Gaussian 09 GINC-KIMIK2031 CBGUSER 000228084 EM64L-G09RevD.01 7-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 126.0917 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,3,10,2,1/E:(1,2,3,4)(5,6)/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s1s2s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1766.inp" -scrdir="/scratch/" chk=000228084.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 000228084 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 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 (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 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 26 27 4 5 10 11 6 7 12 8 9 13 14 15 16 17 18 19 20 21 22 23 24 25 1.2203 1.4009 1.0012 1.0079 1.5545 1.5554 1.5246 1.1175 1.5341 1.5326 1.1207 1.5346 1.5298 1.1213 1.0979 1.0938 1.096 1.0963 1.0962 1.0949 1.0936 1.0964 1.0965 1.094 1.1014 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 10 26 4 4 4 5 5 10 3 3 3 6 6 7 3 3 3 8 8 9 4 4 4 14 14 15 4 4 4 17 17 18 5 5 5 20 20 21 5 5 5 23 23 24 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 26 27 27 5 10 11 10 11 11 6 7 12 7 12 12 8 9 13 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 3 3 123.573 119.5984 116.4035 113.0002 108.9417 107.4781 109.6357 107.4198 110.3303 110.4033 111.0429 107.9248 110.0859 108.2882 109.0165 110.2913 112.6426 106.841 110.7151 107.9528 108.1909 111.4227 112.3051 111.004 107.8719 106.6477 107.3199 111.7122 110.8774 111.9617 107.1616 107.6648 107.2166 112.069 110.817 111.8073 107.257 107.9424 106.681 111.6515 111.7646 111.6185 107.4702 107.6975 106.3599 118.2934 125.6984 116.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 26 26 27 27 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 5 5 11 11 3 3 3 7 7 7 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 9 9 9 13 13 13 3 3 3 8 8 8 13 13 13 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 1 3 1 3 6 7 12 6 7 12 6 7 12 8 9 13 8 9 13 8 9 13 1 2 1 2 1 2 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 175.0489 -5.7035 2.8084 -177.944 178.3443 -59.2643 60.167 56.2281 178.6196 -61.9491 -63.3207 59.0708 178.502 175.3273 -60.4196 58.2448 -62.9465 61.3066 179.971 56.9583 -178.7886 -60.1242 49.5856 -129.5986 -74.5433 106.2725 167.3468 -11.8374 -64.0881 57.0621 177.2074 172.9605 -65.8892 54.256 53.8662 175.0165 -64.8383 59.1439 178.6024 -61.7032 -178.2807 -58.8222 60.8722 -59.6323 59.8263 179.5207 -53.834 -173.6103 67.5156 -179.1895 61.0342 -57.8399 62.5569 -57.2193 -176.0934 -173.567 -53.1505 65.8268 -49.5476 70.8688 -170.1539 68.5609 -171.0226 -52.0453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 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= 4465 NPrTT= 21997 LenC2= 4369 LenP2D= 15412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.75D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00307 0.00321 0.00363 0.00394 0.00515 0.00819 0.01584 0.01682 0.03171 0.03534 0.03831 0.04304 0.04682 0.04835 0.04945 0.05119 0.05285 0.05378 0.05403 0.05445 0.05481 0.05540 0.05544 0.05590 0.05641 0.06209 0.14748 0.15757 0.15930 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16011 0.16040 0.16070 0.16222 0.16884 0.17286 0.17632 0.18036 0.18667 0.21656 0.23632 0.26276 0.27576 0.28966 0.29136 0.29259 0.29766 0.30178 0.30962 0.31557 0.31702 0.31974 0.33659 0.33958 0.34009 0.34097 0.34113 0.34133 0.34184 0.34287 0.34302 0.34351 0.34396 0.34563 0.43006 0.46256 0.47871 0.80096 RFO step: Lambda=-1.36510050D-08. 1 2 0.00035372 0.00000005 0.00000004 0.00000002 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 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.39918 2.62293 1.92368 1.92858 2.95346 2.97146 2.91164 2.10385 2.92704 2.92313 2.09262 2.92645 2.92404 2.09657 2.08727 2.09421 2.08924 2.08669 2.08974 2.09379 2.09291 2.08933 2.08916 2.09040 2.08522 2.08774 2.13024 2.06957 2.08322 1.99823 1.90696 1.87382 1.92918 1.85930 1.89242 1.92900 1.96014 1.86812 1.91831 1.88129 1.90455 1.94228 1.98220 1.84698 1.93006 1.86988 1.88621 1.94819 1.93595 1.93009 1.88958 1.87837 1.87916 1.96441 1.92124 1.93903 1.87485 1.88477 1.87619 1.94898 1.92647 1.94211 1.87998 1.88481 1.87879 1.91973 1.93532 1.95228 1.89726 1.88122 1.87614 2.10938 2.14928 2.02452 3.13615 -0.00467 0.01388 -3.12694 -3.05765 -0.90850 1.18135 1.05131 -3.08272 -0.99287 -0.99757 1.15157 -3.04176 3.11253 -0.97910 1.08716 -1.00825 1.18330 -3.03363 1.04424 -3.04740 -0.98114 0.92974 -2.21265 -1.28430 1.85650 2.96686 -0.17553 -1.01671 1.09215 -3.10737 3.09322 -1.08110 1.00257 1.01934 3.12820 -1.07132 1.12082 -3.07147 -0.99527 -3.00722 -0.91633 1.15987 -0.94768 1.14321 -3.06378 -0.92477 -3.01556 1.18282 3.13817 1.04738 -1.03743 1.08650 -1.00429 -3.08911 -3.13345 -1.03433 1.05977 -0.93541 1.16370 -3.02538 1.10621 -3.07786 -0.98376 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00007 -0.00002 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00007 0.00003 0.00004 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00005 -0.00006 -0.00001 0.00007 -0.00003 0.00009 -0.00006 0.00005 0.00024 0.00020 0.00025 0.00021 0.00017 0.00022 0.00027 0.00022 0.00028 0.00010 0.00010 0.00014 0.00013 0.00013 0.00017 0.00010 0.00010 0.00014 0.00018 0.00006 0.00014 0.00003 0.00014 0.00002 -0.00010 -0.00012 -0.00013 -0.00008 -0.00009 -0.00011 -0.00012 -0.00013 -0.00014 -0.00006 -0.00005 -0.00006 -0.00010 -0.00009 -0.00010 -0.00008 -0.00008 -0.00009 0.00008 0.00009 0.00007 0.00007 0.00009 0.00007 0.00007 0.00008 0.00007 0.00011 0.00011 0.00013 0.00013 0.00012 0.00015 0.00009 0.00008 0.00011 0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00005 0.00006 -0.00005 0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00011 0.00003 0.00007 0.00003 0.00005 0.00001 -0.00005 0.00004 -0.00009 0.00001 -0.00004 -0.00006 -0.00001 0.00009 0.00001 -0.00009 0.00001 -0.00005 0.00000 0.00006 0.00007 0.00002 0.00000 0.00002 -0.00004 0.00003 -0.00004 0.00003 -0.00007 -0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00005 -0.00021 -0.00026 0.00006 0.00000 0.00022 0.00018 0.00014 0.00022 0.00019 0.00014 0.00030 0.00026 0.00022 -0.00009 -0.00016 -0.00010 -0.00004 -0.00011 -0.00005 -0.00015 -0.00022 -0.00016 -0.00037 -0.00031 -0.00041 -0.00035 -0.00038 -0.00032 -0.00006 -0.00010 -0.00013 -0.00001 -0.00005 -0.00008 -0.00007 -0.00011 -0.00014 0.00018 0.00019 0.00014 0.00015 0.00016 0.00012 0.00026 0.00027 0.00023 -0.00010 -0.00006 -0.00009 -0.00005 -0.00001 -0.00003 -0.00017 -0.00013 -0.00016 -0.00029 -0.00031 -0.00029 -0.00040 -0.00042 -0.00040 -0.00029 -0.00030 -0.00028 0.00005 -0.00009 -0.00002 0.00000 0.00001 -0.00003 0.00008 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00017 0.00006 0.00011 0.00005 0.00006 -0.00001 -0.00004 0.00006 -0.00013 -0.00001 -0.00003 -0.00006 -0.00004 0.00010 0.00005 -0.00006 0.00000 -0.00004 -0.00001 0.00002 0.00010 -0.00001 -0.00001 0.00002 -0.00003 0.00007 -0.00005 0.00004 -0.00009 -0.00002 0.00005 0.00002 0.00001 -0.00004 -0.00005 0.00002 0.00000 0.00002 0.00005 -0.00003 -0.00004 0.00001 0.00002 -0.00001 0.00005 -0.00003 0.00001 0.00002 -0.00023 -0.00018 0.00000 0.00006 0.00047 0.00038 0.00039 0.00044 0.00035 0.00036 0.00057 0.00048 0.00049 0.00001 -0.00006 0.00004 0.00009 0.00002 0.00012 -0.00005 -0.00012 -0.00002 -0.00019 -0.00024 -0.00026 -0.00032 -0.00024 -0.00030 -0.00017 -0.00022 -0.00027 -0.00009 -0.00014 -0.00019 -0.00019 -0.00024 -0.00029 0.00012 0.00014 0.00008 0.00005 0.00007 0.00002 0.00018 0.00020 0.00014 -0.00003 0.00003 -0.00002 0.00003 0.00008 0.00004 -0.00010 -0.00004 -0.00009 -0.00018 -0.00020 -0.00015 -0.00027 -0.00030 -0.00024 -0.00020 -0.00022 -0.00017 2.39923 2.62284 1.92366 1.92858 2.95346 2.97143 2.91172 2.10381 2.92708 2.92313 2.09262 2.92645 2.92406 2.09658 2.08725 2.09421 2.08925 2.08670 2.08976 2.09379 2.09294 2.08932 2.08916 2.09043 2.08522 2.08772 2.13006 2.06963 2.08333 1.99828 1.90702 1.87381 1.92914 1.85936 1.89229 1.92899 1.96011 1.86806 1.91826 1.88139 1.90460 1.94221 1.98221 1.84694 1.93005 1.86990 1.88631 1.94818 1.93594 1.93011 1.88955 1.87844 1.87912 1.96445 1.92115 1.93902 1.87490 1.88479 1.87620 1.94894 1.92643 1.94213 1.87999 1.88483 1.87884 1.91970 1.93529 1.95229 1.89727 1.88120 1.87619 2.10935 2.14929 2.02454 3.13591 -0.00484 0.01388 -3.12688 -3.05718 -0.90812 1.18174 1.05175 -3.08237 -0.99251 -0.99701 1.15206 -3.04127 3.11254 -0.97916 1.08720 -1.00816 1.18332 -3.03350 1.04418 -3.04752 -0.98116 0.92955 -2.21290 -1.28456 1.85617 2.96662 -0.17582 -1.01687 1.09193 -3.10763 3.09314 -1.08124 1.00238 1.01915 3.12796 -1.07161 1.12094 -3.07133 -0.99519 -3.00717 -0.91626 1.15988 -0.94750 1.14341 -3.06363 -0.92479 -3.01553 1.18280 3.13820 1.04746 -1.03739 1.08640 -1.00434 -3.08919 -3.13363 -1.03454 1.05962 -0.93569 1.16341 -3.02563 1.10601 -3.07808 -0.98393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.001265 0.000354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.419623e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 26 27 4 5 10 11 6 7 12 8 9 13 14 15 16 17 18 19 20 21 22 23 24 25 1.2696 1.388 1.018 1.0206 1.5629 1.5724 1.5408 1.1133 1.5489 1.5469 1.1074 1.5486 1.5473 1.1095 1.1045 1.1082 1.1056 1.1042 1.1058 1.108 1.1075 1.1056 1.1055 1.1062 1.1035 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 10 26 4 4 4 5 5 10 3 3 3 6 6 7 3 3 3 8 8 9 4 4 4 14 14 15 4 4 4 17 17 18 5 5 5 20 20 21 5 5 5 23 23 24 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 26 27 27 5 10 11 10 11 11 6 7 12 7 12 12 8 9 13 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 3 3 122.0535 118.5778 119.3595 114.4901 109.2608 107.3617 110.5341 106.5301 108.4279 110.5233 112.3078 107.0354 109.9108 107.7899 109.1226 111.2842 113.572 105.8243 110.5845 107.1363 108.0717 111.6228 110.9216 110.5863 108.2652 107.6225 107.6682 112.5524 110.0791 111.0985 107.4209 107.9893 107.4976 111.6684 110.3788 111.2748 107.7151 107.9918 107.6466 109.9922 110.8859 111.8574 108.7049 107.7857 107.4946 120.8588 123.1448 115.9963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 26 26 27 27 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 5 5 11 11 3 3 3 7 7 7 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 9 9 9 13 13 13 3 3 3 8 8 8 13 13 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 1 3 1 3 6 7 12 6 7 12 6 7 12 8 9 13 8 9 13 8 9 13 1 2 1 2 1 2 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 179.688 -0.2675 0.7951 -179.1604 -175.1904 -52.0532 67.6862 60.2359 -176.6269 -56.8875 -57.1568 65.9804 -174.2802 178.3351 -56.0985 62.2896 -57.7685 67.7979 -173.814 59.8303 -174.6033 -56.2152 53.27 -126.7757 -73.5849 106.3694 169.9887 -10.057 -58.2531 62.5757 -178.039 177.2287 -61.9425 57.4428 58.4036 179.2324 -61.3822 64.2184 -175.9824 -57.0249 -172.3011 -52.502 66.4556 -54.2981 65.501 -175.5415 -52.9852 -172.7786 67.7704 179.8038 60.0105 -59.4406 62.2517 -57.5417 -176.9927 -179.5335 -59.2629 60.7202 -53.5953 66.6753 -173.3416 63.381 -176.3485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:6,7,8,9,4,5,3,10,2,1/E:(1,2,3,4)(5,6)/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s1s2s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252097 0.000000 2.446328 2.481822 0.000000 2.961248 3.618614 1.554515 0.000000 3.157234 3.442121 1.555420 2.593335 0.000000 3.316670 3.678147 2.536298 1.534107 3.937946 0.000000 4.433684 4.871050 2.544841 1.532580 3.059515 2.513402 0.000000 3.753426 3.375881 2.535709 3.935470 1.534585 5.070653 4.429490 0.000000 3.064404 4.204973 2.567403 3.101364 1.529759 4.494384 3.691784 2.521084 0.000000 1.220265 1.400860 1.524576 2.505887 2.517419 2.918893 3.874003 3.002188 3.027599 0.000000 3.316130 2.546860 1.117538 2.170008 2.170018 2.776314 2.751493 2.720644 3.505063 2.181081 0.000000 2.725469 4.059990 2.178246 1.120674 2.820268 2.165266 2.173474 4.250022 2.725384 2.739154 3.088869 0.000000 4.156135 4.343869 2.164973 2.787723 1.121261 4.207473 2.640165 2.161693 2.160635 3.466989 2.460510 3.140958 0.000000 2.733761 3.269006 2.828741 2.188440 4.264144 1.097912 3.477809 5.261417 4.651056 2.599391 3.214362 2.474594 4.777786 0.000000 3.930767 3.642042 2.783808 2.196287 4.255155 1.093816 2.834491 5.186106 5.112050 3.251814 2.569384 3.097746 4.438882 1.771705 0.000000 4.157896 4.750861 3.498985 2.181722 4.763027 1.095965 2.723336 6.018611 5.159546 3.938782 3.761190 2.538764 4.893361 1.759543 1.763901 0.000000 4.731645 5.277665 2.803236 2.189459 2.710439 3.481816 1.096275 4.086417 3.209142 4.212395 3.114765 2.524683 2.017598 4.339968 3.844515 3.740976 0.000000 5.066932 5.723498 3.504607 2.178933 4.054839 2.756786 1.096163 5.482509 4.442789 4.678839 3.763169 2.513442 3.632860 3.739016 3.190588 2.510347 1.764243 0.000000 4.994824 4.947985 2.826752 2.191523 3.449058 2.788961 1.094915 4.576492 4.415515 4.214401 2.576601 3.103019 2.922795 3.826687 2.670163 3.071489 1.768935 1.763773 0.000000 4.307825 3.352176 2.754094 4.199391 2.193608 5.155143 4.566967 1.093573 3.486749 3.325335 2.474918 4.759569 2.533276 5.420972 5.036989 6.138799 4.344775 5.660737 4.450013 0.000000 4.638587 4.437450 3.495715 4.755121 2.180147 6.015388 5.046554 1.096435 2.784834 4.024463 3.701832 4.962885 2.481248 6.256454 6.170385 6.902989 4.489629 6.067008 5.224025 1.763371 0.000000 3.312202 2.921447 2.861083 4.320427 2.192595 5.295963 5.113048 1.096509 2.774613 2.731020 3.176224 4.512649 3.094152 5.258177 5.463768 6.295862 4.887796 6.129700 5.332835 1.771168 1.759175 0.000000 4.003559 5.026756 3.522415 4.130697 2.184443 5.564042 4.511110 2.707741 1.093952 3.979018 4.335813 3.760014 2.567252 5.743664 6.142861 6.209389 3.829782 5.250490 5.187466 3.742181 2.523450 2.993267 0.000000 2.334124 3.811048 2.789635 3.388701 2.191539 4.547168 4.338388 2.880889 1.101434 2.651489 3.813977 2.877024 3.093463 4.438000 5.230688 5.258470 4.066144 5.039702 5.078264 3.866384 3.286848 2.701118 1.770124 0.000000 3.404500 4.821808 2.883218 2.827539 2.185327 4.245078 3.245105 3.480033 1.095657 3.501204 3.866271 2.198424 2.460036 4.500390 5.001162 4.700267 2.739450 3.778016 4.154365 4.341850 3.744075 3.822310 1.768027 1.758822 0.000000 3.170457 1.001174 2.679254 3.925311 3.579830 3.988291 4.952434 3.295125 4.631567 2.125071 2.320152 4.572887 4.323442 3.787739 3.694462 5.076143 5.350462 5.874059 4.816817 2.949028 4.348283 3.013615 5.383422 4.429838 5.290567 0.000000 2.485427 1.007884 3.411099 4.446947 4.282408 4.366771 5.787247 4.100068 4.841493 2.091164 3.553414 4.749051 5.254844 3.747443 4.378838 5.387176 6.204452 6.585572 5.912106 4.138329 5.098051 3.428899 5.617072 4.255582 5.481737 1.707519 0.000000 1.3983538 1.1857325 0.8539806 -9.89803 -9.87694 -9.87597 -9.87010 -9.86459 -0.96574 -0.81790 -0.75175 -0.70252 -0.63334 -0.61300 -0.60934 -0.54219 -0.51724 -0.49699 -0.46083 -0.44364 -0.41376 -0.39973 -0.38164 -0.36985 -0.35215 -0.34667 -0.33990 -0.33445 -0.32900 -0.32241 -0.30527 -0.29604 -0.28767 -0.28244 -0.26885 -0.26342 -0.22388 -0.19739 -0.01253 0.06251 0.08741 0.10084 0.10947 0.11272 0.11480 0.12155 0.12917 0.14368 0.14839 0.15833 0.16456 0.16626 0.17177 0.17417 0.18684 0.19835 0.20242 0.21207 0.21543 0.22599 0.22843 0.23410 0.24494 0.25990 0.27089 0.27893 0.30245 0.30882 0.32559 0.32973 0.33672 0.34371 0.35623 0.37813 0.39819 0.40418 0.41722 0.43087 0.45624 0.46226 0.47509 0.48456 0.50628 0.51924 0.52862 0.54400 0.56217 0.57535 0.59390 0.61881 0.70568 0.73423 0.75533 0.82510 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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 -18.72691 -14.00776 -9.99499 -9.90494 -9.90250 -9.89803 -9.87694 -9.87597 -9.87010 -9.86459 -0.96574 -0.81790 -0.75175 -0.70252 -0.63334 -0.61300 -0.60934 -0.54219 -0.51724 -0.49699 -0.46083 -0.44364 -0.41376 -0.39973 -0.38164 -0.36985 -0.35215 -0.34667 -0.33990 -0.33445 -0.32900 -0.32241 -0.30527 -0.29604 -0.28767 -0.28244 -0.26885 -0.26342 -0.22388 -0.19739 -0.01253 0.06251 0.08741 0.10084 0.10947 0.11272 0.11480 0.12155 0.12917 0.14368 0.14839 0.15833 0.16456 0.16626 0.17177 0.17417 0.18684 0.19835 0.20242 0.21207 0.21543 0.22599 0.22843 0.23410 0.24494 0.25990 0.27089 0.27893 0.30245 0.30882 0.32559 0.32973 0.33672 0.34371 0.35623 0.37813 0.39819 0.40418 0.41722 0.43087 0.45624 0.46226 0.47509 0.48456 0.50628 0.51924 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1.784852 0.000000 4.159244 5.197972 3.560724 4.155791 2.188222 5.652461 4.361469 2.737606 1.106195 4.137718 4.344496 3.885185 2.522316 5.932336 6.181840 6.269002 3.616987 5.192251 4.920287 3.770976 2.528125 3.067200 0.000000 2.497593 4.013431 2.867699 3.466881 2.197558 4.739668 4.282185 2.856090 1.103452 2.842039 3.879546 2.974501 3.092947 4.727074 5.432554 5.400641 3.922107 5.049146 4.979105 3.864969 3.236016 2.670111 1.795598 0.000000 3.503751 4.916538 2.894469 2.828313 2.210805 4.313852 3.064265 3.517342 1.104785 3.607584 3.857496 2.319615 2.503734 4.680680 5.017002 4.736633 2.444058 3.699390 3.909807 4.386843 3.782688 3.849534 1.786287 1.780760 0.000000 3.235169 1.017968 2.655419 3.859258 3.611275 3.876350 4.958281 3.393321 4.763860 2.112464 2.243713 4.469360 4.265550 3.551307 3.675246 4.970961 5.458257 5.822506 4.817000 2.968574 4.462359 3.207778 5.550260 4.633317 5.359417 0.000000 2.534830 1.020562 3.422491 4.442920 4.326409 4.387622 5.834822 4.133743 5.006242 2.079249 3.535165 4.669255 5.246083 3.671718 4.543725 5.379700 6.294151 6.593027 5.981733 4.091976 5.162120 3.503059 5.834980 4.485986 5.605185 1.759695 0.000000 1.3601747 1.1691178 0.8295666 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= 134 134 134 134 134 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4465 NPrTT= 21997 LenC2= 4361 LenP2D= 15346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.97D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -444.101866828822 -444.119587051541 -0.017720222718 -444.340217831357 -0.220630779816 -444.181813194119 0.158404637238 -444.417731109087 -0.235917914968 -444.444486540225 -0.026755431138 -444.445133897048 -0.000647356823 -444.445206336744 -0.000072439696 -444.445219501207 -0.000013164463 -444.445480691820 -0.000261190612 -444.445481101125 -0.000000409306 -444.445480969753 0.000000131372 -444.445481172361 -0.000000202608 -444.445481181657 -0.000000009296 -444.445481181784 -0.000000000127 -444.445481181807 -0.000000000023 -444.445481181817 -0.000000000010 -444.445481182 17 4.425672171238e+02 -2.220841437121e+03 7.408246751908e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214735. IVT= 74080 IEndB= 74080 NGot= 939524096 MDV= 898539482 LenX= 898539482 LenY= 898521085 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61618010e-01 -2.10219498e-01 -1.30242219e+00 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 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003273364 0.013579657 0.068499379 -0.003148043 -0.007790180 0.001901873 -0.005862224 -0.004122738 -0.000706860 0.000143290 0.000504139 0.005818322 0.000002267 -0.007736405 -0.006056090 -0.001870624 0.004529485 0.006375574 -0.000273857 -0.003933922 0.004361652 0.003853856 -0.003300616 0.001690802 -0.000155601 0.002771886 0.007829876 0.007902955 0.002965480 -0.065624872 0.001091598 0.002127465 0.003887565 -0.000531069 0.001457273 -0.008421305 0.004604460 0.006550319 0.001296060 0.001974718 0.003677227 0.001360607 0.000573148 -0.000398271 -0.009095640 -0.006167114 -0.001838153 0.002170128 0.001311022 -0.005217217 0.001367553 -0.005683162 -0.000054224 0.002768064 -0.000043140 0.001345954 -0.008272501 -0.001514181 0.001316604 -0.008817367 0.003038809 -0.005511447 0.000982685 0.001872513 0.005381431 0.002339734 0.004737722 -0.006694583 -0.000489679 0.000794517 0.001266515 -0.000699340 -0.004938142 -0.002723360 0.003030635 -0.001637322 -0.007346998 -0.015365608 0.003196970 0.009194678 0.007868754 0.068499379 0.011594629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -444.453295479442 -444.453318269873 -0.000022790431 -444.453318268450 0.000000001423 -444.453318316558 -0.000000048109 -444.453318320164 -0.000000003605 -444.453318323069 -0.000000002906 -444.453318323152 -0.000000000083 -444.453318323163 -0.000000000011 -444.453318323 8 4.420836638939e+02 -2.207248673159e+03 7.343581450319e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214735. IVT= 74080 IEndB= 74080 NGot= 939524096 MDV= 898539482 LenX= 898539482 LenY= 898521085 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= 9045 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 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 -18.725479 -14.019672 -9.996870 -9.907861 -9.904044 -9.899405 -9.880615 -9.880035 -9.876345 -9.868542 -0.937657 -0.822209 -0.744699 -0.697955 -0.631188 -0.609798 -0.604920 -0.543106 -0.516943 -0.500351 -0.462940 -0.438757 -0.408091 -0.395636 -0.380248 -0.366921 -0.349159 -0.341129 -0.333832 -0.332569 -0.329492 -0.320758 -0.304898 -0.293918 -0.287288 -0.280544 -0.268516 -0.263918 -0.225238 -0.193091 -0.019315 0.051505 0.084845 0.095616 0.106633 0.111374 0.113563 0.119576 0.126772 0.142157 0.145000 0.156225 0.158901 0.163467 0.167231 0.171400 0.184893 0.193686 0.199638 0.202670 0.209654 0.218748 0.221475 0.228880 0.236005 0.258256 0.268285 0.277269 0.293474 0.308173 0.322290 0.326747 0.334900 0.341665 0.351483 0.376951 0.391543 0.400301 0.408945 0.420708 0.447792 0.451755 0.471614 0.475779 0.493271 0.510380 0.521340 0.527465 0.545479 0.570792 0.586172 0.612304 0.704923 0.736053 0.755839 0.816188 0.818882 0.859965 0.875701 0.901237 0.918748 0.969724 0.980171 0.997182 1.015752 1.052675 1.067369 1.076526 1.089175 1.115036 1.124047 1.133227 1.143237 1.152397 1.185766 1.215711 1.225353 1.238085 1.282773 1.303951 1.337743 1.427871 1.487176 1.767700 22.428349 22.556286 22.573372 22.647983 22.660026 22.662658 22.677521 22.690927 31.462965 41.587436 29.117369 22.045718 15.957827 15.957368 15.959764 15.959468 15.956773 15.956889 15.956665 15.956722 2.474560 2.140686 1.352050 1.355218 1.460087 1.339147 1.356581 1.626553 1.320267 1.398729 1.365393 1.117772 1.108092 0.980324 1.024325 1.448471 1.059770 1.388159 1.306892 1.292041 1.141463 1.385114 1.167052 1.177702 1.233803 1.237783 1.259166 1.373295 2.011431 2.315344 2.151331 1.276104 1.113524 1.228285 1.097786 1.048513 1.052204 1.089886 1.018969 1.408669 1.214453 1.174947 0.908883 0.910097 1.157150 1.032236 1.060263 1.461168 1.307405 1.139077 1.060980 1.150137 1.355610 1.352124 1.325600 1.272210 1.449662 1.594339 1.678022 1.554685 1.549881 1.391685 1.398181 1.548300 1.652437 1.496179 2.103235 1.716463 2.093336 2.594665 2.232583 2.577141 2.262746 2.544975 2.517321 2.426711 2.128418 2.351428 1.964326 1.991392 1.833756 1.848527 2.292390 2.035759 2.258297 2.857031 2.742037 3.006798 2.954919 3.176231 2.843942 3.152343 3.078567 2.708328 2.827417 2.696258 2.714164 2.927181 3.017525 2.706274 2.769393 2.767843 2.647472 2.651438 2.699740 2.716520 2.652743 2.689121 2.637339 2.729789 2.800677 3.062423 3.202959 5.184929 57.412958 57.401558 57.408760 57.397985 57.397429 57.399474 57.382914 57.371854 80.073804 105.842667 4.420836638939D+02 PT1044.300S Sun Jan 7 04:01:02 2018 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 O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.229375 -0.635431 -0.140493 -0.066434 -0.054757 -0.748609 -0.745897 -0.758424 -0.745545 0.175634 0.196447 0.241526 0.208564 0.252111 0.202066 0.214726 0.223541 0.221622 0.209444 0.205170 0.222781 0.237381 0.205198 0.267960 0.218363 0.302353 0.320077 0.00000 -9.89940 -9.88061 -9.88003 -9.87634 -9.86854 -0.93766 -0.82221 -0.74470 -0.69796 -0.63119 -0.60980 -0.60492 -0.54311 -0.51694 -0.50035 -0.46294 -0.43876 -0.40809 -0.39564 -0.38025 -0.36692 -0.34916 -0.34113 -0.33383 -0.33257 -0.32949 -0.32076 -0.30490 -0.29392 -0.28729 -0.28054 -0.26852 -0.26392 -0.22524 -0.19309 -0.01931 0.05151 0.08484 0.09562 0.10663 0.11137 0.11356 0.11958 0.12677 0.14216 0.14500 0.15622 0.15890 0.16347 0.16723 0.17140 0.18489 0.19369 0.19964 0.20267 0.20965 0.21875 0.22148 0.22888 0.23600 0.25826 0.26829 0.27727 0.29347 0.30817 0.32229 0.32675 0.33490 0.34166 0.35148 0.37695 0.39154 0.40030 0.40894 0.42071 0.44779 0.45175 0.47161 0.47578 0.49327 0.51038 0.52134 0.52746 0.54548 0.57079 0.58617 0.61230 0.70492 0.73605 0.75584 0.81619 0.81888 0.85996 0.87570 0.90124 0.91875 0.96972 0.98017 0.99718 1.01575 1.05268 1.06737 1.07653 1.08918 1.11504 1.12405 1.13323 1.14324 1.15240 1.18577 1.21571 1.22535 1.23809 1.28277 1.30395 1.33774 1.42787 1.48718 1.76770 22.42835 22.55629 22.57337 22.64798 22.66003 22.66266 22.67752 22.69093 31.46296 41.58744 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 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13251 0.85919 0.97128 0.85563 1.08946 1.24321 1.04772 0.40165 0.43053 0.23477 1.15916 0.83123 0.82728 0.73321 1.13787 1.01828 0.97668 0.48397 0.27332 0.17924 1.17436 0.81402 0.72470 0.60526 0.87086 0.85065 0.89220 0.04812 0.03873 0.11001 1.17434 0.81415 0.72341 0.56824 0.83665 0.85190 0.91707 0.04082 -0.00695 0.15818 1.17436 0.81413 0.72384 0.57641 0.85668 0.86948 0.87100 0.02758 0.11123 0.03828 1.17426 0.81427 0.72313 0.70995 0.90064 0.89607 0.90590 0.20405 0.19223 0.21144 1.17426 0.81430 0.72366 0.70349 0.90915 0.88466 0.90926 0.22221 0.16679 0.22780 1.17426 0.81429 0.72342 0.70800 0.87766 0.92136 0.90293 0.15874 0.23880 0.21613 1.17424 0.81432 0.72265 0.70486 0.91803 0.92787 0.86406 0.22718 0.23638 0.13387 1.17462 0.81396 0.79107 0.28882 0.74501 0.86479 0.84135 0.15949 0.13432 0.00851 0.51596 0.30243 0.51427 0.23637 0.51839 0.26784 0.51200 0.24222 0.51035 0.29588 0.51118 0.27506 0.51352 0.26022 0.51059 0.27415 0.51034 0.28570 0.51202 0.28969 0.51098 0.27186 0.51088 0.25482 0.51115 0.29104 0.50687 0.23280 0.51331 0.27008 0.49355 0.19664 0.48838 0.18503 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 O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.265945 -0.620247 -0.128914 -0.077811 -0.062997 -0.731947 -0.735563 -0.735589 -0.723469 0.178064 0.181606 0.249357 0.213766 0.245771 0.193767 0.213758 0.226265 0.215267 0.203957 0.198293 0.217160 0.234302 0.197810 0.260330 0.216611 0.309809 0.326590 0.00000 7.45382814e-02 -1.30445975e-01 -1.44202554e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1895 -0.3316 -3.6653 3.6851 -62.8242 -61.2163 -64.6482 2.1787 -3.5693 -7.0043 0.0721 1.6799 -1.7520 2.1787 -3.5693 -7.0043 -5.7617 32.8031 -9.7261 12.2426 9.2037 3.9573 -1.3140 5.6370 -10.5726 -7.0474 -1048.0937 -750.3837 -334.4292 14.0846 -14.2696 38.6246 3.7638 -19.0649 12.1172 -293.4248 -234.8399 -197.5815 3.5721 -21.0401 8.6576 0 -444.4533183 6.463E-9 1.228E-5 0.0535838,1.2489697,-1.3025535,1.6198196,-2.653676,-5.2075229 C01 [X(C8H17N1O1)] 0.0745383 -0.130446 -1.4420255 @ 0.000015513 0.000013098 0.000009878 0.000006175 0.000005442 0.000008903 -0.000008630 -0.000045206 -0.000016625 -0.000012711 0.000007862 0.000013601 -0.000000009 -0.000007983 0.000006554 -0.000003158 0.000014772 0.000000654 0.000008006 -0.000006350 0.000002068 0.000005746 0.000001710 0.000010050 -0.000011601 0.000013865 0.000015785 0.000016638 0.000018699 -0.000058952 -0.000001679 0.000009703 0.000014184 0.000013961 0.000008407 0.000002031 -0.000009327 -0.000001930 -0.000003298 0.000007783 -0.000000340 -0.000009661 -0.000000773 0.000004802 -0.000000423 -0.000001192 0.000005433 -0.000005235 -0.000003404 0.000003712 0.000009300 -0.000008534 0.000018320 0.000012181 -0.000004594 0.000003818 0.000006899 -0.000008233 -0.000012395 -0.000008486 -0.000011873 -0.000010171 0.000000500 -0.000002358 -0.000008228 -0.000005634 -0.000000356 -0.000007435 0.000003683 0.000004334 0.000000846 -0.000006215 0.000004353 0.000004627 0.000001698 -0.000001641 -0.000027562 0.000006729 0.000007566 -0.000007518 -0.000010171 126.0917 AuxInfo=1/0/N:6,7,8,9,4,5,3,10,2,1/E:(1,2,3,4)(5,6)/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s1s2s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000228084 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,3,10,2,1/E:(1,2,3,4)(5,6)/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s1s2s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26649.inp" -scrdir="/scratch/" chk=000228084-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 000228084 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000337 0.000088 0.042539 0.013118 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.897108e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 586.3535628121 134 308 134 40 40 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 27 27 27 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 0 126.0917 AuxInfo=1/0/N:6,7,8,9,4,5,3,10,2,1/E:(1,2,3,4)(5,6)/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s1s2s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312168 0.000000 2.474858 2.485004 0.000000 2.999347 3.610799 1.562902 0.000000 3.190316 3.471885 1.572428 2.636793 0.000000 3.470806 3.685960 2.557196 1.548924 3.986743 0.000000 4.457477 4.918095 2.582780 1.546852 3.070454 2.534529 0.000000 3.743650 3.406998 2.576543 3.993754 1.548613 5.129361 4.505275 0.000000 3.179046 4.342018 2.610125 3.137597 1.547335 4.598371 3.586641 2.545076 0.000000 1.269592 1.387993 1.540772 2.530877 2.558544 2.993164 3.922521 3.016442 3.163653 0.000000 3.338986 2.516446 1.113309 2.172685 2.169826 2.739713 2.846194 2.771702 3.529062 2.167469 0.000000 2.670398 3.988244 2.164021 1.107365 2.909545 2.161833 2.177451 4.314773 2.834484 2.700528 3.068440 0.000000 4.191038 4.315795 2.157512 2.848704 1.109457 4.226477 2.688378 2.154429 2.165688 3.481068 2.411457 3.298580 0.000000 2.926971 3.173108 2.807946 2.209080 4.313074 1.104534 3.509528 5.277682 4.837157 2.627929 3.084047 2.509044 4.793769 0.000000 4.181922 3.775595 2.833951 2.202999 4.277624 1.108208 2.806877 5.253867 5.187820 3.417877 2.556020 3.094848 4.369635 1.793152 0.000000 4.249270 4.744729 3.524181 2.196754 4.819527 1.105577 2.764034 6.087869 5.232564 3.983890 3.765956 2.513513 4.954437 1.783728 1.787215 0.000000 4.719682 5.378657 2.901739 2.218620 2.791660 3.513359 1.104231 4.252819 3.044217 4.283850 3.313948 2.516502 2.227135 4.384607 3.855074 3.756606 0.000000 5.095946 5.732853 3.537630 2.188647 4.116726 2.716664 1.105842 5.586633 4.420127 4.716087 3.817412 2.552043 3.753097 3.739866 3.068392 2.481840 1.781399 0.000000 5.042503 5.004495 2.824622 2.203244 3.344564 2.846652 1.107983 4.558005 4.228675 4.261323 2.641218 3.106236 2.768371 3.865574 2.669257 3.194089 1.789600 1.785299 0.000000 4.278180 3.309368 2.789770 4.265396 2.211644 5.187094 4.708675 1.107521 3.520988 3.294399 2.527472 4.820842 2.527047 5.363142 5.078437 6.203905 4.619639 5.808232 4.506969 0.000000 4.649847 4.490182 3.536374 4.815392 2.193869 6.074791 5.097611 1.105625 2.794699 4.061189 3.744369 5.058128 2.475620 6.295527 6.212914 6.974372 4.629932 6.166856 5.151476 1.787234 0.000000 3.267027 3.000769 2.901556 4.358038 2.205179 5.366255 5.164894 1.105537 2.803752 2.742873 3.245317 4.519255 3.090285 5.287820 5.590664 6.353819 4.993679 6.199258 5.333223 1.790309 1.784851 0.000000 4.159244 5.197972 3.560724 4.155790 2.188222 5.652461 4.361469 2.737606 1.106195 4.137719 4.344496 3.885185 2.522316 5.932337 6.181840 6.269002 3.616987 5.192251 4.920287 3.770976 2.528125 3.067200 0.000000 2.497593 4.013431 2.867699 3.466880 2.197557 4.739667 4.282185 2.856090 1.103452 2.842039 3.879545 2.974501 3.092946 4.727074 5.432553 5.400641 3.922106 5.049146 4.979104 3.864968 3.236016 2.670110 1.795598 0.000000 3.503751 4.916538 2.894469 2.828312 2.210805 4.313850 3.064265 3.517342 1.104785 3.607585 3.857495 2.319615 2.503733 4.680681 5.017001 4.736633 2.444058 3.699390 3.909806 4.386842 3.782689 3.849534 1.786287 1.780760 0.000000 3.235169 1.017968 2.655419 3.859259 3.611275 3.876350 4.958280 3.393321 4.763860 2.112463 2.243713 4.469360 4.265550 3.551307 3.675247 4.970961 5.458258 5.822506 4.817000 2.968575 4.462359 3.207779 5.550260 4.633317 5.359417 0.000000 2.534829 1.020562 3.422491 4.442920 4.326409 4.387621 5.834822 4.133744 5.006242 2.079249 3.535164 4.669255 5.246083 3.671718 4.543726 5.379700 6.294151 6.593026 5.981733 4.091977 5.162120 3.503059 5.834980 4.485985 5.605185 1.759695 0.000000 C8H17NO 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 0 126.0917 AuxInfo=1/0/N:6,7,8,9,4,5,3,10,2,1/E:(1,2,3,4)(5,6)/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s1s2s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3601748 1.1691179 0.8295667 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= 4465 NPrTT= 21997 LenC2= 4361 LenP2D= 15346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.97D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 134 134 134 134 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -444.116781029846 -444.072537822110 0.044243207735 -444.316689755813 -0.244151933703 -444.162075119059 0.154614636755 -444.427812909870 -0.265737790811 -444.451981614450 -0.024168704580 -444.452927037652 -0.000945423203 -444.453105928760 -0.000178891108 -444.453126842703 -0.000020913943 -444.453127252238 -0.000000409535 -444.453317022031 -0.000189769793 -444.453317462254 -0.000000440223 -444.453317366762 0.000000095493 -444.453317487486 -0.000000120725 -444.453317493623 -0.000000006137 -444.453317493845 -0.000000000222 -444.453317493855 -0.000000000009 -444.453317493869 -0.000000000015 -444.453317494 18 4.420835762678e+02 -2.207248753434e+03 7.343582968597e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214963. IVT= 74308 IEndB= 74308 NGot= 402653184 MDV= 361668342 LenX= 361668342 LenY= 361649945 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= 9045 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42148481. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.48D-15 1.19D-09 XBig12= 1.13D+02 5.81D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.48D-15 1.19D-09 XBig12= 5.10D+01 2.08D+00. 81 vectors produced by pass 2 Test12= 4.48D-15 1.19D-09 XBig12= 7.13D-02 3.37D-02. 81 vectors produced by pass 3 Test12= 4.48D-15 1.19D-09 XBig12= 2.24D-05 5.26D-04. 32 vectors produced by pass 4 Test12= 4.48D-15 1.19D-09 XBig12= 1.08D-09 4.88D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.19D-09 XBig12= 4.57D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 359 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.381 2.196 98.716 -1.715 -3.304 90.219 138.538 7.099 150.127 -2.761 -6.492 176.642 (Enter /mnt/data/applications/G09/g09/l716.exe) PT912.800S Sun Jan 7 04:04:58 2018 -18.72546 -14.01967 -9.99686 -9.90787 -9.90405 -9.89941 -9.88062 -9.88003 -9.87635 -9.86855 -0.93765 -0.82220 -0.74470 -0.69795 -0.63119 -0.60980 -0.60492 -0.54310 -0.51694 -0.50035 -0.46294 -0.43875 -0.40808 -0.39564 -0.38025 -0.36692 -0.34916 -0.34113 -0.33383 -0.33257 -0.32949 -0.32076 -0.30490 -0.29392 -0.28729 -0.28054 -0.26851 -0.26392 -0.22523 -0.19308 -0.01931 0.05150 0.08485 0.09562 0.10663 0.11137 0.11355 0.11957 0.12677 0.14215 0.14500 0.15622 0.15889 0.16347 0.16724 0.17139 0.18489 0.19368 0.19963 0.20267 0.20965 0.21875 0.22147 0.22888 0.23600 0.25826 0.26828 0.27727 0.29348 0.30817 0.32229 0.32671 0.33488 0.34166 0.35147 0.37695 0.39155 0.40031 0.40894 0.42071 0.44779 0.45175 0.47161 0.47578 0.49326 0.51037 0.52131 0.52744 0.54548 0.57080 0.58616 0.61233 0.70491 0.73605 0.75585 0.81619 0.81890 0.85996 0.87569 0.90123 0.91873 0.96973 0.98017 0.99718 1.01574 1.05267 1.06735 1.07653 1.08917 1.11503 1.12404 1.13323 1.14323 1.15240 1.18576 1.21570 1.22534 1.23807 1.28277 1.30393 1.33776 1.42787 1.48718 1.76771 22.42835 22.55629 22.57337 22.64797 22.66002 22.66265 22.67751 22.69092 31.46297 41.58745 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 O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.265998 -0.620228 -0.128817 -0.078364 -0.063139 -0.731974 -0.735283 -0.735603 -0.723512 0.178233 0.181608 0.249533 0.213813 0.245777 0.193780 0.213760 0.226237 0.215245 0.203904 0.198322 0.217173 0.234304 0.197821 0.260330 0.216694 0.309794 0.326588 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.265998 0.016154 0.052791 0.171169 0.150674 -0.078657 -0.089896 -0.085804 -0.048666 0.178233 0.00000 4.34466567e-02 6.36660073e-02 -1.44781667e+00 9.83806237e+01 2.19646062e+00 9.87159841e+01 -1.71536137e+00 -3.30429504e+00 9.02187318e+01 -22.6406 -0.0010 -0.0009 -0.0005 0.8091 11.0545 49.4658 79.4090 102.1622 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.1066 79.3359 102.1392 158.6927 171.8240 189.6835 198.7705 212.8053 239.5735 245.8780 303.2965 324.5581 354.5790 392.2842 423.0534 443.2261 485.8695 501.8685 589.0170 627.2109 718.6813 790.4169 850.6465 865.0509 917.8803 924.8242 935.8296 956.4189 963.8850 985.8615 1046.9531 1076.4915 1109.4960 1134.2724 1168.1002 1175.1528 1184.8324 1243.1516 1255.5474 1296.5300 1314.3132 1327.5293 1333.0297 1374.2258 1379.5802 1382.5131 1395.0336 1399.3388 1463.4988 1466.9731 1469.3456 1472.7493 1479.4377 1482.9480 1489.4923 1491.9839 1587.5586 1630.6292 2937.1648 2966.3062 2967.7784 2970.2708 2978.7206 2983.6366 3008.5990 3056.1583 3059.3748 3065.9231 3069.8294 3073.5318 3075.2313 3079.3685 3092.2265 3511.2861 3671.2695 3.9201 2.8678 2.5128 3.4511 2.7637 1.6578 1.4110 1.0881 1.2788 1.1140 2.3067 3.1105 2.8553 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