Gaussian 09 GINC-KIMIK2077 CBGUSER 000231472 EM64L-G09RevD.01 3-Jan-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 182.11189999999993 0 1 AuxInfo=1/0/N:8,11,13,5,9,12,14,7,6,10,4,3,1,2/CRV:7.2,8.3,9.3,10.3,11.1,12.1/rA:29OOO1N1CC3C3CCC3CCCC2HHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s1;s2s3s7;s9;s2;s12;s4s7;s5;s5;s8;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31893.inp" -scrdir="/scratch/" chk=000231472.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 14 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 14.0030740 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 2 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 (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 1 1 2 2 3 4 5 5 5 5 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 6 9 10 12 10 14 6 8 15 16 7 10 14 17 18 19 11 20 21 22 23 24 13 25 26 27 28 29 1.3413 1.4765 1.3729 1.4652 1.2151 1.1588 1.507 1.5255 1.1122 1.1207 1.3754 1.4753 1.4174 1.0963 1.0996 1.098 1.5126 1.1037 1.1038 1.0985 1.0994 1.0991 1.5138 1.1041 1.106 1.096 1.0985 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 6 6 6 8 8 15 1 1 5 6 6 10 5 5 5 17 17 18 1 1 1 11 11 20 2 2 3 9 9 9 22 22 23 2 2 2 13 13 25 12 12 12 27 27 28 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 12 8 15 16 15 16 16 5 7 7 10 14 14 17 18 19 18 19 19 11 20 21 20 21 21 3 7 7 22 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 123.3147 117.7594 110.6791 110.1262 109.498 110.3082 109.7161 106.4192 106.4534 128.2531 125.2934 119.9264 124.7054 115.3675 112.1151 111.3284 110.5937 108.1723 107.5764 106.8301 102.4892 108.0554 107.8896 113.1452 113.1372 111.4781 121.4903 110.3153 128.1938 110.8786 111.6936 111.7723 107.7476 107.7643 106.7636 109.7454 108.6675 100.3272 112.8366 113.3365 111.1263 111.5253 111.4023 111.2338 107.7567 107.5744 107.1343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 4 4 14 14 7 7 9 9 -1 -2 180.85 estimate D2E/DX2|estimate D2E/DX2 180.19 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 9 9 6 6 6 12 12 10 10 10 8 8 15 15 16 16 6 6 6 15 15 15 16 16 16 1 1 5 5 6 6 14 14 1 1 1 20 20 20 21 21 21 2 2 2 25 25 25 26 26 26 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 6 6 9 9 9 10 10 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 5 7 11 20 21 3 7 13 25 26 1 7 1 7 1 7 17 18 19 17 18 19 17 18 19 10 14 10 14 2 3 2 3 22 23 24 22 23 24 22 23 24 27 28 29 27 28 29 27 28 29 -179.871 0.2367 -178.6489 -58.9365 61.7207 -3.7861 176.4834 -77.9003 45.9149 162.5475 100.6656 -79.4381 -21.5712 158.3252 -138.2583 41.6381 -57.1284 64.2079 -177.1881 65.0019 -173.6618 -55.0578 -178.0753 -56.739 61.865 176.4721 -3.2131 -3.4013 176.9134 165.1805 -14.5271 -15.1058 165.1866 -178.9711 -58.782 60.7656 64.9302 -174.8807 -55.3332 -63.0715 57.1176 176.6652 -170.1573 -49.7122 69.7449 68.5002 -171.0547 -51.5975 -58.916 61.5291 -179.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 174 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= 6555 NPrTT= 33235 LenC2= 6041 LenP2D= 20041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.12D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00338 0.00353 0.00429 0.00600 0.00702 0.00815 0.01681 0.01833 0.01907 0.02038 0.02560 0.04475 0.05075 0.05238 0.05554 0.05575 0.05638 0.05696 0.05776 0.05784 0.05848 0.05862 0.05877 0.06256 0.09050 0.09706 0.09830 0.11005 0.11592 0.12740 0.13571 0.13763 0.15171 0.15833 0.15931 0.15981 0.16007 0.16014 0.16022 0.16056 0.16177 0.21196 0.21919 0.22378 0.24362 0.24939 0.25066 0.25217 0.25533 0.26390 0.29378 0.30661 0.31157 0.31525 0.32135 0.32575 0.33041 0.33256 0.33288 0.33396 0.33605 0.33732 0.33766 0.33802 0.33880 0.33904 0.33978 0.34090 0.34141 0.34949 0.35762 0.36322 0.42333 0.43498 0.50145 0.54611 0.65583 0.88492 0.99165 1.31230 RFO step: Lambda=-2.05102541D-08. 1 2 0.00069484 0.00000028 0.00000021 0.00000007 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 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 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 2.59942 2.83690 2.63862 2.82436 2.38047 2.26297 2.86075 2.93708 2.08711 2.07870 2.64808 2.82026 2.71643 2.08721 2.08333 2.08654 2.88019 2.08319 2.08578 2.08824 2.08467 2.08470 2.89363 2.08674 2.08151 2.08990 2.08515 2.08400 2.18974 2.03504 1.94889 1.86618 1.92482 1.91236 1.89677 1.91464 1.89179 2.20611 2.18518 2.11003 2.15932 2.01345 1.94028 1.92808 1.91219 1.90740 1.88937 1.88528 1.84502 1.89866 1.89579 1.95704 1.95903 1.90577 2.13996 1.91742 2.22573 1.90808 1.93902 1.93673 1.89249 1.89125 1.89512 1.93136 1.89625 1.80268 1.94488 1.95650 1.92647 1.91407 1.93315 1.93413 1.88968 1.88869 1.90302 3.17326 3.15059 -3.00129 0.12518 3.01317 -1.16515 0.90747 -0.02214 3.13219 -1.49947 0.64107 2.68683 1.59635 -1.53035 -0.49527 2.66122 -2.57601 0.58048 -0.97904 1.14169 -3.06657 1.08518 -3.07727 -1.00236 -3.10611 -0.98538 1.08954 -3.10804 0.06476 0.01599 -3.09439 -3.09298 0.06215 0.01989 -3.10817 3.13814 -1.05707 1.05313 1.07178 -3.12343 -1.01323 -1.08108 1.00690 3.11709 -3.04688 -0.96223 1.15225 1.12435 -3.07417 -0.95970 -1.04465 1.04001 -3.12870 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00002 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00005 0.00005 -0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00008 0.00000 -0.00003 0.00001 -0.00003 -0.00004 0.00006 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00006 0.00002 0.00004 -0.00027 -0.00023 -0.00025 0.00039 0.00039 0.00033 0.00033 0.00034 0.00034 -0.00001 -0.00003 -0.00004 0.00005 0.00003 0.00003 0.00004 0.00002 0.00001 0.00009 0.00012 0.00010 0.00012 -0.00007 -0.00006 -0.00009 -0.00008 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00006 -0.00005 -0.00006 -0.00009 -0.00002 -0.00009 -0.00015 -0.00008 -0.00015 -0.00014 -0.00008 -0.00014 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00008 -0.00007 -0.00004 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00004 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00006 -0.00001 0.00005 -0.00004 -0.00009 0.00005 0.00004 0.00002 -0.00001 -0.00001 -0.00008 0.00001 0.00022 -0.00004 0.00010 0.00011 0.00006 0.00019 0.00014 -0.00001 -0.00006 -0.00009 0.00022 0.00048 0.00022 0.00048 0.00027 0.00053 0.00003 0.00006 0.00006 0.00000 0.00002 0.00002 0.00001 0.00004 0.00004 0.00025 0.00001 -0.00005 -0.00029 -0.00036 -0.00041 -0.00014 -0.00019 -0.00018 -0.00016 -0.00016 -0.00016 -0.00014 -0.00014 -0.00013 -0.00012 -0.00012 -0.00024 -0.00025 -0.00020 -0.00018 -0.00018 -0.00013 -0.00015 -0.00015 -0.00010 -0.00002 0.00002 -0.00003 -0.00001 -0.00003 0.00003 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00007 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00005 0.00000 0.00002 -0.00001 -0.00004 0.00004 0.00001 -0.00002 -0.00002 0.00006 -0.00004 0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00005 -0.00001 0.00005 0.00000 0.00003 -0.00004 -0.00004 -0.00002 0.00000 0.00021 -0.00005 0.00013 0.00013 0.00012 0.00021 0.00018 -0.00028 -0.00028 -0.00034 0.00061 0.00087 0.00055 0.00081 0.00061 0.00087 0.00002 0.00002 0.00002 0.00005 0.00005 0.00004 0.00005 0.00005 0.00005 0.00035 0.00013 0.00004 -0.00017 -0.00043 -0.00046 -0.00023 -0.00026 -0.00020 -0.00017 -0.00019 -0.00019 -0.00016 -0.00018 -0.00019 -0.00017 -0.00018 -0.00033 -0.00027 -0.00029 -0.00033 -0.00026 -0.00028 -0.00029 -0.00023 -0.00025 2.59940 2.83692 2.63859 2.82435 2.38044 2.26300 2.86076 2.93704 2.08711 2.07870 2.64808 2.82033 2.71644 2.08721 2.08332 2.08654 2.88019 2.08318 2.08578 2.08824 2.08467 2.08470 2.89359 2.08675 2.08152 2.08990 2.08515 2.08402 2.18979 2.03505 1.94892 1.86617 1.92478 1.91240 1.89679 1.91462 1.89177 2.20617 2.18514 2.11006 2.15934 2.01341 1.94030 1.92807 1.91222 1.90740 1.88935 1.88527 1.84500 1.89866 1.89579 1.95705 1.95905 1.90576 2.13998 1.91737 2.22575 1.90806 1.93903 1.93670 1.89252 1.89127 1.89511 1.93137 1.89624 1.80269 1.94489 1.95654 1.92642 1.91406 1.93320 1.93414 1.88971 1.88866 1.90298 3.17324 3.15059 -3.00108 0.12513 3.01330 -1.16502 0.90759 -0.02193 3.13237 -1.49975 0.64078 2.68649 1.59696 -1.52948 -0.49472 2.66203 -2.57540 0.58135 -0.97902 1.14172 -3.06656 1.08523 -3.07722 -1.00232 -3.10606 -0.98533 1.08958 -3.10769 0.06490 0.01604 -3.09456 -3.09341 0.06168 0.01966 -3.10844 3.13794 -1.05724 1.05294 1.07159 -3.12359 -1.01341 -1.08127 1.00673 3.11691 -3.04722 -0.96249 1.15197 1.12403 -3.07443 -0.95997 -1.04494 1.03978 -3.12895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.002722 0.000695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.626027e-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 1 1 2 2 3 4 5 5 5 5 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 6 9 10 12 10 14 6 8 15 16 7 10 14 17 18 19 11 20 21 22 23 24 13 25 26 27 28 29 1.3756 1.5012 1.3963 1.4946 1.2597 1.1975 1.5138 1.5542 1.1045 1.1 1.4013 1.4924 1.4375 1.1045 1.1024 1.1042 1.5241 1.1024 1.1037 1.105 1.1032 1.1032 1.5312 1.1043 1.1015 1.1059 1.1034 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 6 6 6 8 8 15 1 1 5 6 6 10 5 5 5 17 17 18 1 1 1 11 11 20 2 2 3 9 9 9 22 22 23 2 2 2 13 13 25 12 12 12 27 27 28 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 12 8 15 16 15 16 16 5 7 7 10 14 14 17 18 19 18 19 19 11 20 21 20 21 21 3 7 7 22 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 125.463 116.5995 111.6634 106.9242 110.2841 109.57 108.677 109.7008 108.3915 126.4007 125.2016 120.8958 123.7201 115.3621 111.1697 110.4709 109.5603 109.2862 108.253 108.0187 105.7121 108.7852 108.6205 112.1303 112.2442 109.1925 122.6108 109.8599 127.5247 109.325 111.0977 110.9663 108.4319 108.3607 108.5823 110.6591 108.6473 103.2859 111.4337 112.0991 110.3789 109.6679 110.7613 110.8175 108.2707 108.214 109.035 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 4 14 7 9 -1 181.8143 -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 9 9 6 6 6 12 12 10 10 10 8 8 15 15 16 16 6 6 6 15 15 15 16 16 16 1 1 5 5 6 6 14 14 1 1 1 20 20 20 21 21 21 2 2 2 25 25 25 26 26 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 6 6 9 9 9 10 10 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 5 7 11 20 21 3 7 13 25 26 1 7 1 7 1 7 17 18 19 17 18 19 17 18 19 10 14 10 14 2 3 2 3 22 23 24 22 23 24 22 23 24 27 28 29 27 28 29 27 28 -171.9615 7.172 172.6418 -66.7582 51.9942 -1.2684 179.4616 -85.9133 36.7304 153.944 91.4641 -87.6824 -28.377 152.4765 -147.5947 33.2588 -56.0948 65.4143 -175.7018 62.1761 -176.3148 -57.4309 -177.9671 -56.4581 62.4259 -178.0775 3.7106 0.9163 -177.2956 -177.2145 3.5608 1.1396 -178.0851 179.8023 -60.5654 60.3399 61.4086 -178.9592 -58.0538 -61.9412 57.691 178.5963 -174.5736 -55.1315 66.0192 64.4207 -176.1372 -54.9865 -59.8541 59.5881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:8,11,13,5,9,12,14,7,6,10,4,3,1,2/CRV:7.2,8.3,9.3,10.3,11.1,12.1/rA:29OOO1N1CC3C3CCC3CCCC2HHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s1;s2s3s7;s9;s2;s12;s4s7;s5;s5;s8;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.774145 0.000000 4.267004 2.259209 0.000000 3.835619 3.247786 4.654166 0.000000 2.283687 4.309115 2.825273 5.002575 0.000000 1.341344 3.606327 2.934811 3.549989 1.506976 0.000000 2.444497 2.338289 2.422710 2.576159 2.560844 1.375437 0.000000 3.202359 4.599897 3.244679 5.631372 1.525537 2.494375 3.282937 0.000000 1.476469 5.195700 5.257121 3.240831 3.718784 2.480855 3.007794 4.539835 0.000000 3.753313 1.372902 1.215075 3.467423 2.983422 2.468360 1.475253 3.459631 4.477417 0.000000 2.331028 6.681724 6.535436 4.657817 4.530766 3.633190 4.433999 5.299262 1.512557 5.877742 0.000000 6.123213 1.465238 2.703715 4.587874 5.299503 4.877000 3.710578 5.455446 6.639366 2.430155 8.114856 0.000000 6.689069 2.436624 3.156390 5.128859 5.857861 5.470074 4.342562 6.312858 7.185415 3.102297 8.639161 1.513776 0.000000 3.015639 2.581329 3.598263 1.158830 3.880017 2.474032 1.417402 4.542127 2.855173 2.444809 4.365257 4.025066 4.625649 0.000000 2.323334 5.352638 3.830393 5.678420 1.112239 2.159056 3.425746 2.177643 3.776750 4.018141 4.232964 6.363201 6.818394 4.619329 0.000000 3.148156 4.090266 2.184991 5.321962 1.120700 2.157393 2.786233 2.176415 4.501241 2.724941 5.403688 4.856500 5.206316 4.174746 1.788216 0.000000 3.072415 5.131117 4.142611 5.660204 2.188213 2.750968 3.630334 1.096267 4.256666 4.110531 4.850290 6.118228 7.089096 4.676932 2.574180 3.106703 0.000000 3.772121 3.884106 2.722519 5.397726 2.180980 2.796474 3.111814 1.099615 4.966213 2.929376 5.937495 4.601717 5.601723 4.328817 3.099058 2.506641 1.778444 0.000000 4.080449 5.438891 3.792763 6.700774 2.170515 3.451308 4.280457 1.097974 5.482879 4.277357 6.093605 6.116041 6.901571 5.592786 2.489189 2.527853 1.770399 1.764607 0.000000 2.099573 5.004070 5.205385 2.829093 4.100444 2.770032 2.974338 5.139509 1.103687 4.379917 2.195064 6.417264 6.762472 2.588151 4.212603 4.656754 5.048253 5.476115 6.081915 0.000000 2.097505 4.951048 5.364976 2.814018 4.103641 2.785343 3.010801 4.617989 1.103781 4.447054 2.195038 6.412244 7.140393 2.596527 4.367595 4.932452 4.206084 4.869478 5.641294 1.824433 0.000000 3.321686 7.296781 7.400925 4.858766 5.575191 4.556459 5.166818 6.317338 2.163097 6.638205 1.098545 8.752028 9.261910 4.823236 5.323052 6.423426 5.823011 6.889373 7.147763 2.581938 2.570084 0.000000 2.569971 7.057440 6.791834 5.283562 4.533301 3.864063 4.812457 5.028514 2.173891 6.205906 1.099380 8.472698 9.134295 4.903197 4.173698 5.533109 4.396907 5.739241 5.748076 3.110301 2.546142 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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 H 1S|2S|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 1.13233 0.85929 0.95115 0.88371 1.09849 1.09784 1.25079 0.24991 0.25196 0.44425 1.13233 0.85932 0.94704 0.89050 0.99832 1.21589 1.22917 0.16938 0.38745 0.43064 1.13242 0.85924 0.96777 0.84684 1.28299 1.07535 1.06244 0.41484 0.23399 0.36208 1.16031 0.82970 0.93981 0.75173 0.81842 1.07772 0.85998 0.19749 0.16284 0.22069 1.17421 0.81420 0.72124 0.68982 0.96442 0.83212 0.89769 0.19030 0.08562 0.13123 1.17453 0.81376 0.78711 0.30642 0.81704 0.94325 0.74029 0.00971 -0.11396 0.15483 1.17408 0.81407 0.73414 0.40442 0.90389 0.86922 0.93273 -0.02107 -0.01863 0.26467 1.17422 0.81435 0.72759 0.67826 0.93696 0.91151 0.87182 0.23347 0.20815 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22.6940 6.6709 -0.4028 -707.2230 -558.7882 -247.7731 13.1095 -8.5251 31.7351 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 0 182.11189999999993 AuxInfo=1/0/N:8,11,13,5,9,12,14,7,6,10,4,3,1,2/CRV:7.2,8.3,9.3,10.3,11.1,12.1/rA:29OOO1N1CC3C3CCC3CCCC2HHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s1;s2s3s7;s9;s2;s12;s4s7;s5;s5;s8;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.843212 0.000000 4.361069 2.330732 0.000000 3.861452 3.247778 4.772899 0.000000 2.344755 4.415270 2.851379 5.078827 0.000000 1.375554 3.679853 2.986947 3.617819 1.513842 0.000000 2.478617 2.364911 2.470695 2.634629 2.588647 1.401302 0.000000 3.200784 4.976599 3.239528 5.839709 1.554234 2.538601 3.412776 0.000000 1.501225 5.267947 5.386323 3.285425 3.802388 2.557728 3.083066 4.514197 0.000000 3.821493 1.396296 1.259691 3.526611 3.040667 2.517668 1.492416 3.644086 4.570067 0.000000 2.411615 6.776212 6.698688 4.696239 4.666881 3.744795 4.532788 5.236312 1.524133 5.999684 0.000000 6.217375 1.494588 2.758284 4.635883 5.407881 4.962844 3.758393 5.818022 6.743232 2.460132 8.241522 0.000000 6.834044 2.488644 3.337354 5.376059 5.894803 5.579647 4.483856 6.559422 7.441238 3.229913 8.920741 1.531243 0.000000 3.017806 2.582660 3.680664 1.197511 3.918079 2.503284 1.437472 4.702348 2.892792 2.476179 4.412014 4.071312 4.834853 0.000000 2.354413 5.378815 3.876416 5.672311 1.104452 2.117776 3.399951 2.187561 3.842431 4.036373 4.398115 6.408721 6.770412 4.583659 0.000000 3.235364 4.090375 2.233973 5.359611 1.100000 2.157847 2.775956 2.172698 4.634348 2.730998 5.615330 4.866066 5.150228 4.177353 1.802475 0.000000 3.001050 5.563406 4.136135 5.893044 2.208040 2.780909 3.770053 1.104502 4.133401 4.307466 4.634341 6.538383 7.396171 4.855607 2.557298 3.099463 0.000000 3.760736 4.377044 2.678198 5.651734 2.197622 2.842567 3.266578 1.102449 4.921598 3.158538 5.836875 5.072590 5.962699 4.530040 3.103189 2.493343 1.799909 0.000000 4.085959 5.803339 3.795675 6.895199 2.187211 3.485008 4.394104 1.104150 5.468517 4.452868 6.049641 6.481951 7.101838 5.737968 2.502297 2.519039 1.789699 1.785388 0.000000 2.129494 5.097006 5.524725 2.792416 4.259912 2.909780 3.124551 5.219174 1.102376 4.584575 2.191826 6.580660 7.126930 2.622300 4.308356 4.905771 5.010915 5.569457 6.167295 0.000000 2.128396 4.985315 5.322302 2.913862 4.134804 2.817398 3.020273 4.563860 1.103746 4.430802 2.194286 6.445806 7.337204 2.635042 4.411351 4.960630 4.112886 4.760715 5.603739 1.798188 0.000000 3.385704 7.330222 7.529441 4.844474 5.696204 4.646145 5.229631 6.239352 2.158433 6.715706 1.105050 8.818245 9.530415 4.828153 5.483107 6.618473 5.602072 6.758534 7.093146 2.534657 2.540499 0.000000 2.665390 7.149207 6.835573 5.352163 4.640811 3.950069 4.876674 4.898464 2.179537 6.267639 1.103160 8.569794 9.352303 4.950457 4.359879 5.686454 4.116191 5.539858 5.644927 3.108530 2.539716 1.791359 0.000000 2.661529 7.222782 6.987820 5.285809 4.745821 4.010838 4.937078 5.506114 2.177897 6.371679 1.103175 8.666463 9.183691 4.940784 4.249455 5.632198 5.005524 6.240426 6.196573 2.537519 3.109527 1.790569 1.791529 0.000000 6.359996 2.123343 2.435417 5.312774 5.234864 5.042801 4.013059 5.390990 7.042740 2.583530 8.490021 1.104257 2.190861 4.598150 6.285825 4.664321 6.162770 4.534238 5.947529 7.040293 6.714821 9.143909 8.685483 8.933329 0.000000 6.857315 2.050301 3.746330 4.708479 6.294035 5.689634 4.386590 6.629172 7.189630 3.277723 8.702853 1.101489 2.197055 4.391583 7.308133 5.853329 7.248960 5.827223 7.357849 6.993631 6.766202 9.171011 9.049339 9.215737 1.811015 0.000000 7.895794 3.442182 4.148935 6.378874 6.831386 6.614274 5.533162 7.385429 8.521837 4.208702 10.004293 2.169725 1.105929 5.884471 7.722703 6.033723 8.257874 6.716542 7.849848 8.223821 8.379307 10.613788 10.408395 10.278812 2.557130 2.535948 0.000000 6.905308 2.715032 4.013324 5.036549 6.283325 5.768060 4.609411 7.120931 7.348626 3.619264 8.830216 2.181758 1.103415 4.687130 7.081297 5.606963 7.891376 6.615548 7.741288 6.880738 7.289910 9.354692 9.379195 9.061315 3.105987 2.549610 1.790460 0.000000 6.473510 2.802025 2.876982 5.646712 5.283630 5.192437 4.311186 6.031718 7.262258 3.055438 8.679304 2.182009 1.102805 4.929260 6.086820 4.416676 6.951905 5.547031 6.460879 6.988239 7.290854 9.384203 9.084267 8.838448 2.513314 3.110013 1.789326 1.796509 0.000000 1.0430158 0.3985511 0.3050686 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= 166 166 166 166 166 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 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= 6555 NPrTT= 33235 LenC2= 6001 LenP2D= 19810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.25D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -669.264023223893 -669.212772154227 0.051251069666 -669.454860070290 -0.242087916062 -669.504298407530 -0.049438337240 -669.582903002602 -0.078604595073 -669.588309065330 -0.005406062728 -669.588670926294 -0.000361860964 -669.588847000045 -0.000176073750 -669.588855132048 -0.000008132004 -669.588858045547 -0.000002913498 -669.588947109490 -0.000089063943 -669.588947297940 -0.000000188450 -669.588947280669 0.000000017271 -669.588947331968 -0.000000051299 -669.588947337878 -0.000000005911 -669.588947338413 -0.000000000535 -669.588947338425 -0.000000000013 -669.588947338449 -0.000000000023 -669.588947338446 0.000000000002 -669.588947338 19 6.671424433473e+02 -3.379920435985e+03 1.135062985796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.81286967e-01 -7.15924006e-01 1.48404652e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 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 -0.013135664 0.005766638 -0.001222717 -0.006781869 0.018992179 -0.008586497 0.012881790 -0.061028877 0.025002062 0.002908440 0.083567794 -0.017177951 0.012245530 -0.009526423 0.020513979 -0.001111959 -0.022730463 0.013142754 0.005669894 0.001521756 -0.002042427 0.004315655 -0.008477400 -0.008079710 -0.005670890 -0.000020296 -0.000073363 -0.009723507 0.038203965 -0.016718471 -0.009805080 0.006309857 0.000198932 0.003829977 0.003501298 -0.009986514 0.003004334 -0.000964838 0.010374468 -0.003124565 -0.067963960 0.012784462 0.001997168 0.006618828 -0.004951382 -0.007101692 0.002046138 -0.008986306 -0.004658936 0.002172171 -0.002798765 0.002443166 0.000792600 -0.001077235 -0.000670978 -0.004209232 0.001327812 -0.001331755 0.003032010 -0.002733682 -0.000934903 0.004200377 0.001959056 -0.001163632 0.004281824 -0.000596603 0.000968807 -0.001385715 -0.003617388 0.001862862 -0.000216904 0.003592893 0.002741261 -0.000369139 0.000333347 0.005493698 -0.004810548 0.002591902 0.005972593 -0.001235574 -0.001599646 -0.000226013 0.004520518 -0.001713015 -0.000893734 -0.002588584 0.000140005 0.083567794 0.015748246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -669.603342435284 -669.603360330349 -0.000017895065 -669.603360313822 0.000000016527 -669.603360384343 -0.000000070521 -669.603360424614 -0.000000040271 -669.603360428285 -0.000000003670 -669.603360428489 -0.000000000204 -669.603360428539 -0.000000000050 -669.603360428563 -0.000000000024 -669.603360429 9 6.663171811425e+02 -3.346278438711e+03 1.118823840000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.826642 -18.804428 -18.760580 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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 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|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 1.13236 0.85932 0.94923 0.89597 1.07940 1.10350 1.24225 0.26339 0.27823 0.44395 1.13241 0.85926 0.95104 0.90508 0.98883 1.17694 1.24683 0.18743 0.36079 0.46126 1.13251 0.85917 0.97151 0.86645 1.28312 1.05131 1.04773 0.43111 0.22888 0.39793 1.16041 0.82965 0.94752 0.77271 0.81197 1.05509 0.84653 0.21463 0.16847 0.23609 1.17423 0.81419 0.72467 0.68658 0.97119 0.82468 0.89289 0.18060 0.08164 0.13320 1.17462 0.81378 0.78690 0.34823 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20 21 22 23 24 25 26 27 28 29 O O O N 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 -0.247582 -0.269852 -0.269716 -0.043062 -0.483878 0.360007 -0.031936 -0.686673 -0.238815 0.191228 -0.685938 -0.257597 -0.666446 -0.187145 0.227352 0.263968 0.219056 0.251022 0.226570 0.248453 0.240269 0.219901 0.230108 0.232653 0.231817 0.228931 0.217296 0.233183 0.246824 0.00000 -5.78444834e-01 -6.92030279e-01 1.13811937e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4703 -1.7590 0.2893 2.3107 -64.2798 -95.7401 -82.4912 -2.1901 -0.5787 1.1854 16.5573 -14.9031 -1.6542 -2.1901 -0.5787 1.1854 30.4459 -47.5578 -56.7774 -22.0609 24.9097 -22.3545 1.3145 -2.1148 -13.7891 -0.3587 -2937.0222 -1388.5824 -257.5445 19.5171 -7.3355 84.5914 2.3792 -2.0686 -4.0411 -742.9229 -584.3148 -249.3823 5.6859 -6.7316 24.1938 0 -669.6033604 8.679E-9 9.188E-6 12.3099136,-11.0800653,-1.2298484,-1.6283123,-0.4302697,0.88135 C01 [X(C10H15N1O3)] -0.5784448 -0.6920303 0.1138119 @ 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-0.000000434 0.000003351 -0.000001275 0.000001980 0.000005374 -0.000001839 0.000002540 0.000005954 182.11189999999993 AuxInfo=1/0/N:8,11,13,5,9,12,14,7,6,10,4,3,1,2/CRV:7.2,8.3,9.3,10.3,11.1,12.1/rA:29OOO1N1CC3C3CCC3CCCC2HHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s1;s2s3s7;s9;s2;s12;s4s7;s5;s5;s8;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000231472 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:8,11,13,5,9,12,14,7,6,10,4,3,1,2/CRV:7.2,8.3,9.3,10.3,11.1,12.1/rA:29OOO1N1CC3C3CCC3CCCC2HHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s1;s2s3s7;s9;s2;s12;s4s7;s5;s5;s8;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-323.inp" -scrdir="/scratch/" chk=000231472-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 14 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 14.0030740 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 2 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 (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| 0.000100 0.000026 0.034370 0.011886 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.866502e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 891.5340802181 170 396 170 53 53 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 0 182.11189999999993 AuxInfo=1/0/N:8,11,13,5,9,12,14,7,6,10,4,3,1,2/CRV:7.2,8.3,9.3,10.3,11.1,12.1/rA:29OOO1N1CC3C3CCC3CCCC2HHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s1;s2s3s7;s9;s2;s12;s4s7;s5;s5;s8;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.843213 0.000000 4.361069 2.330732 0.000000 3.861452 3.247778 4.772899 0.000000 2.344756 4.415269 2.851378 5.078826 0.000000 1.375554 3.679853 2.986947 3.617819 1.513842 0.000000 2.478618 2.364911 2.470694 2.634629 2.588646 1.401302 0.000000 3.200784 4.976598 3.239527 5.839708 1.554233 2.538601 3.412776 0.000000 1.501224 5.267947 5.386322 3.285424 3.802388 2.557727 3.083066 4.514197 0.000000 3.821494 1.396296 1.259690 3.526611 3.040666 2.517668 1.492416 3.644085 4.570067 0.000000 2.411615 6.776212 6.698687 4.696239 4.666881 3.744794 4.532788 5.236312 1.524133 5.999684 0.000000 6.217375 1.494588 2.758283 4.635883 5.407880 4.962843 3.758392 5.818022 6.743231 2.460131 8.241521 0.000000 6.834044 2.488645 3.337354 5.376059 5.894803 5.579647 4.483856 6.559422 7.441238 3.229913 8.920741 1.531243 0.000000 3.017806 2.582660 3.680664 1.197510 3.918078 2.503284 1.437472 4.702348 2.892792 2.476179 4.412014 4.071312 4.834853 0.000000 2.354414 5.378815 3.876416 5.672312 1.104453 2.117776 3.399951 2.187561 3.842431 4.036373 4.398115 6.408721 6.770412 4.583660 0.000000 3.235365 4.090375 2.233973 5.359611 1.100000 2.157848 2.775956 2.172699 4.634348 2.730998 5.615331 4.866066 5.150228 4.177354 1.802476 0.000000 3.001050 5.563407 4.136135 5.893044 2.208040 2.780909 3.770053 1.104503 4.133401 4.307466 4.634341 6.538383 7.396171 4.855607 2.557298 3.099464 0.000000 3.760736 4.377044 2.678198 5.651735 2.197621 2.842567 3.266578 1.102448 4.921598 3.158538 5.836875 5.072590 5.962700 4.530040 3.103189 2.493343 1.799909 0.000000 4.085959 5.803339 3.795675 6.895199 2.187211 3.485008 4.394104 1.104151 5.468517 4.452867 6.049641 6.481951 7.101839 5.737968 2.502297 2.519039 1.789699 1.785388 0.000000 2.129493 5.097006 5.524725 2.792416 4.259911 2.909779 3.124551 5.219174 1.102376 4.584575 2.191826 6.580659 7.126930 2.622300 4.308355 4.905771 5.010915 5.569456 6.167294 0.000000 2.128396 4.985315 5.322302 2.913861 4.134804 2.817398 3.020273 4.563860 1.103747 4.430802 2.194286 6.445806 7.337204 2.635042 4.411351 4.960631 4.112886 4.760714 5.603739 1.798189 0.000000 3.385703 7.330222 7.529441 4.844474 5.696204 4.646145 5.229631 6.239352 2.158434 6.715706 1.105050 8.818245 9.530416 4.828153 5.483107 6.618473 5.602071 6.758534 7.093146 2.534658 2.540500 0.000000 2.665390 7.149207 6.835573 5.352163 4.640811 3.950068 4.876674 4.898464 2.179538 6.267639 1.103160 8.569793 9.352303 4.950457 4.359879 5.686455 4.116191 5.539858 5.644927 3.108530 2.539716 1.791359 0.000000 2.661529 7.222781 6.987819 5.285808 4.745821 4.010838 4.937078 5.506114 2.177897 6.371679 1.103175 8.666463 9.183691 4.940784 4.249455 5.632198 5.005524 6.240426 6.196573 2.537518 3.109527 1.790569 1.791530 0.000000 6.359996 2.123343 2.435417 5.312774 5.234863 5.042801 4.013059 5.390989 7.042740 2.583529 8.490021 1.104257 2.190861 4.598150 6.285824 4.664320 6.162770 4.534238 5.947529 7.040292 6.714820 9.143909 8.685483 8.933329 0.000000 6.857315 2.050300 3.746330 4.708479 6.294034 5.689634 4.386590 6.629171 7.189629 3.277723 8.702853 1.101489 2.197055 4.391582 7.308133 5.853328 7.248960 5.827223 7.357849 6.993631 6.766201 9.171011 9.049339 9.215737 1.811015 0.000000 7.895794 3.442182 4.148935 6.378874 6.831385 6.614274 5.533161 7.385428 8.521837 4.208702 10.004293 2.169725 1.105929 5.884471 7.722703 6.033722 8.257874 6.716542 7.849848 8.223821 8.379306 10.613788 10.408395 10.278811 2.557129 2.535948 0.000000 6.905309 2.715033 4.013324 5.036549 6.283324 5.768061 4.609411 7.120930 7.348626 3.619265 8.830216 2.181758 1.103414 4.687130 7.081298 5.606963 7.891377 6.615549 7.741288 6.880738 7.289910 9.354692 9.379195 9.061315 3.105987 2.549610 1.790460 0.000000 6.473510 2.802024 2.876981 5.646711 5.283629 5.192437 4.311185 6.031717 7.262257 3.055437 8.679303 2.182008 1.102805 4.929260 6.086820 4.416675 6.951905 5.547031 6.460879 6.988238 7.290853 9.384202 9.084267 8.838447 2.513314 3.110012 1.789326 1.796509 0.000000 C10H15NO3 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 0 182.11189999999993 AuxInfo=1/0/N:8,11,13,5,9,12,14,7,6,10,4,3,1,2/CRV:7.2,8.3,9.3,10.3,11.1,12.1/rA:29OOO1N1CC3C3CCC3CCCC2HHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s1;s2s3s7;s9;s2;s12;s4s7;s5;s5;s8;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0430159 0.3985511 0.3050686 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= 6555 NPrTT= 33235 LenC2= 6001 LenP2D= 19810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.25D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -669.282064191691 -669.374048130599 -0.091983938908 -669.402954761949 -0.028906631350 -669.048559308709 0.354395453241 -669.582620863517 -0.534061554808 -669.600262830746 -0.017641967230 -669.602955605367 -0.002692774621 -669.603271190484 -0.000315585117 -669.603302338916 -0.000031148432 -669.603307721128 -0.000005382212 -669.603397201781 -0.000089480653 -669.603396678395 0.000000523386 -669.603397444721 -0.000000766326 -669.603397435016 0.000000009705 -669.603397469125 -0.000000034110 -669.603397471186 -0.000000002061 -669.603397471355 -0.000000000168 -669.603397471398 -0.000000000043 -669.603397471386 0.000000000013 -669.603397471 19 6.663170431406e+02 -3.346278197975e+03 1.118823677145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148978. 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= 14535 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= 6.89D-15 1.11D-09 XBig12= 2.63D+02 1.20D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.89D-15 1.11D-09 XBig12= 2.47D+02 3.16D+00. 87 vectors produced by pass 2 Test12= 6.89D-15 1.11D-09 XBig12= 1.42D+00 1.01D-01. 87 vectors produced by pass 3 Test12= 6.89D-15 1.11D-09 XBig12= 4.21D-04 1.50D-03. 48 vectors produced by pass 4 Test12= 6.89D-15 1.11D-09 XBig12= 5.93D-08 7.06D-05. 4 vectors produced by pass 5 Test12= 6.89D-15 1.11D-09 XBig12= 6.37D-12 3.26D-07. 1 vectors produced by pass 6 Test12= 6.89D-15 1.11D-09 XBig12= 7.90D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 401 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.240 3.760 142.775 4.104 4.787 83.399 259.265 16.604 295.534 17.532 24.155 132.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1282.500S Wed Jan 3 11:33:43 2018 -18.82664 -18.80443 -18.76059 -14.00666 -10.03791 -10.01247 -9.97072 -9.95624 -9.95508 -9.94751 -9.91101 -9.90507 -9.89303 -9.89262 -1.00813 -1.00087 -0.92985 -0.83083 -0.76600 -0.72425 -0.70013 -0.68995 -0.61957 -0.59662 -0.57185 -0.53974 -0.52543 -0.50322 -0.46739 -0.44888 -0.42301 -0.42158 -0.40765 -0.40258 -0.38941 -0.38055 -0.36817 -0.35988 -0.35741 -0.34517 -0.33948 -0.32842 -0.32496 -0.31783 -0.31574 -0.30759 -0.30239 -0.29859 -0.29352 -0.28205 -0.25515 -0.23020 -0.22142 -0.08983 -0.02975 -0.01995 0.03309 0.05463 0.07600 0.08247 0.09090 0.09509 0.10406 0.10777 0.11093 0.12514 0.14361 0.15032 0.15084 0.15334 0.15762 0.16321 0.16913 0.17065 0.17711 0.17889 0.18381 0.19309 0.19596 0.20086 0.20828 0.22406 0.24582 0.25273 0.25337 0.25874 0.26268 0.27031 0.27538 0.27811 0.28555 0.29447 0.30097 0.30823 0.32365 0.33590 0.33901 0.35182 0.37729 0.37824 0.38910 0.40545 0.41082 0.42531 0.43661 0.44588 0.45150 0.46243 0.46709 0.50991 0.52591 0.53892 0.54390 0.57452 0.60653 0.61904 0.65907 0.70734 0.72961 0.75621 0.81292 0.82023 0.83692 0.86019 0.86382 0.87168 0.87625 0.88227 0.91836 0.92733 0.94443 0.97395 1.00511 1.01980 1.04077 1.05927 1.06725 1.07448 1.07837 1.08500 1.09031 1.09150 1.10169 1.12741 1.13452 1.15181 1.18119 1.21962 1.23277 1.26485 1.28662 1.39725 1.41171 1.69346 1.70319 1.79186 22.31150 22.47747 22.49036 22.54975 22.57621 22.61337 22.61479 22.63009 22.65036 22.70143 31.51147 41.49861 41.53064 41.56982 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N 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 -0.247500 -0.269823 -0.269704 -0.043090 -0.483978 0.359853 -0.031917 -0.686688 -0.238853 0.191235 -0.685877 -0.257604 -0.666440 -0.187111 0.227387 0.263991 0.219074 0.251029 0.226586 0.248461 0.240275 0.219891 0.230099 0.232639 0.231835 0.228928 0.217297 0.233187 0.246820 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 O O O N C C C C C C C C C C -0.247500 -0.269823 -0.269704 -0.043090 0.007400 0.359853 -0.031917 0.010001 0.249882 0.191235 -0.003250 0.203159 0.030864 -0.187111 0.00000 5.27809565e-01 7.31929919e-01 1.10337973e-01 1.68239516e+02 3.76009198e+00 1.42775132e+02 4.10421410e+00 4.78698460e+00 8.33992050e+01 -7.9843 -0.0008 -0.0003 -0.0002 5.7654 11.7530 17.8761 37.5300 63.0810 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 17.6242 37.3577 63.0095 81.7097 93.9774 106.3525 115.4999 128.4682 166.4552 183.0651 210.3989 214.7937 235.5850 247.4709 274.8793 285.8098 327.3860 334.9807 413.0757 444.7878 495.5880 518.2833 536.8833 575.8924 669.5895 730.1651 750.2567 763.5883 801.5267 817.4471 817.9615 853.9373 940.0779 990.9207 1004.6225 1037.6336 1053.9182 1074.4402 1095.6306 1107.4104 1123.0016 1130.9493 1155.6585 1211.9627 1234.5592 1261.1676 1279.3367 1292.5819 1313.0823 1355.5183 1363.6170 1386.9778 1391.2093 1400.6181 1446.8432 1456.7395 1462.0714 1462.6931 1467.3956 1475.0198 1482.3615 1484.3196 1485.0269 1550.2800 1610.6166 2164.1946 2993.6434 2993.7886 2998.3355 3024.1697 3026.8819 3030.1012 3086.9562 3089.3437 3090.5517 3094.8496 3096.7201 3101.1530 3116.4849 3117.8102 3120.6312 4.3787 3.8980 3.2290 4.1109 3.6237 3.4219 2.0070 2.4130 6.9126 1.9593 1.1235 2.6473 1.5294 1.7223 3.4411 4.3266 3.4429 3.4853 2.9406 4.7698 4.7684 8.5438 7.5840 4.8992 6.4926 3.4638 9.2683 1.6543 2.0110 1.1231 1.4285 2.5786 2.5429 2.4062 2.2752 4.7988 2.8357 1.9425 2.1528 2.3427 1.5129 2.4649 1.6871 3.9675 2.7679 1.1496 1.1172 1.5668 1.3599 1.2851 1.3998 1.2279 1.2333 1.2652 1.1407 1.0918 1.0396 1.0430 1.0731 1.0491 1.0641 1.0577 1.0518 6.3501 9.0469 12.6260 1.0353 1.0355 1.0358 1.0580 1.0617 1.0598 1.1004 1.0974 1.1046 1.1028 1.0985 1.0984 1.1027 1.1057 1.1060 0.0008 0.0032 0.0076 0.0162 0.0189 0.0228 0.0158 0.0235 0.1128 0.0387 0.0293 0.0720 0.0500 0.0621 0.1532 0.2082 0.2174 0.2304 0.2956 0.5560 0.6900 1.3522 1.2880 0.9573 1.7151 1.0880 3.0737 0.5683 0.7612 0.4422 0.5631 1.1079 1.3241 1.3921 1.3529 3.0442 1.8558 1.3212 1.5226 1.6927 1.1242 1.8576 1.3275 3.4336 2.4856 1.0773 1.0773 1.5423 1.3815 1.3913 1.5336 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