Gaussian 09 GINC-KIMIK2070 CBGUSER 000029060 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.08500000000001 0 1 AuxInfo=1/0/N:6,4,2,3,5,7,8,9,1/CRV:6.3,7.3/rA:25OCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23362.inp" -scrdir="/scratch/" chk=000029060.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000029060 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 25 3 4 10 11 5 12 13 6 14 15 7 16 17 18 19 20 8 21 9 22 23 24 1.4208 0.9724 1.5299 1.5285 1.0968 1.0969 1.53 1.0974 1.0975 1.5204 1.0962 1.0961 1.5012 1.0967 1.0969 1.0947 1.0945 1.0947 1.341 1.0872 1.4938 1.0871 1.0944 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 3 4 4 10 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 18 18 19 5 5 8 7 7 9 1 1 1 8 8 23 1 2 2 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 8 8 8 9 9 9 9 9 9 25 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 8 21 21 9 22 22 8 23 24 23 24 24 107.0638 111.3414 109.6426 109.5052 109.6365 109.4904 107.1293 111.2713 109.5223 109.4379 109.8021 109.7402 106.9682 111.4906 109.89 109.8432 109.0601 109.2295 107.2255 111.2684 109.8292 109.6268 108.353 110.8288 106.8234 111.0079 110.2648 110.9921 108.0748 108.3119 108.0832 123.7854 116.7649 119.4492 123.711 119.472 116.8121 108.7512 108.6539 108.5557 109.7968 112.2319 108.7809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 16 16 17 17 5 5 21 21 7 7 7 22 22 22 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 23 24 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 8 21 8 21 8 21 9 22 9 22 1 23 24 1 23 24 -178.6837 -59.2048 58.9433 -178.6288 59.7875 -57.1797 59.8685 -61.7153 -178.6824 -57.4024 -178.9861 64.0467 178.6401 57.5979 -60.1357 -59.8536 179.1042 61.3707 57.4051 -63.6372 178.6293 178.6446 58.6749 -58.4051 -59.9348 -179.9044 63.0155 57.372 -62.5976 -179.6777 -60.3383 179.9218 60.1816 61.1869 -58.553 -178.2932 178.0808 58.3409 -61.3994 117.7588 -62.5109 -121.4008 58.3295 -4.499 175.2313 -179.4824 -0.3135 0.7941 179.9631 -121.2796 119.957 -1.1597 59.531 -59.2324 179.651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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= 3741 NPrTT= 18382 LenC2= 3415 LenP2D= 11687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.90D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00331 0.00371 0.00390 0.00496 0.00598 0.00789 0.01662 0.01787 0.03025 0.03481 0.03515 0.03555 0.04105 0.04827 0.04846 0.04911 0.05472 0.05545 0.05635 0.06731 0.07288 0.08382 0.08450 0.08458 0.09535 0.11289 0.12235 0.12269 0.12289 0.12966 0.13876 0.15600 0.16000 0.16010 0.16025 0.16035 0.17153 0.21622 0.21909 0.21939 0.21954 0.22077 0.22704 0.23437 0.29401 0.29543 0.29913 0.30927 0.32493 0.33041 0.33940 0.33964 0.33987 0.34030 0.34033 0.34069 0.34091 0.34110 0.34244 0.34274 0.34298 0.34330 0.34898 0.35157 0.36752 0.40535 0.53571 0.57668 RFO step: Lambda=-6.06449671D-08. 1 2 3 0.00133922 0.00000203 0.00000000 0.00000205 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 2.80069 1.87326 2.92008 2.92138 2.09795 2.09820 2.93429 2.09476 2.09763 2.91819 2.09631 2.09590 2.85900 2.09963 2.09288 2.09080 2.08933 2.09088 2.56585 2.08422 2.84306 2.07755 2.10398 2.09866 1.90199 1.97618 1.90872 1.90784 1.90635 1.90671 1.85407 1.96896 1.91495 1.90787 1.90486 1.90697 1.85683 1.97140 1.90502 1.90532 1.91141 1.91249 1.85451 1.97359 1.88778 1.91300 1.90593 1.91789 1.86206 1.93661 1.94645 1.93736 1.88145 1.87805 1.88114 2.18775 2.02219 2.07323 2.17313 2.09867 2.01137 1.87825 1.91375 1.93712 1.91677 1.92497 1.89308 -2.92142 -0.83719 1.25398 3.13602 1.00823 -1.02174 1.00590 -1.12189 3.13132 -1.01722 3.13818 1.10821 3.13564 1.00494 -1.01524 -1.01609 3.13639 1.11621 1.00506 -1.12564 3.13736 3.08063 0.96762 -1.05620 -1.06909 3.10108 1.07727 0.95470 -1.15831 3.10106 -1.04189 -3.13970 1.04557 1.08522 -1.01259 -3.11050 3.11302 1.01521 -1.08270 2.11439 -1.02278 -2.06609 1.07992 -0.02926 3.11676 -3.11365 0.02211 0.02340 -3.12403 -2.17475 2.02613 -0.05934 0.97242 -1.10989 3.08783 -0.00002 0.00004 -0.00003 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00003 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00066 0.00009 -0.00007 -0.00003 0.00004 0.00004 -0.00002 0.00003 0.00006 -0.00005 0.00005 0.00004 -0.00007 0.00002 0.00005 0.00003 -0.00002 0.00003 -0.00004 0.00006 0.00012 0.00004 0.00006 0.00011 -0.00010 -0.00012 0.00003 0.00002 0.00006 0.00007 -0.00006 -0.00001 0.00003 -0.00004 0.00006 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00006 0.00006 -0.00007 -0.00005 -0.00008 0.00002 0.00006 0.00003 0.00001 -0.00006 -0.00003 -0.00006 0.00009 -0.00001 0.00008 0.00006 0.00003 -0.00010 -0.00020 0.00001 0.00020 0.00015 0.00006 0.00005 0.00003 -0.00009 -0.00019 0.00225 0.00241 0.00224 0.00058 0.00050 0.00055 0.00056 0.00048 0.00053 0.00061 0.00053 0.00058 0.00011 0.00006 0.00016 0.00010 0.00006 0.00015 0.00010 0.00005 0.00015 0.00036 0.00037 0.00038 0.00043 0.00043 0.00045 0.00041 0.00042 0.00043 -0.00007 -0.00013 -0.00016 -0.00007 -0.00013 -0.00016 -0.00009 -0.00014 -0.00018 -0.00034 -0.00020 -0.00042 -0.00028 -0.00035 -0.00021 -0.00010 0.00043 -0.00025 0.00029 0.00239 0.00221 0.00248 0.00188 0.00170 0.00198 0.00025 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00009 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00005 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00009 0.00005 0.00004 0.00002 -0.00004 -0.00003 -0.00004 0.00003 0.00003 0.00009 -0.00006 -0.00007 -0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00005 0.00002 0.00005 0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00009 0.00003 -0.00012 -0.00011 0.00002 0.00010 0.00001 0.00015 -0.00002 -0.00005 -0.00010 0.00001 0.00056 0.00059 0.00069 -0.00007 -0.00004 -0.00008 -0.00008 -0.00005 -0.00009 -0.00007 -0.00003 -0.00007 0.00021 0.00021 0.00024 0.00027 0.00026 0.00029 0.00018 0.00018 0.00021 -0.00023 -0.00022 -0.00021 -0.00021 -0.00021 -0.00020 -0.00031 -0.00030 -0.00029 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00005 -0.00005 -0.00078 -0.00046 -0.00080 -0.00048 -0.00073 -0.00042 0.00003 -0.00002 -0.00029 -0.00034 0.00187 0.00172 0.00180 0.00192 0.00177 0.00185 -0.00041 0.00006 -0.00007 -0.00002 0.00006 0.00006 0.00007 0.00004 0.00006 -0.00005 0.00006 0.00005 -0.00014 0.00003 0.00005 0.00003 0.00000 0.00004 0.00001 0.00006 0.00008 0.00003 0.00006 0.00011 -0.00001 -0.00007 0.00006 0.00004 0.00002 0.00004 -0.00010 0.00001 0.00006 0.00005 0.00000 -0.00006 -0.00006 0.00001 -0.00003 -0.00001 0.00005 0.00006 -0.00009 -0.00008 -0.00008 -0.00003 0.00008 0.00008 0.00003 -0.00003 -0.00001 -0.00005 0.00007 -0.00003 0.00006 0.00016 0.00006 -0.00022 -0.00032 0.00003 0.00029 0.00016 0.00020 0.00003 -0.00002 -0.00019 -0.00018 0.00281 0.00300 0.00293 0.00051 0.00046 0.00047 0.00048 0.00043 0.00045 0.00055 0.00050 0.00051 0.00032 0.00027 0.00039 0.00037 0.00032 0.00044 0.00028 0.00023 0.00036 0.00014 0.00014 0.00017 0.00022 0.00023 0.00025 0.00011 0.00012 0.00014 -0.00009 -0.00015 -0.00019 -0.00008 -0.00014 -0.00018 -0.00013 -0.00019 -0.00022 -0.00112 -0.00066 -0.00122 -0.00076 -0.00109 -0.00063 -0.00007 0.00041 -0.00054 -0.00006 0.00426 0.00393 0.00429 0.00380 0.00347 0.00383 2.80028 1.87332 2.92001 2.92136 2.09801 2.09826 2.93436 2.09480 2.09769 2.91814 2.09637 2.09596 2.85886 2.09966 2.09293 2.09083 2.08932 2.09092 2.56586 2.08428 2.84314 2.07757 2.10404 2.09877 1.90198 1.97611 1.90879 1.90788 1.90637 1.90675 1.85396 1.96897 1.91501 1.90792 1.90486 1.90691 1.85677 1.97142 1.90499 1.90531 1.91146 1.91255 1.85443 1.97351 1.88770 1.91298 1.90601 1.91798 1.86209 1.93658 1.94644 1.93731 1.88152 1.87802 1.88120 2.18791 2.02225 2.07302 2.17282 2.09869 2.01166 1.87841 1.91396 1.93715 1.91674 1.92478 1.89290 -2.91860 -0.83419 1.25691 3.13653 1.00869 -1.02127 1.00638 -1.12146 3.13177 -1.01667 3.13868 1.10872 3.13596 1.00521 -1.01485 -1.01572 3.13671 1.11665 1.00535 -1.12541 3.13772 3.08076 0.96776 -1.05603 -1.06887 3.10131 1.07752 0.95480 -1.15820 3.10120 -1.04198 -3.13985 1.04538 1.08514 -1.01273 -3.11068 3.11290 1.01503 -1.08292 2.11327 -1.02344 -2.06731 1.07916 -0.03035 3.11613 -3.11372 0.02252 0.02286 -3.12408 -2.17049 2.03006 -0.05505 0.97622 -1.10642 3.09165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000012 0.007880 0.001339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.354393e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 25 3 4 10 11 5 12 13 6 14 15 7 16 17 18 19 20 8 21 9 22 23 24 1.4821 0.9913 1.5452 1.5459 1.1102 1.1103 1.5528 1.1085 1.11 1.5442 1.1093 1.1091 1.5129 1.1111 1.1075 1.1064 1.1056 1.1064 1.3578 1.1029 1.5045 1.0994 1.1134 1.1106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 3 4 4 10 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 18 18 19 5 5 8 7 7 9 1 1 1 8 8 23 1 2 2 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 8 8 8 9 9 9 9 9 9 25 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 8 21 21 9 22 22 8 23 24 23 24 24 108.976 113.2265 109.3618 109.3112 109.2255 109.2464 106.2302 112.8132 109.7187 109.3131 109.1406 109.2615 106.3888 112.9532 109.1496 109.1666 109.516 109.5776 106.2559 113.0786 108.162 109.607 109.2019 109.8872 106.6883 110.9598 111.5234 111.0024 107.7994 107.6045 107.7812 125.3489 115.8632 118.7874 124.5113 120.2448 115.2432 107.6155 109.65 110.9889 109.8226 110.2927 108.4655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 16 16 17 17 5 5 21 21 7 7 7 22 22 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 8 23 24 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 8 21 8 21 8 21 9 22 9 22 1 23 24 1 23 -167.3849 -47.9675 71.8478 179.6807 57.7674 -58.5415 57.6337 -64.2796 179.4115 -58.2823 179.8045 63.4956 179.6592 57.5788 -58.1692 -58.2177 179.7018 63.9539 57.586 -64.4945 179.7576 176.507 55.4404 -60.5156 -61.2544 177.679 61.723 54.7001 -66.3665 177.6774 -59.6961 -179.8917 59.9067 62.1785 -58.0172 -178.2187 178.3631 58.1674 -62.0341 121.1455 -58.601 -118.3785 61.8751 -1.6764 178.5772 -178.399 1.2668 1.3407 -178.9935 -124.6038 116.0888 -3.3998 55.7154 -63.592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:6,4,2,3,5,7,8,9,1/CRV:6.3,7.3/rA:25OCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.177243 0.000000 5.876431 1.529864 0.000000 8.380634 1.528471 2.525604 0.000000 4.717184 2.525797 1.529985 3.885068 0.000000 9.671293 2.520019 3.878630 1.520389 5.045358 0.000000 3.445980 3.858953 2.502128 5.027246 1.501178 6.339982 0.000000 2.369515 4.856391 3.550464 6.028252 2.508131 7.325550 1.341005 0.000000 1.420823 6.222599 4.813780 7.287301 3.902600 8.658329 2.500632 1.493770 0.000000 7.226193 1.096820 2.161392 2.160090 2.764314 2.760974 4.161617 4.930306 6.372538 0.000000 7.445016 1.096923 2.159713 2.158302 2.742574 2.739370 4.132217 5.240071 6.606751 1.764927 0.000000 5.832736 2.160290 1.097404 2.762437 2.163968 4.179324 2.749575 3.489889 4.657351 2.501167 3.065605 0.000000 6.124986 2.159303 1.097529 2.740414 2.163271 4.149977 2.728526 3.937126 4.991293 3.066060 2.513433 1.764049 0.000000 8.543141 2.162876 2.749823 1.096228 4.166541 2.145192 5.132659 6.252095 7.393160 3.067938 2.515231 3.085627 2.507346 0.000000 8.373924 2.162210 2.769249 1.096131 4.193432 2.147289 5.176270 6.015341 7.208701 2.501706 3.066151 2.552659 3.083255 1.764905 0.000000 5.127793 2.757600 2.163770 4.170513 1.096678 5.156564 2.119666 3.202199 4.499235 3.100072 2.518101 3.070961 2.513090 4.353172 4.721000 0.000000 4.781667 2.752448 2.161390 4.180182 1.096946 5.174117 2.151253 2.639783 4.132672 2.536155 3.062415 2.513831 3.068928 4.705848 4.389429 1.761347 0.000000 9.900692 2.782667 4.192950 2.168722 5.189376 1.094720 6.537053 7.614271 8.964148 3.128937 2.548941 4.733483 4.361546 2.500790 3.065974 5.065934 5.382636 0.000000 10.523233 3.470793 4.678841 2.159245 5.970867 1.094530 7.177717 8.164508 9.437325 3.761296 3.745606 4.849465 4.816164 2.472642 2.473821 6.130532 6.151174 1.771980 0.000000 9.754838 2.781183 4.206157 2.168516 5.210960 1.094709 6.572053 7.420561 8.812717 2.570739 3.094955 4.403652 4.718986 3.064396 2.504426 5.386419 5.106094 1.774781 1.772065 0.000000 3.728399 4.271857 2.859798 5.276348 2.214860 6.643067 1.087232 2.100955 2.720767 4.800484 4.443267 3.193493 2.645185 5.151993 5.485615 2.534197 3.105728 6.776473 7.406998 7.035700 0.000000 2.717635 4.901785 3.806158 6.129641 2.727346 7.316379 2.101115 1.087135 2.208666 4.731037 5.347209 3.652183 4.443810 6.533679 6.056728 3.482265 2.398078 7.654525 8.192387 7.249580 3.065018 0.000000 2.052133 6.620801 5.206977 7.557951 4.508790 8.955747 3.202700 2.129911 1.094433 6.711487 7.152904 4.819736 5.430780 7.702011 7.320248 5.267023 4.641825 9.380226 9.668903 9.068811 3.473309 2.554347 0.000000 2.051042 6.410759 4.934309 7.386872 4.154758 8.806677 2.654247 2.160287 1.094618 6.736633 6.724890 4.868244 4.867699 7.329852 7.366649 4.630194 4.637132 9.059998 9.538164 9.091123 2.412873 3.112243 1.779706 0.000000 0.972448 8.030592 6.673586 9.175438 5.593086 10.509114 4.241316 3.205370 1.943003 8.120948 8.316205 6.578140 6.838900 9.282474 9.130641 6.006210 5.714459 10.756247 11.327040 10.625579 4.366759 3.604274 2.276069 2.273048 0.000000 8.8792212 0.3719808 0.3676817 -9.88174 -9.88030 -9.87908 -9.87169 -0.93758 -0.73800 -0.71301 -0.67582 -0.62672 -0.57745 -0.52887 -0.51434 -0.49357 -0.45555 -0.42645 -0.41272 -0.40061 -0.37635 -0.37366 -0.35841 -0.34322 -0.32376 -0.31654 -0.30594 -0.28640 -0.28417 -0.27512 -0.27503 -0.26209 -0.21807 -0.20426 -0.01476 0.06088 0.09064 0.09450 0.11058 0.11788 0.13046 0.13549 0.14055 0.14873 0.15926 0.16494 0.17186 0.17659 0.18610 0.18981 0.19918 0.20594 0.20992 0.22086 0.23295 0.24570 0.25374 0.25773 0.26923 0.28314 0.29107 0.29835 0.31049 0.32254 0.32761 0.33931 0.34591 0.35405 0.36998 0.38420 0.39200 0.41252 0.43880 0.44616 0.45973 0.48414 0.49763 0.51639 0.52205 0.55405 0.59937 0.63134 0.64806 0.67094 0.73756 0.77950 0.83577 0.86453 0.88494 0.91289 0.94530 0.95853 0.98524 1.00521 1.01130 1.01563 1.02465 1.07730 1.09619 1.10178 1.12070 1.15325 1.16827 1.20126 1.22385 1.23370 1.29492 1.35251 1.38256 1.46740 1.67333 22.41521 22.52117 22.56990 22.60156 22.64961 22.68427 22.69348 22.74402 41.49295 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 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 -18.74739 -9.93430 -9.89212 -9.88662 -9.88533 -9.88174 -9.88030 -9.87908 -9.87169 -0.93758 -0.73800 -0.71301 -0.67582 -0.62672 -0.57745 -0.52887 -0.51434 -0.49357 -0.45555 -0.42645 -0.41272 -0.40061 -0.37635 -0.37366 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13232 0.85951 0.94534 0.90108 0.97245 1.14109 1.34656 0.18663 0.41892 0.52883 1.17427 0.81422 0.72684 0.59531 0.86867 0.88544 0.91886 0.04140 0.13359 0.19567 1.17428 0.81421 0.72753 0.59646 0.86388 0.88527 0.92129 0.03953 0.13907 0.21795 1.17426 0.81426 0.72630 0.58801 0.86505 0.88866 0.92149 0.04412 0.14678 0.19975 1.17424 0.81418 0.72765 0.63300 0.87504 0.89024 0.92734 0.07460 0.14315 0.20581 1.17422 0.81433 0.72683 0.66889 0.88935 0.91213 0.92115 0.15768 0.20741 0.22848 1.17446 0.81403 0.76000 0.45757 0.90142 0.77705 0.90880 0.04469 0.21700 0.12242 1.17442 0.81409 0.75954 0.45572 0.89141 0.79685 0.91775 0.04096 0.19659 0.13590 1.17432 0.81424 0.74943 0.61451 0.82160 0.85064 0.95870 0.09484 0.12034 0.21519 0.51905 0.28322 0.51866 0.28973 0.51798 0.26713 0.51903 0.28259 0.51949 0.28054 0.51948 0.27844 0.51590 0.27642 0.51790 0.26974 0.51565 0.27271 0.51624 0.26639 0.51563 0.27249 0.52232 0.24267 0.51954 0.23695 0.52255 0.28592 0.52399 0.27862 0.50132 0.15636 0.2422 1.8346 0.5840 1.9405 -53.9002 -58.9153 -55.7770 -9.6471 -2.2439 0.3039 2.2973 -2.7178 0.4205 -9.6471 -2.2439 0.3039 -92.5784 -2.0422 0.6449 -5.0558 48.0060 14.7402 -8.0727 -0.7674 -0.0417 -1.0344 -3208.5162 -183.8637 -127.0262 -182.2956 -52.6796 12.0216 -7.1166 3.9492 0.9438 -644.2350 -626.0926 -49.0050 -6.1954 5.1582 0.2036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:6,4,2,3,5,7,8,9,1/CRV:6.3,7.3/rA:25OCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.343299 0.000000 6.024090 1.545240 0.000000 8.587614 1.545929 2.581049 0.000000 4.810634 2.580590 1.552759 3.966637 0.000000 9.897835 2.576152 3.959899 1.544241 5.156708 0.000000 3.528877 3.931708 2.557678 5.137997 1.512917 6.474562 0.000000 2.410295 4.985282 3.654455 6.194584 2.551367 7.515379 1.357791 0.000000 1.482059 6.351122 4.919135 7.456242 3.954530 8.851009 2.534127 1.504481 0.000000 7.397195 1.110186 2.181231 2.180069 2.804918 2.805259 4.233135 5.068239 6.516526 0.000000 7.593592 1.110318 2.180674 2.180438 2.809300 2.800673 4.200038 5.354443 6.718599 1.776055 0.000000 6.007832 2.184585 1.108500 2.814457 2.183706 4.256567 2.815740 3.620263 4.789765 2.543440 3.098626 0.000000 6.249438 2.180475 1.110018 2.814754 2.186402 4.250712 2.767625 4.012783 5.064916 3.096613 2.532179 1.776306 0.000000 8.745035 2.178441 2.804533 1.109321 4.253767 2.181704 5.243338 6.409368 7.549479 3.093781 2.535814 3.128685 2.581452 0.000000 8.579702 2.178502 2.809342 1.109105 4.253676 2.182340 5.274344 6.177025 7.375782 2.531895 3.094056 2.587091 3.142075 1.774690 0.000000 5.223296 2.770998 2.172804 4.221890 1.111077 5.231518 2.151544 3.244756 4.560562 3.082042 2.539073 3.088636 2.541069 4.425152 4.758682 0.000000 4.863528 2.832435 2.189012 4.268563 1.107507 5.297998 2.157648 2.676212 4.179885 2.602719 3.167939 2.526714 3.101279 4.799494 4.448696 1.779828 0.000000 10.120877 2.841823 4.280250 2.197987 5.312400 1.106403 6.675528 7.800342 9.151547 3.167577 2.613033 4.817611 4.468005 2.547794 3.108330 5.151995 5.524078 0.000000 10.773632 3.539650 4.779339 2.204513 6.098023 1.105625 7.332908 8.375521 9.652714 3.821528 3.817453 4.944407 4.940203 2.529122 2.530914 6.225679 6.284719 1.787290 0.000000 9.980231 2.844140 4.285597 2.198559 5.315016 1.106446 6.702615 7.612035 9.010432 2.620577 3.163044 4.484589 4.817553 3.108336 2.548329 5.445660 5.223147 1.785733 1.787117 0.000000 3.834684 4.310783 2.884857 5.353801 2.227363 6.746796 1.102921 2.121873 2.754997 4.846034 4.477878 3.225830 2.645706 5.226664 5.550263 2.582874 3.123579 6.886243 7.531258 7.138813 0.000000 2.695735 5.090024 3.958688 6.354113 2.801414 7.565071 2.134486 1.099390 2.209721 4.930014 5.516672 3.838014 4.566857 6.746674 6.280141 3.534781 2.464345 7.895162 8.462293 7.500657 3.104640 0.000000 2.132106 6.748063 5.302525 7.722319 4.552288 9.147781 3.226307 2.153862 1.113377 6.863733 7.266844 4.939219 5.490666 7.847139 7.481732 5.325100 4.680609 9.568133 9.882088 9.271307 3.486159 2.585746 0.000000 2.146846 6.488836 4.997367 7.509258 4.173627 8.950788 2.660817 2.157719 1.110563 6.832844 6.781878 4.961444 4.896232 7.438848 7.491200 4.662628 4.659150 9.196730 9.706907 9.241787 2.411437 3.115274 1.804501 0.000000 0.991286 8.234966 6.866756 9.424246 5.730518 10.773347 4.383527 3.265673 2.033371 8.310793 8.517424 6.778774 7.032901 9.543298 9.364444 6.169699 5.807524 11.025723 11.617333 10.873013 4.569118 3.558182 2.325751 2.489552 0.000000 8.9562749 0.3554676 0.3512052 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= 119 119 119 119 119 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 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 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= 3741 NPrTT= 18382 LenC2= 3392 LenP2D= 11590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.09D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 118 118 118 119 119 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -388.825459129236 -388.906697806517 -0.081238677280 -389.091349605680 -0.184651799164 -389.096459591338 -0.005109985658 -389.099102561615 -0.002642970277 -389.099131863922 -0.000029302308 -389.099135916405 -0.000004052483 -389.099137569869 -0.000001653463 -389.099328540106 -0.000190970238 -389.099328616752 -0.000000076646 -389.099328615145 0.000000001607 -389.099328620819 -0.000000005673 -389.099328620876 -0.000000000057 -389.099328620899 -0.000000000023 -389.099328620905 -0.000000000006 -389.099328621 15 3.876067507850e+02 -1.758951296691e+03 5.555622778021e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29202791. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.52876811e-02 7.21784811e-01 2.29746693e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015777398 -0.030785054 -0.007420924 -0.001308397 0.009627150 0.003202483 0.003672653 -0.006746647 -0.001323343 0.001236802 -0.005197999 -0.001547230 -0.006194551 0.005098028 0.002786079 0.006298862 0.002690778 -0.000239079 0.006788034 -0.006992336 -0.001225262 -0.007870507 0.005690550 0.000166054 0.014624216 0.009907694 -0.000161409 0.000055754 -0.003742202 -0.006946117 0.001344206 -0.006461581 0.004476079 -0.002020413 0.005036042 -0.003868911 0.000113394 0.003575674 0.006532566 -0.001592607 0.004046142 0.006846181 -0.002450601 0.006522160 -0.004077869 0.004221304 -0.006269147 0.005275371 -0.001706549 -0.002262628 -0.005871760 0.001897597 -0.005725875 0.004067967 0.007716983 0.002924587 -0.000163574 0.001031671 -0.003536148 -0.006377598 -0.000234145 0.003419821 0.008996487 -0.002063872 -0.003186012 -0.007399960 0.001697562 0.013005306 -0.006772038 0.008680949 0.007100042 0.009742196 -0.018160946 0.002261655 0.001303612 0.030785054 0.006991950 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -389.107227627163 -389.107273356681 -0.000045729518 -389.107273426875 -0.000000070195 -389.107274024077 -0.000000597201 -389.107274102779 -0.000000078702 -389.107274119632 -0.000000016853 -389.107274119816 -0.000000000183 -389.107274119818 -0.000000000002 -389.107274119820 -0.000000000002 -389.107274120 9 3.869789074854e+02 -1.743499506709e+03 5.482315288406e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29200362. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 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 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 -18.751572 -9.942644 -9.898999 -9.893367 -9.892397 -9.888436 -9.887273 -9.885659 -9.878359 -0.914553 -0.731288 -0.707669 -0.671983 -0.624942 -0.576646 -0.529396 -0.510970 -0.490160 -0.445806 -0.420562 -0.407220 -0.395684 -0.371566 -0.370681 -0.353814 -0.340332 -0.325184 -0.313888 -0.303440 -0.286373 -0.281485 -0.277998 -0.273135 -0.267386 -0.220304 -0.205583 -0.021838 0.056999 0.087247 0.091266 0.105759 0.109874 0.122942 0.129039 0.134290 0.145401 0.154529 0.158388 0.164585 0.171565 0.180365 0.182760 0.190600 0.196806 0.200717 0.211880 0.225669 0.237104 0.245416 0.253177 0.266378 0.282395 0.285796 0.293982 0.309417 0.313098 0.323342 0.334263 0.341996 0.348326 0.365141 0.377983 0.392923 0.403535 0.426211 0.435625 0.452684 0.473719 0.482791 0.496748 0.514691 0.536899 0.590330 0.616385 0.656071 0.681782 0.730107 0.761581 0.825803 0.856022 0.888201 0.902276 0.933426 0.953853 0.984053 1.000962 1.002202 1.009156 1.021983 1.058905 1.085096 1.087470 1.110400 1.135703 1.152876 1.183207 1.184507 1.215606 1.279308 1.339514 1.373285 1.477116 1.628177 22.402757 22.514257 22.560894 22.596352 22.640484 22.669997 22.680937 22.729555 41.474031 29.119486 15.960187 15.956414 15.955946 15.957526 15.958398 15.958988 15.958304 15.957758 2.546092 1.395912 1.439291 1.448210 1.494475 1.562819 1.467318 1.177491 1.164889 1.571787 0.898376 1.093162 1.089702 1.146439 1.023124 1.116146 1.253967 1.239666 1.172019 1.203462 1.084476 1.288676 1.650394 1.047522 1.711573 1.650186 1.769273 1.454128 1.376814 1.000576 1.019898 1.193265 1.225156 1.261531 1.118590 1.070202 1.039978 1.137251 1.249031 1.124784 1.208367 0.902785 1.024604 1.235355 1.362090 1.248371 1.455174 1.322982 1.560231 1.324663 1.395628 1.141181 1.249662 1.358795 1.219680 1.406616 1.351631 1.633063 1.713237 1.273352 1.609835 1.377320 1.522900 1.483345 1.972387 2.250339 2.072984 1.831249 1.527515 2.146734 2.605272 1.590137 2.526911 2.030861 2.728754 2.498317 1.931795 2.256457 2.610843 3.005033 3.056256 2.865368 3.196203 3.016483 3.072538 2.783311 2.965282 2.828086 2.700717 2.683507 2.645408 2.570860 2.571380 2.633740 2.588600 2.572109 2.629045 2.666390 2.621879 2.807545 2.728287 2.801705 2.782220 4.574298 57.404664 57.415103 57.398018 57.405440 57.395606 57.382566 57.371225 57.393853 105.853871 3.869789074854D+02 PT586.400S Wed May 3 11:44:22 2017 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 C C C C C C C C H H H H H H H H H H H H H H H H -0.432741 -0.354269 -0.379475 -0.368674 -0.465248 -0.700462 -0.177438 -0.183214 -0.413815 0.197733 0.191611 0.214891 0.198379 0.199967 0.202081 0.207678 0.212364 0.211642 0.217370 0.211884 0.235004 0.243504 0.191527 0.197385 0.342317 0.00000 -9.88844 -9.88727 -9.88566 -9.87836 -0.91455 -0.73129 -0.70767 -0.67198 -0.62494 -0.57665 -0.52940 -0.51097 -0.49016 -0.44581 -0.42056 -0.40722 -0.39568 -0.37157 -0.37068 -0.35381 -0.34033 -0.32518 -0.31389 -0.30344 -0.28637 -0.28149 -0.27800 -0.27313 -0.26739 -0.22030 -0.20558 -0.02184 0.05700 0.08725 0.09127 0.10576 0.10987 0.12294 0.12904 0.13429 0.14540 0.15453 0.15839 0.16459 0.17157 0.18036 0.18276 0.19060 0.19681 0.20072 0.21188 0.22567 0.23710 0.24542 0.25318 0.26638 0.28240 0.28580 0.29398 0.30942 0.31310 0.32334 0.33426 0.34200 0.34833 0.36514 0.37798 0.39292 0.40354 0.42621 0.43563 0.45268 0.47372 0.48279 0.49675 0.51469 0.53690 0.59033 0.61639 0.65607 0.68178 0.73011 0.76158 0.82580 0.85602 0.88820 0.90228 0.93343 0.95385 0.98405 1.00096 1.00220 1.00916 1.02198 1.05891 1.08510 1.08747 1.11040 1.13570 1.15288 1.18321 1.18451 1.21561 1.27931 1.33951 1.37329 1.47712 1.62818 22.40276 22.51426 22.56089 22.59635 22.64048 22.67000 22.68094 22.72955 41.47403 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 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 -18.75157 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13241 0.85945 0.94826 0.92070 0.95694 1.11182 1.35239 0.20382 0.42346 0.54490 1.17432 0.81425 0.72540 0.61043 0.85825 0.87881 0.91294 0.04071 0.13635 0.19073 1.17433 0.81424 0.72593 0.61305 0.85275 0.87862 0.91544 0.04155 0.14355 0.20967 1.17431 0.81428 0.72464 0.60707 0.85305 0.88086 0.91492 0.04593 0.14856 0.19243 1.17428 0.81421 0.72588 0.64867 0.86416 0.88361 0.92157 0.07443 0.14565 0.19875 1.17426 0.81436 0.72508 0.68406 0.87925 0.90493 0.91459 0.15930 0.20832 0.22946 1.17450 0.81407 0.75957 0.46864 0.89714 0.77381 0.89644 0.03561 0.22060 0.11642 1.17445 0.81412 0.75929 0.46727 0.88567 0.79429 0.90612 0.02909 0.19697 0.14860 1.17442 0.81425 0.74619 0.63890 0.80043 0.83544 0.94910 0.09898 0.12029 0.21681 0.51351 0.29660 0.51319 0.30105 0.51338 0.28012 0.51377 0.29559 0.51406 0.29180 0.51407 0.28978 0.50963 0.29077 0.51327 0.27841 0.51091 0.27926 0.51133 0.27317 0.51088 0.27900 0.51551 0.26447 0.51396 0.24732 0.51291 0.29561 0.51533 0.28747 0.49161 0.16844 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 C C C C C C C C H H H H H H H H H H H H H H H H -0.454147 -0.342181 -0.369129 -0.356048 -0.451199 -0.693620 -0.156795 -0.175860 -0.394818 0.189885 0.185760 0.206492 0.190633 0.194138 0.196147 0.199605 0.208320 0.209828 0.215501 0.210122 0.220014 0.238723 0.191479 0.197202 0.339948 0.00000 1.13236544e-01 7.48153926e-01 9.77396628e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2878 1.9016 0.2484 1.9393 -53.2594 -59.0927 -56.1595 -10.1218 -0.2790 0.4272 2.9112 -2.9222 0.0110 -10.1218 -0.2790 0.4272 -92.3413 -1.5077 -0.3106 -4.5265 49.6513 2.4520 -7.7207 -0.6553 -0.4444 -1.1565 -3299.6877 -185.0790 -126.8966 -198.0628 12.4387 7.5553 -9.0204 8.0663 -0.2073 -676.7370 -657.0125 -48.9452 -6.7009 6.9191 -1.0700 0 -389.1072741 2.952E-9 2.267E-5 2.1643765,-2.1725798,0.0082033,-7.5253059,-0.2074403,0.3176002 C01 [X(C8H16O1)] 0.1132365 0.7481539 0.0977397 @ 0.000052332 -0.000042687 0.000023493 -0.000027712 0.000044239 0.000015374 0.000062671 -0.000010251 -0.000018502 0.000019811 -0.000043998 -0.000017970 -0.000074053 0.000013797 0.000021262 -0.000006781 0.000019346 0.000008555 0.000033593 -0.000066419 -0.000007668 -0.000001049 0.000013418 -0.000026383 -0.000014815 -0.000004663 0.000000597 0.000005087 -0.000027694 -0.000006047 0.000001512 -0.000017245 0.000014441 -0.000006042 0.000008700 -0.000010754 -0.000010127 0.000020572 0.000008277 -0.000003288 0.000018080 0.000006649 -0.000006197 0.000012640 -0.000010989 0.000014321 0.000004998 0.000020330 0.000003365 -0.000013139 -0.000002437 -0.000002622 -0.000010050 0.000012339 -0.000002521 -0.000000702 -0.000003094 -0.000005396 -0.000020362 -0.000003414 -0.000015696 0.000023440 0.000010834 0.000016297 0.000007807 -0.000011825 -0.000016863 -0.000000877 -0.000022125 0.000011561 0.000030697 0.000006166 -0.000027390 0.000040353 -0.000007111 112.08500000000001 AuxInfo=1/0/N:6,4,2,3,5,7,8,9,1/CRV:6.3,7.3/rA:25OCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000029060 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:6,4,2,3,5,7,8,9,1/CRV:6.3,7.3/rA:25OCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14002.inp" -scrdir="/scratch/" chk=000029060-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 000029060 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000193 0.000063 0.053143 0.020561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.035541e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 419.1818094547 122 280 122 36 36 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 0 112.08500000000001 AuxInfo=1/0/N:6,4,2,3,5,7,8,9,1/CRV:6.3,7.3/rA:25OCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.343298 0.000000 6.024090 1.545240 0.000000 8.587613 1.545929 2.581049 0.000000 4.810633 2.580590 1.552759 3.966638 0.000000 9.897835 2.576152 3.959898 1.544240 5.156708 0.000000 3.528876 3.931708 2.557678 5.137997 1.512917 6.474562 0.000000 2.410295 4.985282 3.654455 6.194584 2.551367 7.515379 1.357791 0.000000 1.482059 6.351121 4.919135 7.456241 3.954529 8.851008 2.534126 1.504481 0.000000 7.397195 1.110186 2.181231 2.180069 2.804919 2.805259 4.233136 5.068239 6.516526 0.000000 7.593591 1.110318 2.180673 2.180438 2.809299 2.800673 4.200037 5.354442 6.718598 1.776055 0.000000 6.007832 2.184585 1.108500 2.814457 2.183706 4.256567 2.815740 3.620263 4.789765 2.543440 3.098626 0.000000 6.249437 2.180476 1.110018 2.814754 2.186403 4.250712 2.767625 4.012783 5.064915 3.096614 2.532179 1.776307 0.000000 8.745034 2.178441 2.804532 1.109321 4.253767 2.181704 5.243337 6.409367 7.549479 3.093781 2.535814 3.128685 2.581452 0.000000 8.579702 2.178502 2.809342 1.109105 4.253676 2.182339 5.274344 6.177024 7.375781 2.531895 3.094056 2.587091 3.142075 1.774690 0.000000 5.223295 2.770998 2.172804 4.221890 1.111077 5.231518 2.151544 3.244756 4.560562 3.082042 2.539073 3.088636 2.541069 4.425152 4.758682 0.000000 4.863527 2.832435 2.189012 4.268564 1.107507 5.297999 2.157648 2.676211 4.179884 2.602720 3.167939 2.526714 3.101279 4.799493 4.448696 1.779829 0.000000 10.120876 2.841824 4.280249 2.197988 5.312400 1.106404 6.675528 7.800342 9.151546 3.167577 2.613033 4.817612 4.468005 2.547794 3.108330 5.151995 5.524079 0.000000 10.773631 3.539650 4.779338 2.204513 6.098024 1.105625 7.332908 8.375521 9.652714 3.821528 3.817453 4.944407 4.940204 2.529122 2.530914 6.225679 6.284719 1.787290 0.000000 9.980231 2.844140 4.285597 2.198560 5.315016 1.106446 6.702615 7.612035 9.010432 2.620577 3.163044 4.484589 4.817554 3.108337 2.548329 5.445660 5.223147 1.785733 1.787117 0.000000 3.834684 4.310782 2.884857 5.353800 2.227362 6.746795 1.102921 2.121873 2.754997 4.846034 4.477877 3.225830 2.645706 5.226664 5.550263 2.582873 3.123578 6.886243 7.531258 7.138812 0.000000 2.695735 5.090024 3.958689 6.354113 2.801415 7.565071 2.134486 1.099390 2.209720 4.930015 5.516671 3.838015 4.566857 6.746674 6.280141 3.534781 2.464345 7.895163 8.462293 7.500657 3.104641 0.000000 2.132106 6.748063 5.302526 7.722319 4.552288 9.147782 3.226307 2.153862 1.113378 6.863733 7.266843 4.939220 5.490666 7.847139 7.481732 5.325100 4.680609 9.568133 9.882089 9.271308 3.486159 2.585746 0.000000 2.146845 6.488836 4.997368 7.509259 4.173627 8.950788 2.660817 2.157719 1.110563 6.832845 6.781878 4.961444 4.896232 7.438848 7.491201 4.662628 4.659150 9.196730 9.706908 9.241787 2.411438 3.115275 1.804501 0.000000 0.991286 8.234965 6.866756 9.424246 5.730517 10.773346 4.383527 3.265673 2.033371 8.310793 8.517423 6.778773 7.032900 9.543297 9.364443 6.169698 5.807524 11.025723 11.617332 10.873013 4.569118 3.558182 2.325750 2.489551 0.000000 C8H16O 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 0 112.08500000000001 AuxInfo=1/0/N:6,4,2,3,5,7,8,9,1/CRV:6.3,7.3/rA:25OCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 8.9562751 0.3554676 0.3512053 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= 3741 NPrTT= 18382 LenC2= 3392 LenP2D= 11590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.09D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 118 118 118 119 119 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -388.854533263558 -388.925492993756 -0.070959730198 -389.097083014284 -0.171590020528 -389.103780134922 -0.006697120638 -389.107220987826 -0.003440852904 -389.107257736702 -0.000036748876 -389.107264168925 -0.000006432222 -389.107266344035 -0.000002175111 -389.107272078756 -0.000005734721 -389.107272128906 -0.000000050150 -389.107272128056 0.000000000850 -389.107272134437 -0.000000006381 -389.107272134766 -0.000000000330 -389.107272134786 -0.000000000020 -389.107272134791 -0.000000000004 -389.107272135 15 3.869788908361e+02 -1.743499435483e+03 5.482314630574e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29200570. IVT= 64924 IEndB= 64924 NGot= 402653184 MDV= 374437005 LenX= 374437005 LenY= 374421680 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= 7503 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29196766. 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= 7503 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= 3.97D-15 1.28D-09 XBig12= 1.32D+02 6.13D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.97D-15 1.28D-09 XBig12= 2.45D+01 1.37D+00. 75 vectors produced by pass 2 Test12= 3.97D-15 1.28D-09 XBig12= 3.87D-02 2.01D-02. 74 vectors produced by pass 3 Test12= 3.97D-15 1.28D-09 XBig12= 4.42D-06 2.50D-04. 28 vectors produced by pass 4 Test12= 3.97D-15 1.28D-09 XBig12= 2.12D-10 1.78D-06. 3 vectors produced by pass 5 Test12= 3.97D-15 1.28D-09 XBig12= 1.01D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 330 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.148 -3.065 74.904 7.782 2.054 74.689 173.671 -1.637 120.478 23.615 5.505 132.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT521.500S Wed May 3 11:46:50 2017 -18.75157 -9.94265 -9.89901 -9.89338 -9.89240 -9.88844 -9.88727 -9.88566 -9.87836 -0.91455 -0.73129 -0.70767 -0.67198 -0.62494 -0.57665 -0.52940 -0.51097 -0.49016 -0.44581 -0.42056 -0.40722 -0.39568 -0.37157 -0.37068 -0.35382 -0.34033 -0.32518 -0.31389 -0.30344 -0.28637 -0.28149 -0.27800 -0.27314 -0.26739 -0.22031 -0.20559 -0.02185 0.05700 0.08725 0.09127 0.10576 0.10988 0.12295 0.12904 0.13430 0.14541 0.15453 0.15839 0.16460 0.17157 0.18037 0.18276 0.19060 0.19681 0.20072 0.21188 0.22567 0.23710 0.24542 0.25318 0.26637 0.28240 0.28580 0.29398 0.30943 0.31310 0.32335 0.33427 0.34198 0.34833 0.36514 0.37797 0.39290 0.40350 0.42621 0.43564 0.45266 0.47371 0.48278 0.49675 0.51468 0.53690 0.59034 0.61639 0.65607 0.68178 0.73010 0.76158 0.82580 0.85602 0.88820 0.90227 0.93343 0.95385 0.98405 1.00096 1.00220 1.00915 1.02198 1.05890 1.08510 1.08747 1.11040 1.13570 1.15287 1.18321 1.18450 1.21561 1.27931 1.33951 1.37328 1.47713 1.62819 22.40275 22.51425 22.56089 22.59635 22.64048 22.66999 22.68093 22.72954 41.47404 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 C C C C C C C C H H H H H H H H H H H H H H H H -0.454133 -0.342135 -0.369147 -0.356038 -0.451131 -0.693615 -0.156817 -0.175923 -0.394811 0.189861 0.185753 0.206510 0.190618 0.194122 0.196144 0.199593 0.208294 0.209832 0.215501 0.210114 0.220029 0.238752 0.191490 0.197192 0.339947 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.114186 0.033479 0.027981 0.034227 -0.043244 -0.058168 0.063212 0.062828 -0.006129 0.00000 1.08637624e-01 7.52349325e-01 -6.52704671e-02 1.33148086e+02 -3.06549472e+00 7.49035544e+01 7.78187047e+00 2.05383084e+00 7.46894645e+01 -14.2618 -2.7145 -0.0007 0.0002 0.0002 14.1930 28.4552 48.4279 65.2147 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 28.2198 48.2552 65.2063 91.3118 117.3557 128.5467 157.8208 228.4418 237.1302 260.8355 292.5727 326.5031 404.1438 502.2893 514.2252 722.4823 745.1618 784.1811 842.8376 887.1680 926.7407 947.4541 956.3461 987.5274 1000.2260 1032.2789 1045.9065 1075.7661 1085.4541 1109.6021 1145.4310 1184.2138 1196.4208 1224.4907 1235.6154 1251.6261 1279.0075 1280.4091 1286.2183 1293.5678 1311.7411 1338.9363 1350.8643 1388.5331 1401.6747 1456.9219 1463.0948 1466.9168 1469.3690 1476.6873 1479.2710 1487.1755 1692.2527 2924.0506 2952.4687 2953.7758 2962.9046 2970.0718 2972.3096 2984.8747 2991.9657 3009.1039 3023.8784 3042.7204 3066.2789 3069.3382 3070.9954 3109.7239 3552.5310 4.0286 2.2622 3.1869 2.2481 2.8102 2.1300 3.2003 1.1195 1.1359 2.8935 1.9813 2.8913 3.1213 2.7456 3.7967 1.0689 1.1527 1.4080 1.3225 1.8960 2.3284 2.0704 1.6981 1.1083 3.5648 2.0189 1.8982 2.3748 2.3515 2.1469 1.8747 1.1609 1.5095 1.2792 1.2750 1.2299 1.1398 1.2419 1.1116 1.2302 1.2916 1.4510 1.6439 1.2157 1.4218 1.0853 1.0705 1.0914 1.0756 1.0454 1.0735 1.0845 6.6144 1.0580 1.0605 1.0601 1.0602 1.0593 1.0368 1.1026 1.0972 1.0980 1.1013 1.1027 1.0925 1.1005 1.0993 1.0902 1.0664 0.0019 0.0031 0.0080 0.0110 0.0228 0.0207 0.0470 0.0344 0.0376 0.1160 0.0999 0.1816 0.3004 0.4081 0.5915 0.3287 0.3771 0.5101 0.5535 0.8792 1.1782 1.0950 0.9150 0.6368 2.1012 1.2675 1.2234 1.6193 1.6324 1.5574 1.4492 0.9592 1.2731 1.1301 1.1469 1.1352 1.0985 1.1996 1.0835 1.2129 1.3094 1.5326 1.7674 1.3810 1.6459 1.3573 1.3502 1.3837 1.3682 1.3430 1.3841 1.4132 11.1602 5.3295 5.4466 5.4495 5.4836 5.5057 5.3966 5.7881 5.7869 5.8578 5.9329 6.0152 6.0517 6.1086 6.1082 6.2115 7.9296 0.7357 0.8102 3.9142 0.3787 1.0672 1.1410 2.5899 0.0758 152.7406 1.9821 9.2115 3.2880 6.0538 0.2141 6.1044 11.0961 0.2767 1.9348 7.8125 0.4288 78.6796 13.6351 10.4264 62.3983 0.8461 2.1261 13.2926 1.8144 18.4608 14.0692 0.7040 23.3084 6.9649 11.1692 10.4910 2.1867 0.4273 2.3885 0.9989 0.1759 1.4812 0.2434 0.9543 11.0425 11.8601 3.2122 0.2003 2.9358 1.8384 11.9256 4.7610 20.4925 11.6318 71.1906 1.3891 18.1792 1.3804 129.2435 34.3177 56.5027 2.0116 3.1648 4.7177 71.4065 28.0120 111.5978 54.5742 26.9890 4.1350 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.07 0.27 0.01 0.01 -0.07 0.02 0.04 -0.11 0.06 -0.02 0.11 -0.01 0.07 -0.20 0.04 -0.06 0.18 0.00 0.08 -0.17 -0.06 0.00 -0.08 -0.06 -0.02 -0.01 0.05 0.08 -0.13 -0.08 -0.07 -0.11 0.08 0.09 -0.09 0.00 0.00 -0.08 0.00 -0.09 0.16 0.16 0.05 0.14 -0.04 0.01 -0.24 -0.01 0.12 -0.24 -0.06 -0.13 0.15 0.07 -0.08 0.31 0.10 0.00 0.14 0.06 0.13 -0.21 -0.11 -0.05 -0.04 -0.20 -0.14 -0.08 0.04 0.10 -0.09 -0.04 -0.12 0.31 0.02 -0.08 0.01 -0.01 0.02 0.00 0.02 0.07 0.12 0.03 -0.03 0.10 0.00 0.09 0.07 -0.02 -0.09 -0.17 -0.01 0.09 -0.01 0.01 0.00 -0.02 -0.03 -0.03 -0.10 -0.07 0.14 -0.09 -0.02 -0.11 -0.09 0.01 0.15 0.19 0.07 -0.02 0.18 0.15 -0.21 0.24 0.00 0.17 0.25 -0.06 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