5.325382 4.755906 7.267687 7.565319 2.596582 5.092629 5.436171 4.986810 0.000000 3.698010 7.733207 7.306907 6.067215 4.927669 6.377117 2.748286 2.177689 5.843874 8.175074 1.096832 3.435973 2.178391 3.919164 3.442889 4.599880 5.463940 3.740682 2.484938 8.403126 6.416768 4.756239 6.203379 9.227824 0.000000 3.620909 8.023379 6.627522 6.086166 4.946809 7.052639 2.746265 2.177550 7.419732 7.764028 3.435633 1.096637 3.919651 2.178528 3.443288 5.411048 4.725674 2.512080 3.757440 8.909515 8.313678 6.658651 7.800683 8.553406 4.341207 0.000000 5.626837 9.808531 9.420902 8.261007 7.187913 8.524400 4.721103 3.451346 7.938354 10.253324 2.177029 3.918963 1.095942 3.439878 2.180089 7.020860 7.652576 5.548800 4.791377 10.417103 8.586282 6.893527 8.060061 11.263541 2.506052 5.015586 0.000000 5.575887 10.038755 8.903093 8.274517 7.200662 9.041147 4.719529 3.450778 9.161933 9.927758 3.918183 2.176369 3.439762 1.095849 2.180145 7.577562 7.143046 4.805476 5.559566 10.829834 10.084575 8.322299 9.346476 10.716726 5.015005 2.505910 4.347466 0.000000 6.360511 10.809430 10.091373 9.176500 8.097816 9.661300 5.452592 3.943002 9.383126 11.006746 3.443428 3.443572 2.181876 2.181943 1.095848 8.219229 8.323154 5.952076 5.951339 11.489397 10.204613 8.423693 9.461523 11.911228 4.348842 4.349086 2.513810 2.513795 0.000000 C12H14N2S 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 0 204.20679999999993 AuxInfo=1/0/N:9,15,13,14,11,12,7,5,10,6,8,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.2/rA:29SNN2C3CC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s1;s7;s6;s2s3;s8;s8;s11;s12;s13s14;s5;s5;s7;s7;s2;s9;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5729761 0.1936646 0.1829821 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= 7503 NPrTT= 37484 LenC2= 6510 LenP2D= 20946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.15D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 175 175 175 175 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -972.143911913586 -972.194103291824 -0.050191378237 -972.330695787924 -0.136592496101 -971.933242918835 0.397452869089 -972.333927808057 -0.400684889222 -972.380104455799 -0.046176647742 -972.380170497217 -0.000066041418 -972.380199547635 -0.000029050418 -972.380203022833 -0.000003475198 -972.380344544480 -0.000141521647 -972.380344574232 -0.000000029752 -972.380344653633 -0.000000079401 -972.380344785542 -0.000000131909 -972.380344791225 -0.000000005683 -972.380344791450 -0.000000000225 -972.380344791520 -0.000000000071 -972.380344791535 -0.000000000015 -972.380344792 17 9.683493388836e+02 -4.237811699630e+03 1.318649276499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510324. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.25D-15 1.11D-09 XBig12= 3.64D+02 8.94D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.25D-15 1.11D-09 XBig12= 6.80D+01 1.80D+00. 87 vectors produced by pass 2 Test12= 8.25D-15 1.11D-09 XBig12= 2.52D-01 7.19D-02. 87 vectors produced by pass 3 Test12= 8.25D-15 1.11D-09 XBig12= 6.03D-05 9.54D-04. 61 vectors produced by pass 4 Test12= 8.25D-15 1.11D-09 XBig12= 1.51D-08 1.32D-05. 7 vectors produced by pass 5 Test12= 8.25D-15 1.11D-09 XBig12= 1.13D-12 8.70D-08. 3 vectors produced by pass 6 Test12= 8.25D-15 1.11D-09 XBig12= 6.01D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 419 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.895 7.719 149.491 -6.434 3.915 103.739 359.660 13.699 300.995 -16.409 8.328 190.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1318.200S 2017-11-15T09:10:11.000+01:00 -88.06402 -14.05390 -13.98187 -9.94911 -9.94205 -9.92280 -9.92091 -9.92040 -9.91673 -9.90641 -9.90448 -9.90409 -9.90379 -9.90361 -9.90264 -7.66432 -5.68798 -5.68348 -5.67284 -0.93127 -0.79921 -0.77694 -0.72876 -0.70965 -0.67804 -0.67143 -0.63812 -0.61274 -0.56553 -0.55418 -0.54372 -0.51736 -0.49834 -0.48265 -0.45583 -0.41899 -0.41214 -0.40663 -0.40215 -0.37832 -0.37475 -0.37110 -0.37049 -0.36021 -0.35421 -0.35114 -0.34193 -0.33827 -0.31386 -0.29856 -0.29584 -0.27322 -0.24086 -0.22369 -0.21685 -0.21115 -0.19296 -0.17675 -0.04450 -0.03484 -0.01900 -0.00002 0.01916 0.04775 0.06595 0.08145 0.09301 0.09919 0.11668 0.12080 0.13166 0.13591 0.13915 0.14213 0.14671 0.15337 0.15735 0.15812 0.16629 0.16946 0.18266 0.19210 0.20895 0.22001 0.22819 0.25321 0.25408 0.25733 0.26152 0.26533 0.26648 0.27846 0.28721 0.29187 0.30056 0.30698 0.31272 0.31749 0.33153 0.33309 0.33803 0.34821 0.36132 0.36318 0.36889 0.37628 0.38493 0.39222 0.39983 0.40520 0.40866 0.42245 0.43109 0.43337 0.44243 0.46053 0.46739 0.48468 0.48923 0.49803 0.52516 0.52713 0.55057 0.56236 0.60013 0.61057 0.61517 0.62382 0.62647 0.63947 0.65512 0.65986 0.68077 0.70577 0.73034 0.74272 0.75559 0.78587 0.80290 0.82904 0.84142 0.88502 0.91404 0.91596 0.92488 0.94491 0.97291 0.98345 1.02620 1.03854 1.05236 1.06999 1.07946 1.09151 1.10834 1.11566 1.13463 1.15778 1.16373 1.22343 1.24950 1.29310 1.30358 1.34501 1.35332 1.47839 1.48389 5.17315 5.18502 5.27912 7.38161 22.31190 22.40600 22.47565 22.52705 22.55431 22.59931 22.61695 22.64469 22.66808 22.67292 22.70006 22.77728 31.44213 31.55374 191.61405 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 S 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 H H 0.157034 -0.383936 -0.096621 0.143382 -0.756591 0.228889 -0.803045 0.487712 -0.781135 -0.251391 -0.384999 -0.373823 -0.221700 -0.221694 -0.238882 0.250617 0.284689 0.262612 0.252356 0.304537 0.234300 0.267041 0.233621 0.258440 0.231962 0.238441 0.224581 0.225832 0.227769 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 S N N C C C C C C C C C C C C 0.157034 -0.079399 -0.096621 0.143382 -0.221285 0.228889 -0.288078 0.487712 -0.046172 0.007049 -0.153037 -0.135381 0.002882 0.004138 -0.011113 0.00000 -7.25550498e-01 1.30622739e+00 7.35329725e-02 2.35895302e+02 7.71892090e+00 1.49491172e+02 -6.43372494e+00 3.91528440e+00 1.03739190e+02 -5.7841 -0.0021 -0.0012 0.0009 4.2585 7.8555 17.6012 23.4092 38.7970 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 16.9205 22.7839 38.7477 40.9771 65.7910 77.8894 111.7234 143.8809 218.2994 233.0354 247.2131 325.6252 326.4885 389.0486 402.4507 474.8537 551.0233 617.3483 618.8180 628.8250 638.4720 653.5743 663.3832 700.4689 724.3241 744.4717 771.7018 777.4625 810.7160 849.7513 871.7280 903.4407 917.3274 922.7626 968.2749 974.6922 989.6122 993.7922 1026.8105 1044.6328 1058.9366 1070.9220 1097.9179 1123.0144 1172.0851 1183.2016 1186.9099 1211.8581 1223.6593 1237.8750 1258.8083 1290.1561 1324.7644 1333.5473 1385.4262 1399.9723 1406.2866 1437.5056 1439.8812 1453.1977 1461.5258 1472.7232 1479.9010 1484.2535 1590.4865 1593.6759 1613.8187 2970.5079 3007.3199 3011.6053 3045.0382 3078.3602 3093.0396 3096.6913 3120.0806 3123.5136 3135.7932 3146.9566 3163.8015 3237.5902 3579.9941 4.9789 3.7398 4.5292 3.7161 5.0072 1.0833 5.6933 6.5730 4.1898 2.6647 3.7852 2.6447 4.7355 2.6747 2.7950 3.7994 5.4408 6.2699 4.3848 3.4542 4.9841 1.3878 3.3987 1.6631 4.6810 4.5192 1.4463 2.3427 3.8971 1.2505 1.5602 1.5835 5.8718 1.4744 1.6746 1.3924 5.3434 1.3657 2.1896 1.4465 1.5846 1.5066 1.6351 1.1083 1.0516 1.7769 1.1128 1.1898 2.6582 1.8469 1.6035 2.4804 1.2784 2.4272 8.6669 4.3364 1.3108 1.3544 2.2060 1.4725 1.1252 1.1143 1.3043 2.3680 5.9620 6.0983 6.1629 1.0386 1.0572 1.0596 1.0982 1.1084 1.0971 1.1042 1.0850 1.0876 1.0921 1.0965 1.1017 1.0985 1.0818 0.0008 0.0011 0.0040 0.0037 0.0128 0.0039 0.0419 0.0802 0.1176 0.0853 0.1363 0.1652 0.2974 0.2385 0.2667 0.5048 0.9733 1.4079 0.9893 0.8048 1.1971 0.3493 0.8812 0.4808 1.4469 1.4757 0.5075 0.8343 1.5091 0.5320 0.6985 0.7615 2.9112 0.7397 0.9251 0.7794 3.0832 0.7947 1.3602 0.9300 1.0469 1.0180 1.1613 0.8236 0.8511 1.4656 0.9236 1.0295 2.3451 1.6674 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