Gaussian 09 GINC-KIMIK2034 CBGUSER 000247965 EM64L-G09RevD.01 28-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 178.12319999999994 0 1 AuxInfo=1/0/N:14,13,11,12,8,9,7,4,6,5,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s5;s1s2s6;s8;s9s11;s1;s13;s3;s7;s8;s9;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8468.inp" -scrdir="/scratch/" chk=000247965.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 000247965 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 11 11 12 13 13 13 14 14 14 10 13 10 5 7 15 5 6 8 9 7 10 16 11 17 12 18 12 19 20 14 21 22 23 24 25 1.3853 1.4684 1.2129 1.4164 1.395 1.0025 1.4328 1.4452 1.4066 1.4066 1.3948 1.4521 1.0813 1.3849 1.0924 1.3857 1.0846 1.4191 1.0893 1.0896 1.514 1.1037 1.1037 1.0963 1.0984 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 7 5 5 6 3 3 4 4 4 7 3 3 6 4 4 11 5 5 12 1 1 2 8 8 12 9 9 11 1 1 1 14 14 21 13 13 13 23 23 24 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 7 15 15 6 8 8 4 9 9 7 10 10 6 16 16 11 17 17 12 18 18 2 6 6 12 19 19 11 20 20 14 21 22 21 22 22 23 24 25 24 25 25 116.3512 108.6749 125.1824 126.1427 106.7543 119.5673 133.6784 107.4996 130.5575 121.9429 107.766 124.6615 127.5726 109.3052 122.8877 127.8071 118.2837 119.2982 122.4181 116.992 121.2363 121.7718 120.4895 110.0172 129.4933 121.5295 119.9014 118.569 121.6846 119.7552 118.5602 103.9967 107.6722 107.6725 113.6211 113.6208 109.7671 111.1694 111.3414 111.3423 108.0049 108.0051 106.7846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 10 7 7 15 15 5 5 15 15 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 10 10 4 4 7 7 4 4 17 17 5 5 18 18 8 8 19 19 1 1 1 21 21 21 22 22 22 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 13 13 13 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 2 6 14 21 22 4 9 4 9 6 16 6 16 3 9 3 9 7 10 7 10 11 17 11 17 12 18 12 18 3 16 3 16 1 2 1 2 12 19 12 19 11 20 11 20 9 20 9 20 23 24 25 23 24 25 23 24 25 -0.003 179.9982 179.9957 -59.1526 59.1443 0.0003 -179.9998 -179.9998 0.0 0.0006 179.9995 -179.9993 -0.0004 -0.001 179.9991 179.9986 -0.0013 0.0013 -179.9989 -179.9982 0.0016 0.0007 -179.9985 -179.9999 0.0009 -179.9991 0.0013 0.0008 -179.9988 -0.0011 180.0 179.9991 0.0002 179.967 -0.0316 -0.0332 179.9681 0.0003 -179.9998 179.9995 -0.0005 0.0002 179.9998 179.9999 -0.0006 -0.0008 179.9997 179.9993 -0.0003 -179.991 -59.515 59.5321 63.2345 -176.2895 -57.2424 -63.2163 57.2597 176.3068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5180 LenP2D= 17713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.87D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00580 0.00787 0.01400 0.01553 0.01602 0.01643 0.01699 0.01702 0.01757 0.01870 0.01886 0.01981 0.01992 0.02039 0.02073 0.02142 0.02155 0.02186 0.05400 0.05645 0.05810 0.05838 0.11030 0.13502 0.14994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16024 0.16158 0.21818 0.22037 0.22374 0.22633 0.23034 0.24481 0.24823 0.25002 0.25620 0.28370 0.31214 0.33273 0.33285 0.33864 0.33865 0.34121 0.34519 0.34774 0.34909 0.34915 0.35482 0.35781 0.35848 0.36934 0.38189 0.41241 0.41650 0.41915 0.43461 0.44564 0.45604 0.46952 0.47122 0.48580 0.48821 0.80251 RFO step: Lambda=-1.90182352D-06. 1 2 0.00119662 0.00000095 0.00000048 0.00000012 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 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 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 2.66632 2.81637 2.38064 2.66192 2.62487 1.92438 2.71415 2.75284 2.68030 2.66630 2.64957 2.76274 2.05471 2.66242 2.06650 2.66488 2.07061 2.69570 2.07041 2.07051 2.88400 2.08914 2.08914 2.08898 2.08582 2.08582 2.01300 1.91522 2.18415 2.18382 1.86510 2.08225 2.33583 1.86943 2.27331 2.14045 1.87080 2.20157 2.21082 1.90423 2.13487 2.24409 2.06609 2.09023 2.12687 2.04275 2.12790 2.11253 2.13611 1.95038 2.19669 2.11939 2.08704 2.07676 2.11545 2.08404 2.08370 1.86481 1.89549 1.89550 1.96197 1.96198 1.88226 1.91680 1.93603 1.93604 1.89068 1.89068 1.89237 0.00006 3.14145 3.14152 -1.02137 1.02122 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14158 3.14159 -0.00001 0.00001 3.14159 -3.14159 -0.00001 0.00000 -3.14158 -3.14158 0.00002 -3.14159 0.00000 0.00000 -3.14159 -0.00001 -3.14159 -3.14158 0.00002 -3.14158 -0.00020 -0.00001 3.14138 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14155 -1.05209 1.05215 1.06396 -3.12975 -1.02551 -1.06387 1.02559 3.12983 -0.00063 0.00006 0.00050 0.00014 0.00005 -0.00009 0.00010 -0.00010 -0.00005 -0.00001 0.00002 -0.00029 -0.00002 0.00006 -0.00001 0.00011 -0.00006 -0.00013 0.00000 -0.00002 -0.00014 -0.00004 -0.00004 -0.00001 -0.00003 -0.00003 0.00034 -0.00006 0.00000 0.00006 0.00004 -0.00001 -0.00003 -0.00003 0.00009 -0.00006 0.00001 0.00013 -0.00013 0.00005 0.00001 -0.00006 0.00005 -0.00001 -0.00004 0.00003 0.00002 -0.00004 0.00008 0.00001 -0.00009 -0.00003 -0.00003 0.00006 0.00001 -0.00004 0.00002 -0.00010 -0.00002 -0.00002 0.00006 0.00006 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 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 -0.00001 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 0.00005 0.00005 0.00005 -0.00005 -0.00005 -0.00005 -0.00028 0.00039 0.00060 0.00000 -0.00008 -0.00015 0.00002 -0.00008 -0.00031 -0.00025 0.00013 -0.00073 -0.00004 0.00000 -0.00006 0.00001 -0.00013 -0.00038 -0.00005 -0.00007 0.00012 -0.00007 -0.00007 0.00006 -0.00017 -0.00018 0.00003 0.00007 0.00003 -0.00011 0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00037 -0.00038 -0.00006 -0.00004 0.00010 -0.00003 0.00016 -0.00012 -0.00002 0.00026 -0.00024 -0.00055 0.00078 -0.00023 0.00009 -0.00027 0.00018 -0.00004 -0.00021 0.00024 0.00032 -0.00007 -0.00007 0.00002 0.00002 -0.00022 -0.00023 0.00005 0.00005 -0.00003 -0.00003 0.00018 0.00002 -0.00001 0.00001 0.00018 -0.00017 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 0.00004 0.00000 0.00004 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 -0.00015 0.00014 -0.00014 -0.00028 0.00001 0.00013 -0.00002 0.00027 -0.00130 -0.00005 0.00044 0.00035 0.00012 -0.00008 0.00030 -0.00025 0.00004 0.00008 0.00002 -0.00047 -0.00001 0.00021 0.00002 0.00032 -0.00009 -0.00012 0.00003 0.00000 -0.00058 -0.00006 -0.00006 -0.00007 0.00002 0.00002 0.00117 -0.00026 -0.00010 0.00036 0.00013 0.00001 -0.00014 -0.00006 0.00031 -0.00025 -0.00008 0.00046 -0.00038 0.00026 0.00013 -0.00039 0.00024 -0.00006 -0.00018 0.00016 0.00003 -0.00020 0.00066 -0.00028 -0.00038 -0.00023 -0.00011 0.00035 0.00008 -0.00017 0.00009 -0.00096 -0.00059 -0.00059 0.00062 0.00062 0.00079 0.00006 0.00015 0.00014 -0.00012 -0.00012 -0.00012 -0.00042 0.00048 0.00002 -0.00012 0.00017 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00043 0.00051 -0.00041 0.00052 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00000 0.00096 0.00094 0.00098 -0.00100 -0.00102 -0.00098 -0.00158 0.00034 0.00104 0.00035 0.00004 -0.00023 0.00032 -0.00033 -0.00027 -0.00017 0.00016 -0.00120 -0.00005 0.00021 -0.00004 0.00033 -0.00022 -0.00050 -0.00002 -0.00007 -0.00047 -0.00013 -0.00013 -0.00001 -0.00015 -0.00015 0.00119 -0.00019 -0.00006 0.00025 0.00015 -0.00002 -0.00013 -0.00009 0.00032 -0.00023 -0.00007 0.00082 -0.00076 0.00020 0.00009 -0.00029 0.00020 0.00009 -0.00030 0.00014 0.00030 -0.00044 0.00011 0.00050 -0.00062 -0.00014 -0.00039 0.00053 0.00004 -0.00037 0.00034 -0.00064 -0.00066 -0.00066 0.00065 0.00064 0.00056 -0.00016 0.00020 0.00019 -0.00015 -0.00015 0.00006 -0.00039 0.00047 0.00003 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00039 0.00051 -0.00037 0.00052 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00019 0.00014 0.00082 0.00066 0.00099 -0.00088 -0.00104 -0.00071 2.66474 2.81671 2.38168 2.66227 2.62491 1.92415 2.71447 2.75252 2.68003 2.66614 2.64973 2.76154 2.05466 2.66262 2.06647 2.66521 2.07039 2.69520 2.07039 2.07043 2.88353 2.08901 2.08901 2.08896 2.08567 2.08567 2.01420 1.91503 2.18408 2.18407 1.86525 2.08224 2.33570 1.86933 2.27363 2.14022 1.87073 2.20239 2.21006 1.90443 2.13496 2.24380 2.06629 2.09033 2.12657 2.04289 2.12820 2.11209 2.13622 1.95089 2.19608 2.11924 2.08665 2.07729 2.11548 2.08367 2.08403 1.86417 1.89483 1.89485 1.96262 1.96262 1.88282 1.91664 1.93623 1.93623 1.89053 1.89053 1.89242 -0.00033 -3.14126 3.14155 -1.02131 1.02122 0.00000 -3.14159 -3.14158 0.00001 -0.00002 -3.14159 3.14157 -0.00001 0.00001 -3.14158 3.14159 0.00000 -0.00003 3.14157 3.14158 -0.00001 0.00000 -3.14158 3.14158 -0.00001 3.14159 0.00000 0.00000 -3.14159 0.00003 -3.14159 -3.14157 0.00001 3.14121 0.00031 -0.00038 -3.14128 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14158 -1.05228 1.05230 1.06479 -3.12909 -1.02452 -1.06475 1.02456 3.12913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000630 0.000093 0.005104 0.001197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.807636e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 11 11 12 13 13 13 14 14 14 10 13 10 5 7 15 5 6 8 9 7 10 16 11 17 12 18 12 19 20 14 21 22 23 24 25 1.411 1.4904 1.2598 1.4086 1.389 1.0183 1.4363 1.4567 1.4184 1.4109 1.4021 1.462 1.0873 1.4089 1.0935 1.4102 1.0957 1.4265 1.0956 1.0957 1.5261 1.1055 1.1055 1.1054 1.1038 1.1038 -DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 10 5 5 7 5 5 6 3 3 4 4 4 7 3 3 6 4 4 11 5 5 12 1 1 2 8 8 12 9 9 11 1 1 1 14 14 21 13 13 13 23 23 24 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 7 15 15 6 8 8 4 9 9 7 10 10 6 16 16 11 17 17 12 18 18 2 6 6 12 19 19 11 20 20 14 21 22 21 22 22 23 24 25 24 25 25 115.3365 109.7338 125.1424 125.1237 106.8626 119.3043 133.8331 107.1103 130.2509 122.6387 107.189 126.1405 126.6706 109.1042 122.3191 128.5766 118.378 119.7615 121.8606 117.041 121.92 121.0391 122.3902 111.7487 125.8611 121.4319 119.5784 118.9897 121.2062 119.4066 119.3872 106.8459 108.6039 108.6043 112.4127 112.4129 107.8454 109.8244 110.9265 110.9272 108.3281 108.3281 108.4245 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 10 10 10 7 7 15 15 5 5 15 15 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 10 10 4 4 7 7 4 4 17 17 5 5 18 18 8 8 19 19 1 1 1 21 21 21 22 22 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 10 10 13 13 13 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 2 6 14 21 22 4 9 4 9 6 16 6 16 3 9 3 9 7 10 7 10 11 17 11 17 12 18 12 18 3 16 3 16 1 2 1 2 12 19 12 19 11 20 11 20 9 20 9 20 23 24 25 23 24 25 23 24 0.0034 -180.008 179.996 -58.5201 58.5116 0.0003 -179.9997 -179.9992 0.0008 0.0001 -180.0003 179.9995 -0.0009 -0.0005 -180.0005 179.9997 -0.0003 0.0005 179.9996 180.0003 -0.0006 0.0002 -179.9992 180.0005 0.0011 180.0002 0.0001 0.0002 -179.9999 -0.0004 -180.0 -179.9995 0.001 180.0006 -0.0113 -0.0005 -180.0124 -0.0001 -180.0 179.9993 -0.0006 0.0 -180.0 -179.9999 0.0001 -0.0001 -180.0 179.9999 -0.0001 -179.9978 -60.2801 60.284 60.9606 -179.3217 -58.7576 -60.9555 58.7622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 0 178.12319999999994 AuxInfo=1/0/N:14,13,11,12,8,9,7,4,6,5,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s5;s1s2s6;s8;s9s11;s1;s13;s3;s7;s8;s9;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.257268 0.000000 4.150130 4.682072 0.000000 3.708697 3.055841 2.297734 0.000000 4.594209 4.412747 1.416412 1.432784 0.000000 2.324849 2.412437 2.275534 1.445170 2.309799 0.000000 2.783724 3.690109 1.395004 2.294367 2.284211 1.394805 0.000000 4.586014 3.206466 3.625392 1.406576 2.453615 2.621953 3.685044 0.000000 5.970298 5.530839 2.564287 2.482720 1.406591 3.656462 3.664506 2.871197 0.000000 1.385338 1.212873 3.688339 2.565944 3.713519 1.452095 2.554230 3.247244 4.994715 0.000000 5.921137 4.578391 4.163629 2.396329 2.769917 3.807590 4.621959 1.384887 2.449505 4.609907 0.000000 6.501688 5.566997 3.752497 2.793646 2.380780 4.207100 4.612873 2.446907 1.385744 5.325508 1.419135 0.000000 1.468412 2.666287 5.617554 4.973859 5.994031 3.688573 4.251366 5.624314 7.341539 2.425137 7.003464 7.748685 0.000000 2.350305 4.131818 6.203349 6.057237 6.863502 4.653739 4.811615 6.899494 8.260346 3.653315 8.253220 8.848691 1.514022 0.000000 4.916982 5.654238 1.002481 3.264624 2.155797 3.241804 2.144908 4.537900 2.919268 4.615478 4.908284 4.256362 6.379699 6.797315 0.000000 2.644256 4.168930 2.180210 3.349384 3.315755 2.227937 1.081285 4.718179 4.657246 2.957984 5.699502 5.673741 4.022615 4.243689 2.575280 0.000000 4.433428 2.608671 4.459547 2.162313 3.442043 2.940649 4.225516 1.092392 3.963500 3.048606 2.175610 3.450051 5.227354 6.623317 5.424040 5.163430 0.000000 6.740662 6.522461 2.893840 3.468501 2.176519 4.483630 4.200942 3.955834 1.084638 5.887752 3.440611 2.163222 8.159560 8.960448 2.870709 5.074041 5.048122 0.000000 6.716565 5.108896 5.252383 3.390628 3.858686 4.742314 5.661185 2.146777 3.417583 5.356434 1.089330 2.163132 7.674241 9.005743 5.992018 6.731396 2.513650 4.318659 0.000000 7.591003 6.595220 4.684722 3.882581 3.378726 5.295776 5.648634 3.415704 2.146221 6.405012 2.163263 1.089608 8.829677 9.938263 5.054362 6.693869 4.330465 2.497727 2.460993 0.000000 2.087695 2.616314 6.028755 5.158950 6.270033 4.002612 4.717957 5.649065 7.564585 2.675218 7.019586 7.859646 1.103732 2.202191 6.834550 4.603827 5.143640 8.429426 7.609310 8.920872 0.000000 2.087700 2.616167 6.028901 5.158681 6.269904 4.002602 4.718242 5.648534 7.564340 2.675163 7.019017 7.859208 1.103734 2.202188 6.834787 4.604385 5.142981 8.429256 7.608621 8.920390 1.805673 0.000000 3.334569 4.814530 7.290128 7.029951 7.906890 5.659176 5.896422 7.773833 9.295230 4.540898 9.146812 9.822718 2.166357 1.096346 7.893492 5.339225 7.392412 10.023564 9.838510 10.910403 2.582535 2.582417 0.000000 2.597240 4.544211 6.042472 6.139545 6.815047 4.723779 4.690055 7.081636 8.211101 3.916943 8.397003 8.890072 2.170028 1.098358 6.552815 4.016587 6.905255 8.843575 9.201613 9.972808 3.112030 2.549685 1.775608 0.000000 2.597396 4.544359 6.042582 6.139949 6.815384 4.723982 4.690025 7.082194 8.211539 3.917114 8.397622 8.890639 2.170037 1.098355 6.552843 4.016240 6.905840 8.843967 9.202303 9.973417 2.549597 3.112040 1.775608 1.763383 0.000000 1.8245290 0.3744093 0.3118901 -9.94488 -9.94383 -9.90850 -9.90767 -9.90742 -9.90091 -9.89542 -9.89497 -9.88629 -1.01108 -0.92753 -0.90990 -0.77379 -0.73622 -0.69768 -0.67586 -0.66081 -0.60640 -0.57037 -0.55795 -0.53597 -0.49881 -0.48817 -0.44707 -0.44226 -0.43217 -0.42577 -0.39086 -0.38927 -0.38702 -0.38489 -0.36494 -0.36012 -0.35051 -0.34045 -0.31689 -0.31358 -0.30392 -0.30131 -0.29073 -0.25352 -0.24323 -0.21809 -0.20858 -0.19351 -0.06256 -0.02928 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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 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 -18.78210 -18.74353 -14.05864 -10.01283 -9.94909 -9.94488 -9.94383 -9.90850 -9.90767 -9.90742 -9.90091 -9.89542 -9.89497 -9.88629 -1.01108 -0.92753 -0.90990 -0.77379 -0.73622 -0.69768 -0.67586 -0.66081 -0.60640 -0.57037 -0.55795 -0.53597 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6.444291 6.972077 0.000000 2.688398 4.223876 2.174054 3.365759 3.319887 2.247074 1.087305 4.749455 4.658001 2.970775 5.741916 5.706896 4.105977 4.440352 2.557670 0.000000 4.532629 2.621143 4.467199 2.178856 3.456237 2.971795 4.256048 1.093547 3.985384 3.122388 2.192563 3.472491 5.312513 6.752977 5.447316 5.210952 0.000000 6.818074 6.557480 2.904081 3.496036 2.196866 4.516831 4.215244 3.987579 1.095719 5.939132 3.468174 2.186938 8.248369 9.141836 2.875220 5.077637 5.081101 0.000000 6.826770 5.135045 5.272157 3.424579 3.886344 4.788164 5.700061 2.170075 3.451251 5.439729 1.095614 2.179497 7.773394 9.159743 6.024164 6.779363 2.527047 4.357611 0.000000 7.699548 6.639358 4.701695 3.922501 3.405225 5.345602 5.681285 3.454823 2.169430 6.487254 2.183876 1.095664 8.939066 10.122024 5.073725 6.725064 4.366859 2.513195 2.495151 0.000000 2.120054 2.676150 6.088436 5.223195 6.339232 4.057077 4.786271 5.719051 7.643289 2.704739 7.113947 7.957155 1.105528 2.199520 6.902351 4.690953 5.220174 8.519181 7.701043 9.027734 0.000000 2.120059 2.676082 6.088589 5.223229 6.339330 4.057128 4.786413 5.719018 7.643382 2.704682 7.113932 7.957197 1.105526 2.199521 6.902538 4.691132 5.220078 8.519304 7.700993 9.027776 1.787026 0.000000 3.394913 4.867772 7.449322 7.139810 8.045820 5.771027 6.060368 7.864116 9.436409 4.588577 9.264386 9.963977 2.166890 1.105439 8.071532 5.544825 7.468463 10.187686 9.939529 11.057668 2.547236 2.547206 0.000000 2.678181 4.662248 6.253879 6.318659 7.017660 4.894750 4.900926 7.251356 8.418237 4.013705 8.596425 9.107761 2.179619 1.103768 6.772581 4.252318 7.063346 9.068059 9.390459 10.196317 3.114326 2.549318 1.790996 0.000000 2.678224 4.662307 6.253798 6.318680 7.017629 4.894761 4.900854 7.251421 8.418210 4.013781 8.596479 9.107774 2.179627 1.103768 6.772461 4.252195 7.063446 9.068005 9.390535 10.196330 2.549297 3.114333 1.790997 1.790728 0.000000 1.8163894 0.3622843 0.3032101 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5167 LenP2D= 17601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.37D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.911099544376 -629.873265500751 0.037834043625 -630.073879045477 -0.200613544726 -630.097646024648 -0.023766979172 -630.172410864541 -0.074764839893 -630.177382993235 -0.004972128694 -630.177866703110 -0.000483709875 -630.177994467045 -0.000127763936 -630.178004808511 -0.000010341466 -630.178072170023 -0.000067361512 -630.178072002710 0.000000167313 -630.178072470584 -0.000000467873 -630.178072523029 -0.000000052446 -630.178072536157 -0.000000013128 -630.178072538324 -0.000000002167 -630.178072538368 -0.000000000044 -630.178072538387 -0.000000000019 -630.178072538396 -0.000000000009 -630.178072538 18 6.276945960211e+02 -3.134975156262e+03 1.044758991260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.39292466e-02 -1.60294258e+00 -7.67653739e-05 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004652393 -0.019744778 -0.000003719 0.008555540 0.071262163 0.000017010 -0.004631045 0.023225750 -0.000003146 -0.000408730 -0.010678666 0.000006562 -0.004017859 -0.004939139 0.000000841 0.006566561 0.004704971 0.000001988 0.003858631 -0.003904768 -0.000004734 -0.015139546 0.006968575 -0.000000603 -0.008662777 -0.014390803 0.000002618 -0.002482636 -0.056251721 -0.000012233 0.014235173 0.005088979 -0.000002880 0.011008549 0.012845274 -0.000002469 0.001148901 -0.001675502 -0.000000422 -0.007276722 -0.002191000 -0.000004255 0.003318767 -0.013708343 0.000002939 -0.002489931 -0.003659821 0.000000539 0.000189385 0.001285199 0.000000472 0.005249303 -0.005603879 0.000000790 0.001794843 0.003901467 -0.000000766 0.004302230 -0.000249251 -0.000000406 -0.003628064 0.002799471 -0.000893408 -0.003626957 0.002797108 0.000894021 -0.005344952 0.002873426 -0.000000583 0.001068544 -0.000374823 -0.004238099 0.001065184 -0.000379889 0.004239944 0.071262163 0.012174305 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -630.185650947918 -630.185667248840 -0.000016300922 -630.185658612023 0.000008636817 -630.185676690498 -0.000018078476 -630.185677512712 -0.000000822213 -630.185677557282 -0.000000044570 -630.185677569249 -0.000000011968 -630.185677569955 -0.000000000706 -630.185677569993 -0.000000000038 -630.185677570000 -0.000000000007 -630.185677570 10 6.271093499438e+02 -3.116320499326e+03 1.035809035714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 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 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 -18.789491 -18.743605 -14.061303 -10.016528 -9.951549 -9.947438 -9.946456 -9.913438 -9.911960 -9.911780 -9.905494 -9.899637 -9.899238 -9.891249 -0.988113 -0.913130 -0.911787 -0.768441 -0.732378 -0.694349 -0.674231 -0.659389 -0.603429 -0.571123 -0.555209 -0.535749 -0.497697 -0.486718 -0.443696 -0.442697 -0.425498 -0.423836 -0.390296 -0.388620 -0.385108 -0.383336 -0.360972 -0.358891 -0.347157 -0.342042 -0.316861 -0.313088 -0.302091 -0.301554 -0.291673 -0.251081 -0.241891 -0.214945 -0.209363 -0.193036 -0.067551 -0.035635 -0.015674 0.040203 0.058684 0.064977 0.093429 0.103430 0.108070 0.114699 0.124403 0.133589 0.148593 0.155478 0.158181 0.166346 0.168057 0.175299 0.188659 0.194915 0.199626 0.207989 0.214481 0.219792 0.249024 0.255357 0.268761 0.274581 0.274872 0.279747 0.288904 0.297152 0.303933 0.311489 0.324868 0.325635 0.342835 0.349694 0.353780 0.363610 0.364196 0.372913 0.374008 0.383863 0.399874 0.415248 0.416245 0.421973 0.440188 0.442868 0.467516 0.474893 0.495626 0.499492 0.519553 0.520137 0.534324 0.551573 0.582171 0.597730 0.608780 0.631901 0.667148 0.693538 0.718814 0.736545 0.759251 0.765223 0.809680 0.818601 0.846297 0.849884 0.871886 0.881818 0.910078 0.933141 0.957489 0.964389 0.989521 0.993006 1.028830 1.060254 1.068653 1.085348 1.085585 1.093478 1.119432 1.141139 1.185884 1.221797 1.250257 1.268656 1.283142 1.318864 1.441580 1.463365 1.693565 1.761814 22.271098 22.482340 22.500185 22.563536 22.578237 22.587878 22.621970 22.655511 22.682263 22.744794 22.793911 31.478826 41.529233 41.570173 29.115965 29.117225 22.045152 15.956135 15.955225 15.959839 15.954099 15.952437 15.955257 15.952719 15.956668 15.955664 15.955421 15.956663 2.472422 1.910510 2.729370 1.564762 1.653267 1.539586 1.680209 1.672760 1.613316 1.521307 1.572600 1.558374 1.395426 1.627708 1.549839 1.586553 1.097289 1.334825 1.106858 1.478289 1.792121 1.592981 1.387634 1.399808 1.473680 1.395640 1.459617 1.208718 1.470194 1.103353 2.100877 1.294770 2.255503 2.466632 1.273623 1.425785 1.826445 1.639055 1.592355 1.252652 1.914392 2.193490 1.160910 1.236607 1.259515 1.215476 1.846882 1.214475 1.235551 1.482822 1.400461 1.266465 1.073715 1.528132 1.780857 1.234977 1.542968 1.377672 1.282939 1.637246 1.118336 1.409948 1.450476 1.411102 1.383220 1.223963 1.606887 1.584026 1.252748 2.034181 1.973878 1.333036 2.054967 2.345082 1.433654 1.825480 1.671383 1.916847 1.373200 2.182253 1.684903 2.335339 1.486068 2.161881 1.478634 2.522879 1.942240 2.074836 1.592044 2.583547 2.051889 1.581802 2.832352 1.960178 1.931885 2.130709 2.911671 2.916502 2.635607 2.709142 2.256590 2.665622 2.393513 2.821090 2.770989 2.445187 2.743650 2.724799 2.956227 2.839404 2.922697 2.944611 2.906013 3.039877 2.940346 2.889569 2.803592 2.754225 2.476038 2.631556 2.643939 2.684245 2.828171 2.614641 2.786724 2.748472 3.035914 3.013672 2.697677 2.858546 3.578608 3.159858 5.067785 5.394756 57.410732 57.405152 57.407584 57.408166 57.403158 57.399797 57.383273 57.400179 57.398034 57.391489 57.381611 80.072336 105.848973 105.840444 6.271093499438D+02 PT562.500S 2018-01-28T04:15:54.000+01:00 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 O O N C C C C C C C C C C C H H H H H H H H H H H -0.284441 -0.240648 -0.407102 0.157830 0.229361 0.111140 -0.329996 -0.387571 -0.354883 0.182170 -0.241863 -0.211094 -0.220098 -0.687097 0.308638 0.287798 0.280728 0.235075 0.228271 0.226669 0.224230 0.224231 0.211292 0.228684 0.228673 0.00000 -9.94744 -9.94646 -9.91344 -9.91196 -9.91178 -9.90549 -9.89964 -9.89924 -9.89125 -0.98811 -0.91313 -0.91179 -0.76844 -0.73238 -0.69435 -0.67423 -0.65939 -0.60343 -0.57112 -0.55521 -0.53575 -0.49770 -0.48672 -0.44370 -0.44270 -0.42550 -0.42384 -0.39030 -0.38862 -0.38511 -0.38334 -0.36097 -0.35889 -0.34716 -0.34204 -0.31686 -0.31309 -0.30209 -0.30155 -0.29167 -0.25108 -0.24189 -0.21495 -0.20936 -0.19304 -0.06755 -0.03564 -0.01567 0.04020 0.05868 0.06498 0.09343 0.10343 0.10807 0.11470 0.12440 0.13359 0.14859 0.15548 0.15818 0.16635 0.16806 0.17530 0.18866 0.19491 0.19963 0.20799 0.21448 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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 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 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 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 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 1.13241 0.85928 0.94910 0.90544 0.96876 1.17448 1.26899 0.16267 0.39570 0.47668 1.13252 0.85918 0.97294 0.86442 1.30676 1.04176 1.02880 0.45694 0.21440 0.39277 1.15914 0.83114 0.82851 0.72570 0.98087 0.99686 1.14066 0.11582 0.16918 0.45748 1.17431 0.81383 0.75141 0.46010 0.89295 0.92499 0.80380 -0.10749 -0.09800 0.22010 1.17433 0.81395 0.76027 0.31258 0.93074 0.82868 0.83321 -0.10540 -0.00311 0.21181 1.17422 0.81392 0.74226 0.45312 0.89673 0.89296 0.86241 -0.09978 -0.11809 0.25718 1.17439 0.81408 0.75773 0.53370 0.84292 0.94554 0.79185 0.10729 0.13392 0.22487 1.17438 0.81403 0.75233 0.56708 0.92856 0.93498 0.74914 0.08283 0.15240 0.22928 1.17433 0.81417 0.74607 0.53176 0.90460 0.93392 0.79385 0.06456 0.13058 0.25957 1.17459 0.81378 0.79848 0.25348 0.85024 0.86185 0.74240 0.06053 0.09437 0.17361 1.17441 0.81416 0.75300 0.52769 0.91397 0.92693 0.76435 -0.00168 0.10927 0.25764 1.17442 0.81418 0.75489 0.52596 0.93602 0.90238 0.76190 0.13049 -0.04045 0.25225 1.17443 0.81423 0.74976 0.59423 0.72058 0.87803 0.97685 0.01927 0.09006 0.19895 1.17422 0.81436 0.72608 0.68130 0.88804 0.89725 0.93301 0.15937 0.17214 0.23155 0.49238 0.19463 0.50953 0.20671 0.51049 0.20906 0.51464 0.25584 0.51574 0.25959 0.51585 0.26041 0.51315 0.26124 0.51315 0.26124 0.50766 0.28177 0.50906 0.26398 0.50906 0.26399 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 O O N C C C C C C C C C C C H H H H H H H H H H H -0.293503 -0.270479 -0.405349 0.163990 0.242949 0.125075 -0.326273 -0.385019 -0.353401 0.176654 -0.239740 -0.212026 -0.216391 -0.677317 0.312993 0.283764 0.280443 0.229519 0.224672 0.223738 0.225612 0.225614 0.210574 0.226953 0.226950 0.00000 7.86918509e-02 -1.64904782e+00 2.01253298e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2000 -4.1915 0.0005 4.1962 -64.8376 -71.7967 -85.5413 -2.0194 0.0022 -0.0009 9.2209 2.2619 -11.4828 -2.0194 0.0022 -0.0009 -7.4001 -39.9782 0.1110 35.8120 3.5009 0.0317 -7.0920 2.8500 0.0404 -0.0033 -3351.5973 -655.4729 -102.3287 -55.8693 -0.1303 -10.8844 0.0284 -0.1947 0.0341 -718.7482 -688.7632 -157.5766 -0.0070 -0.0724 -6.7116 0 -630.1856776 7.499E-9 2.029E-4 6.8555108,1.6816566,-8.5371675,-1.50137,0.0016514,-0.000639 C01 [X(C11H11N1O2)] 0.0786919 -1.6490478 0.0002013 @ 0.000572662 0.000479683 -0.000006123 0.000067367 0.000499788 -0.000009898 -0.000082142 -0.000268589 0.000000267 -0.000127267 0.000027170 -0.000000920 0.000187006 -0.000037042 0.000000297 -0.000083827 0.000399336 -0.000005983 -0.000025389 0.000007464 -0.000002128 -0.000082713 -0.000099450 0.000000309 -0.000057491 -0.000109366 0.000000296 -0.000372729 -0.001202421 0.000024540 0.000200486 -0.000063719 0.000000026 -0.000031360 0.000205419 -0.000000095 -0.000427473 0.000049823 0.000000302 0.000203941 0.000038850 -0.000000646 -0.000000187 0.000098010 0.000000069 -0.000014064 0.000038293 0.000000176 0.000017062 0.000002488 -0.000000242 -0.000014094 0.000065195 0.000000003 -0.000038484 0.000011570 0.000000062 -0.000013964 -0.000034764 -0.000000017 0.000080773 -0.000057482 0.000001732 0.000080462 -0.000057717 -0.000002245 0.000002550 -0.000021604 0.000000248 -0.000020858 0.000014485 0.000029760 -0.000020267 0.000014579 -0.000029791 178.12319999999994 AuxInfo=1/0/N:14,13,11,12,8,9,7,4,6,5,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s5;s1s2s6;s8;s9s11;s1;s13;s3;s7;s8;s9;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000247965 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:14,13,11,12,8,9,7,4,6,5,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s5;s1s2s6;s8;s9s11;s1;s13;s3;s7;s8;s9;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8875.inp" -scrdir="/scratch/" chk=000247965-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 000247965 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.001202 0.000203 0.006723 0.001781 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.502024e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 823.2164310918 162 380 162 50 50 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 25 25 25 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 0 178.12319999999994 AuxInfo=1/0/N:14,13,11,12,8,9,7,4,6,5,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s5;s1s2s6;s8;s9s11;s1;s13;s3;s7;s8;s9;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341408 0.000000 4.190313 4.690810 0.000000 3.777939 3.063071 2.288575 0.000000 4.657078 4.426349 1.408626 1.436268 0.000000 2.378415 2.425352 2.273776 1.456740 2.323532 0.000000 2.828257 3.718722 1.389019 2.301124 2.287991 1.402095 0.000000 4.671937 3.212091 3.626176 1.418354 2.463480 2.644942 3.704561 0.000000 6.042398 5.552893 2.558004 2.497914 1.410947 3.678509 3.669481 2.891867 0.000000 1.410956 1.259782 3.691592 2.602221 3.743310 1.461978 2.559614 3.305018 5.039075 0.000000 6.028641 4.607505 4.177512 2.428216 2.790988 3.851826 4.656625 1.408889 2.471456 4.689588 0.000000 6.603890 5.600462 3.769473 2.827080 2.405945 4.251667 4.644970 2.473060 1.410193 5.398865 1.426503 0.000000 1.490360 2.738259 5.676950 5.041648 6.064525 3.745261 4.318613 5.700727 7.420701 2.451880 7.103768 7.849983 0.000000 2.422518 4.233388 6.369894 6.200401 7.024634 4.791373 4.982543 7.035742 8.425960 3.730762 8.416649 9.026361 1.526146 0.000000 4.956355 5.677785 1.018339 3.272233 2.161625 3.252605 2.143368 4.554481 2.916695 4.626608 4.933325 4.280049 6.444291 6.972077 0.000000 2.688399 4.223876 2.174054 3.365758 3.319887 2.247074 1.087304 4.749454 4.658001 2.970776 5.741916 5.706896 4.105977 4.440352 2.557670 0.000000 4.532629 2.621143 4.467199 2.178856 3.456237 2.971794 4.256049 1.093548 3.985384 3.122388 2.192563 3.472492 5.312513 6.752976 5.447317 5.210951 0.000000 6.818074 6.557480 2.904081 3.496036 2.196865 4.516831 4.215244 3.987579 1.095719 5.939132 3.468174 2.186938 8.248369 9.141836 2.875220 5.077637 5.081101 0.000000 6.826770 5.135045 5.272157 3.424579 3.886344 4.788163 5.700061 2.170074 3.451251 5.439729 1.095614 2.179497 7.773394 9.159742 6.024164 6.779362 2.527048 4.357611 0.000000 7.699547 6.639358 4.701695 3.922500 3.405225 5.345601 5.681285 3.454822 2.169429 6.487254 2.183876 1.095663 8.939066 10.122023 5.073726 6.725063 4.366859 2.513195 2.495150 0.000000 2.120055 2.676150 6.088437 5.223195 6.339232 4.057078 4.786271 5.719051 7.643289 2.704739 7.113947 7.957156 1.105528 2.199520 6.902351 4.690953 5.220173 8.519181 7.701043 9.027734 0.000000 2.120058 2.676081 6.088589 5.223229 6.339330 4.057128 4.786413 5.719019 7.643381 2.704682 7.113932 7.957197 1.105526 2.199521 6.902538 4.691132 5.220077 8.519303 7.700993 9.027776 1.787026 0.000000 3.394913 4.867772 7.449322 7.139810 8.045819 5.771027 6.060368 7.864116 9.436408 4.588577 9.264386 9.963977 2.166889 1.105439 8.071531 5.544825 7.468462 10.187686 9.939529 11.057668 2.547236 2.547206 0.000000 2.678181 4.662248 6.253880 6.318659 7.017660 4.894751 4.900927 7.251356 8.418236 4.013706 8.596426 9.107761 2.179619 1.103767 6.772581 4.252318 7.063346 9.068059 9.390459 10.196317 3.114326 2.549318 1.790995 0.000000 2.678224 4.662307 6.253798 6.318680 7.017630 4.894761 4.900855 7.251421 8.418210 4.013782 8.596479 9.107775 2.179628 1.103768 6.772461 4.252195 7.063446 9.068006 9.390535 10.196330 2.549298 3.114333 1.790997 1.790728 0.000000 C11H11NO2 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 0 178.12319999999994 AuxInfo=1/0/N:14,13,11,12,8,9,7,4,6,5,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s5;s1s2s6;s8;s9s11;s1;s13;s3;s7;s8;s9;s11;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8163892 0.3622843 0.3032101 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= 5671 NPrTT= 29247 LenC2= 5167 LenP2D= 17601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.37D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.924207028645 -629.835852589887 0.088354438758 -630.063912558536 -0.228059968650 -630.085137750309 -0.021225191773 -630.174244345261 -0.089106594952 -630.184695581657 -0.010451236396 -630.185389152252 -0.000693570594 -630.185579383935 -0.000190231683 -630.185597663414 -0.000018279480 -630.185674616054 -0.000076952640 -630.185673939984 0.000000676071 -630.185675041369 -0.000001101385 -630.185675030144 0.000000011224 -630.185675060187 -0.000000030043 -630.185675063132 -0.000000002945 -630.185675063203 -0.000000000070 -630.185675063232 -0.000000000029 -630.185675063247 -0.000000000015 -630.185675063 18 6.271093616753e+02 -3.116320503259e+03 1.035809035429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339015. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.18D-15 1.28D-09 XBig12= 3.89D+02 1.27D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.18D-15 1.28D-09 XBig12= 1.62D+02 3.00D+00. 75 vectors produced by pass 2 Test12= 7.18D-15 1.28D-09 XBig12= 9.28D-01 1.01D-01. 75 vectors produced by pass 3 Test12= 7.18D-15 1.28D-09 XBig12= 4.81D-04 2.31D-03. 56 vectors produced by pass 4 Test12= 7.18D-15 1.28D-09 XBig12= 5.94D-08 2.31D-05. 11 vectors produced by pass 5 Test12= 7.18D-15 1.28D-09 XBig12= 6.43D-12 3.35D-07. 2 vectors produced by pass 6 Test12= 7.18D-15 1.28D-09 XBig12= 1.16D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 369 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.801 -5.083 141.024 -0.014 -0.008 62.135 333.605 -7.368 336.815 -0.026 -0.024 93.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1008.100S 2018-01-28T04:20:20.000+01:00 -18.78949 -18.74360 -14.06130 -10.01653 -9.95155 -9.94744 -9.94646 -9.91344 -9.91196 -9.91178 -9.90549 -9.89964 -9.89924 -9.89125 -0.98811 -0.91313 -0.91179 -0.76844 -0.73238 -0.69435 -0.67423 -0.65939 -0.60343 -0.57112 -0.55521 -0.53575 -0.49770 -0.48672 -0.44370 -0.44270 -0.42550 -0.42384 -0.39030 -0.38862 -0.38511 -0.38334 -0.36097 -0.35889 -0.34716 -0.34204 -0.31686 -0.31309 -0.30209 -0.30155 -0.29167 -0.25108 -0.24189 -0.21495 -0.20936 -0.19304 -0.06755 -0.03564 -0.01567 0.04020 0.05868 0.06498 0.09343 0.10343 0.10807 0.11470 0.12440 0.13359 0.14859 0.15548 0.15818 0.16635 0.16806 0.17530 0.18866 0.19491 0.19963 0.20799 0.21448 0.21979 0.24902 0.25536 0.26876 0.27458 0.27487 0.27975 0.28890 0.29715 0.30393 0.31149 0.32487 0.32563 0.34284 0.34969 0.35378 0.36361 0.36420 0.37291 0.37401 0.38386 0.39988 0.41525 0.41624 0.42197 0.44019 0.44287 0.46752 0.47489 0.49563 0.49949 0.51956 0.52014 0.53432 0.55157 0.58217 0.59773 0.60878 0.63190 0.66715 0.69354 0.71881 0.73655 0.75925 0.76522 0.80968 0.81860 0.84630 0.84988 0.87189 0.88182 0.91008 0.93314 0.95749 0.96439 0.98952 0.99301 1.02883 1.06026 1.06865 1.08535 1.08559 1.09348 1.11943 1.14114 1.18588 1.22180 1.25026 1.26866 1.28314 1.31886 1.44158 1.46336 1.69356 1.76181 22.27110 22.48234 22.50019 22.56354 22.57824 22.58788 22.62197 22.65551 22.68226 22.74479 22.79391 31.47883 41.52923 41.57017 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 O O N C C C C C C C C C C C H H H H H H H H H H H -0.293504 -0.270478 -0.405343 0.164005 0.242948 0.125072 -0.326270 -0.385039 -0.353399 0.176651 -0.239740 -0.212028 -0.216392 -0.677314 0.312992 0.283763 0.280445 0.229518 0.224672 0.223739 0.225612 0.225614 0.210573 0.226952 0.226949 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 N C C C C C C C C C C C -0.293504 -0.270478 -0.092351 0.164005 0.242948 0.125072 -0.042507 -0.104594 -0.123882 0.176651 -0.015068 0.011711 0.234835 -0.012839 0.00000 8.54582932e-02 1.64870726e+00 -2.01404591e-04 2.00800742e+02 -5.08303621e+00 1.41024157e+02 -1.43212688e-02 -8.06792413e-03 6.21350357e+01 -4.0182 -0.0010 -0.0005 0.0004 3.3446 8.5697 33.2074 70.0696 85.0170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1739 70.0687 85.0124 95.8030 149.7863 186.2047 222.2643 250.4627 290.5454 301.2173 366.4421 397.6154 425.6875 497.9997 564.8399 574.3698 575.9933 611.7972 627.4205 713.7076 757.6604 759.8916 774.1229 776.3137 798.7463 829.7440 848.5607 864.9659 869.7697 946.2975 981.9502 986.7058 1010.2652 1035.1318 1090.7238 1110.9900 1121.9456 1136.6484 1149.2298 1168.4417 1244.6177 1247.2258 1250.9278 1290.7085 1345.7733 1363.0968 1394.1214 1400.1563 1425.5863 1454.3770 1463.8238 1474.9327 1485.5842 1488.0970 1525.7557 1589.6782 1625.8420 1636.9518 2992.9006 3005.3012 3061.6549 3089.4607 3103.2001 3127.7459 3139.8315 3158.6482 3177.2411 3245.4329 3601.1377 3.0605 2.9013 4.1932 4.4622 3.2750 4.9482 4.0337 1.2514 5.3423 5.1278 3.9013 5.8541 2.9251 5.1857 1.7168 3.1521 6.2999 2.0785 6.8654 4.7430 1.3791 5.6183 7.1498 3.7503 1.1020 3.7542 1.4787 1.4453 4.9085 1.3697 4.5220 1.3058 2.0875 3.0635 1.9174 2.1725 1.6378 1.4664 1.8283 1.1793 1.6293 1.1335 2.6027 2.5429 1.6653 1.8117 3.1586 1.5158 2.4263 3.9604 1.0407 1.0558 2.2777 1.2405 5.5739 6.4601 10.6824 7.4047 1.0357 1.0581 1.1064 1.0985 1.1024 1.0857 1.0910 1.0969 1.0974 1.0990 1.0810 0.0020 0.0084 0.0179 0.0241 0.0433 0.1011 0.1174 0.0463 0.2657 0.2741 0.3087 0.5453 0.3123 0.7577 0.3227 0.6127 1.2315 0.4584 1.5923 1.4234 0.4665 1.9114 2.5244 1.3317 0.4142 1.5229 0.6273 0.6371 2.1878 0.7227 2.5690 0.7490 1.2553 1.9340 1.3440 1.5799 1.2147 1.1163 1.4227 0.9486 1.4870 1.0388 2.3996 2.4960 1.7770 1.9833 3.6169 1.7508 2.9052 4.9357 1.3139 1.3533 2.9618 1.6185 7.6450 9.6184 16.6370 11.6905 5.4658 5.6307 6.1105 6.1777 6.2545 6.2577 6.3369 6.4478 6.5269 6.8202 8.2598 0.1986 3.0193 1.0786 1.2112 2.0283 4.7389 10.7218 0.7730 6.5824 0.2520 8.8636 1.0158 11.7163 2.4920 54.5721 4.7881 1.5004 48.7541 2.4479 1.6613 115.7565 1.6803 6.9757 15.1733 2.1936 5.1943 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