Gaussian 09 GINC-KIMIK2020 CBGUSER 000138297 EM64L-G09RevD.01 12-Jul-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:9,7,8,5,3,4,6,2,1/E:(2,3)/CRV:7.3,9.1/rA:23O1CCCCC3CCCHHHHHHHHHHHHHH/rB:;s2;;s3s4;s1s2s4;s2;s2;s4;s3;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-690.inp" -scrdir="/scratch/" chk=000138297.chk nprocshared=4 mem=7GB #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 000138297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 4 5 5 7 7 7 8 8 8 9 9 9 6 3 6 7 8 5 10 11 5 6 9 12 13 14 15 16 17 18 19 20 21 22 23 1.2256 1.5392 1.5234 1.5253 1.5294 1.5251 1.095 1.0978 1.5289 1.5167 1.5156 1.0961 1.0945 1.0968 1.096 1.0959 1.0953 1.0961 1.0956 1.0954 1.0947 1.0956 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 7 2 2 2 5 5 10 5 5 5 6 6 9 3 3 3 4 4 13 1 1 2 2 2 2 15 15 16 2 2 2 18 18 19 4 4 4 21 21 22 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 8 7 8 8 5 10 11 10 11 11 6 9 12 9 12 12 4 13 14 13 14 14 2 4 4 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 101.2633 111.5024 112.0139 111.3405 109.2824 111.053 104.9914 112.7043 110.8935 111.7004 109.052 107.4883 101.785 112.8763 110.1077 112.9031 107.7802 110.944 104.1575 111.7663 110.1325 111.7766 111.3765 107.6639 124.0525 123.8638 112.0824 111.3409 111.1776 111.0888 106.9562 108.0734 108.0268 110.9704 111.8882 111.051 106.8582 107.9141 107.9626 110.8684 111.4542 110.6674 108.3188 108.1409 107.2484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 6 6 6 7 7 7 8 8 8 3 3 7 7 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 2 2 2 10 10 10 11 11 11 6 6 6 9 9 9 12 12 12 5 5 9 9 12 12 5 5 5 6 6 6 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 10 11 5 10 11 5 10 11 1 4 1 4 1 4 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 4 13 14 4 13 14 4 13 14 3 13 14 3 13 14 3 13 14 1 2 1 2 1 2 21 22 23 21 22 23 21 22 23 -30.4273 -152.2287 87.2141 -148.9346 89.2639 -31.2933 85.9134 -35.8881 -156.4453 -169.9053 9.7031 -51.2813 128.3271 71.7627 -108.629 59.19 178.3438 -61.3178 -53.1004 66.0534 -173.6082 -175.1248 -55.971 64.3674 -177.1747 -57.9206 62.7934 -65.7889 53.4652 174.1792 57.4259 176.68 -62.606 41.0043 161.8483 -78.5237 163.4582 -75.6977 43.9302 -77.8819 42.9621 162.59 -33.1414 -153.9786 85.5398 -154.4417 84.7211 -35.7605 80.9738 -39.8634 -160.3451 -165.9215 14.4693 -44.6398 135.7509 78.2479 -101.3613 -59.9767 60.7692 -179.9727 -174.7421 -53.9963 65.2619 64.1498 -175.1043 -55.8462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 138 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3348 LenP2D= 12260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.43D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00343 0.00436 0.00451 0.00566 0.01614 0.02394 0.03727 0.04079 0.04190 0.04358 0.05111 0.05409 0.05455 0.05582 0.05650 0.05661 0.05707 0.05747 0.05759 0.06804 0.07030 0.07034 0.07273 0.07981 0.10044 0.12305 0.14480 0.15511 0.15825 0.16000 0.16000 0.16005 0.16026 0.16045 0.16077 0.16113 0.17478 0.20076 0.25009 0.26045 0.27842 0.28730 0.29091 0.30072 0.30114 0.30566 0.32452 0.33918 0.33951 0.34092 0.34121 0.34139 0.34164 0.34180 0.34191 0.34211 0.34241 0.34257 0.34298 0.34451 0.35243 0.91450 RFO step: Lambda=-1.34641561D-07. 1 2 0.00083399 0.00000076 0.00000314 0.00000306 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 D65 D66 2.37232 2.94246 2.93241 2.91923 2.94706 2.93952 2.08726 2.09369 2.92988 2.91391 2.90897 2.10562 2.08580 2.09274 2.08955 2.08752 2.08990 2.08698 2.08913 2.08954 2.08772 2.08934 2.08654 1.79832 1.99587 1.93934 1.93972 1.86833 1.91565 1.83466 1.95785 1.91466 1.96636 1.91433 1.87593 1.80874 2.04581 1.88554 1.98242 1.83263 1.89495 1.81654 1.96376 1.93072 1.96489 1.91426 1.87407 2.17540 2.18354 1.92414 1.94362 1.92431 1.92963 1.88390 1.88617 1.89470 1.92533 1.95490 1.91287 1.88745 1.89620 1.88571 1.93977 1.93322 1.92502 1.88686 1.89660 1.88074 -0.50162 -2.64422 1.55544 -2.60890 1.53169 -0.55184 1.49382 -0.64879 -2.73231 -2.99728 0.15865 -0.85207 2.30386 1.23962 -1.88764 0.92861 3.01938 -1.16856 -1.09832 0.99246 3.08770 3.12155 -1.07086 1.02438 -2.99572 -0.89235 1.20036 -1.04448 1.05889 -3.13159 1.06257 -3.11724 -1.02453 0.66794 2.80028 -1.38687 2.80505 -1.34579 0.75024 -1.38935 0.74300 2.83903 -0.55036 -2.68196 1.51578 -2.74936 1.40223 -0.68321 1.38771 -0.74388 -2.82933 -2.88318 0.24399 -0.64443 2.48274 1.42337 -1.73264 -1.15181 0.94608 3.02669 3.02106 -1.16423 0.91638 0.98948 3.08738 -1.11520 0.00013 0.00003 0.00006 0.00006 -0.00009 0.00000 -0.00001 0.00002 0.00004 0.00009 0.00006 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00003 0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00008 0.00006 0.00001 -0.00021 0.00000 0.00003 0.00003 0.00012 0.00015 -0.00003 -0.00005 0.00003 0.00004 0.00003 0.00003 0.00006 0.00004 0.00004 0.00002 0.00004 0.00005 0.00005 -0.00005 -0.00015 0.00003 -0.00011 0.00018 0.00011 -0.00002 0.00001 -0.00003 0.00005 -0.00004 0.00003 -0.00004 -0.00009 -0.00004 -0.00009 0.00015 0.00013 0.00000 0.00009 -0.00009 0.00003 -0.00009 0.00005 -0.00003 -0.00003 0.00000 -0.00002 0.00009 0.00002 -0.00003 -0.00001 -0.00006 0.00000 0.00008 0.00004 -0.00015 0.00004 -0.00001 0.00008 -0.00004 0.00007 0.00001 -0.00011 -0.00001 -0.00030 -0.00036 -0.00038 -0.00006 -0.00012 -0.00013 -0.00011 -0.00017 -0.00019 -0.00035 0.00034 -0.00062 0.00007 -0.00043 0.00026 0.00039 0.00039 0.00040 0.00062 0.00063 0.00063 0.00040 0.00041 0.00041 -0.00112 -0.00126 -0.00120 -0.00107 -0.00122 -0.00115 -0.00103 -0.00117 -0.00111 0.00016 0.00025 0.00031 0.00019 0.00028 0.00034 0.00023 0.00032 0.00038 0.00007 -0.00006 -0.00008 0.00028 0.00015 0.00013 0.00021 0.00008 0.00006 0.00042 -0.00027 0.00022 -0.00047 0.00042 -0.00027 -0.00087 -0.00083 -0.00083 -0.00067 -0.00063 -0.00063 -0.00088 -0.00085 -0.00085 0.00013 0.00002 0.00017 0.00018 -0.00018 -0.00004 -0.00006 0.00003 0.00005 0.00020 0.00017 0.00003 -0.00008 0.00005 -0.00003 -0.00006 0.00001 -0.00001 0.00004 0.00002 -0.00001 -0.00002 -0.00001 -0.00013 -0.00016 0.00013 -0.00005 0.00010 0.00012 0.00001 -0.00021 -0.00018 0.00006 0.00017 0.00015 -0.00010 0.00022 0.00009 -0.00012 -0.00007 -0.00004 -0.00005 0.00002 0.00017 -0.00017 -0.00011 0.00013 0.00005 -0.00004 0.00000 -0.00004 0.00005 -0.00015 0.00014 -0.00003 0.00004 0.00005 0.00015 0.00010 -0.00012 -0.00002 -0.00017 0.00014 0.00000 -0.00015 -0.00007 -0.00006 0.00015 -0.00037 -0.00033 -0.00026 -0.00013 -0.00009 -0.00002 -0.00027 -0.00023 -0.00016 0.00064 0.00023 0.00034 -0.00007 0.00052 0.00011 0.00083 0.00101 0.00099 0.00114 0.00132 0.00130 0.00098 0.00116 0.00114 0.00113 0.00111 0.00106 0.00108 0.00106 0.00101 0.00114 0.00112 0.00108 0.00041 0.00018 0.00048 0.00019 -0.00004 0.00026 0.00053 0.00030 0.00060 -0.00019 -0.00010 -0.00007 -0.00011 -0.00001 0.00002 -0.00029 -0.00019 -0.00016 -0.00045 -0.00003 -0.00032 0.00010 -0.00048 -0.00006 -0.00187 -0.00187 -0.00178 -0.00181 -0.00181 -0.00172 -0.00162 -0.00162 -0.00153 0.00011 0.00010 0.00023 0.00018 -0.00039 -0.00004 -0.00003 0.00006 0.00018 0.00035 0.00014 -0.00002 -0.00006 0.00009 0.00000 -0.00003 0.00007 0.00003 0.00008 0.00004 0.00004 0.00003 0.00003 -0.00019 -0.00031 0.00016 -0.00016 0.00027 0.00023 -0.00001 -0.00020 -0.00021 0.00012 0.00013 0.00017 -0.00013 0.00013 0.00005 -0.00021 0.00008 0.00009 -0.00004 0.00012 0.00008 -0.00014 -0.00020 0.00018 0.00004 -0.00006 0.00002 -0.00006 0.00013 -0.00012 0.00011 -0.00004 -0.00002 0.00005 0.00023 0.00013 -0.00028 0.00002 -0.00018 0.00022 -0.00004 -0.00008 -0.00007 -0.00017 0.00013 -0.00067 -0.00069 -0.00063 -0.00019 -0.00021 -0.00015 -0.00039 -0.00040 -0.00035 0.00030 0.00057 -0.00027 0.00001 0.00009 0.00036 0.00122 0.00140 0.00139 0.00177 0.00195 0.00194 0.00138 0.00157 0.00155 0.00000 -0.00016 -0.00014 0.00001 -0.00015 -0.00014 0.00011 -0.00005 -0.00003 0.00057 0.00043 0.00079 0.00037 0.00024 0.00059 0.00076 0.00062 0.00098 -0.00012 -0.00016 -0.00015 0.00017 0.00014 0.00015 -0.00008 -0.00011 -0.00010 -0.00003 -0.00030 -0.00010 -0.00037 -0.00006 -0.00033 -0.00274 -0.00270 -0.00261 -0.00248 -0.00244 -0.00235 -0.00250 -0.00247 -0.00238 2.37242 2.94256 2.93263 2.91941 2.94667 2.93948 2.08723 2.09376 2.93006 2.91426 2.90911 2.10560 2.08574 2.09283 2.08955 2.08749 2.08998 2.08701 2.08921 2.08958 2.08776 2.08937 2.08658 1.79813 1.99556 1.93950 1.93956 1.86860 1.91587 1.83464 1.95765 1.91445 1.96648 1.91446 1.87610 1.80860 2.04594 1.88559 1.98221 1.83271 1.89504 1.81650 1.96387 1.93081 1.96475 1.91405 1.87425 2.17544 2.18349 1.92416 1.94356 1.92445 1.92950 1.88401 1.88613 1.89468 1.92538 1.95513 1.91301 1.88718 1.89622 1.88553 1.93999 1.93318 1.92494 1.88679 1.89643 1.88087 -0.50229 -2.64491 1.55481 -2.60909 1.53148 -0.55199 1.49343 -0.64919 -2.73265 -2.99698 0.15922 -0.85234 2.30387 1.23970 -1.88728 0.92982 3.02078 -1.16718 -1.09655 0.99441 3.08964 3.12293 -1.06929 1.02593 -2.99572 -0.89251 1.20022 -1.04448 1.05873 -3.13172 1.06268 -3.11729 -1.02456 0.66850 2.80071 -1.38608 2.80542 -1.34555 0.75084 -1.38859 0.74362 2.84001 -0.55049 -2.68212 1.51563 -2.74918 1.40238 -0.68306 1.38764 -0.74399 -2.82943 -2.88321 0.24369 -0.64453 2.48237 1.42332 -1.73297 -1.15455 0.94338 3.02408 3.01858 -1.16667 0.91403 0.98698 3.08491 -1.11758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000022 0.004034 0.000834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.725387e-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 1 2 2 2 2 3 3 3 4 4 4 4 5 5 7 7 7 8 8 8 9 9 9 6 3 6 7 8 5 10 11 5 6 9 12 13 14 15 16 17 18 19 20 21 22 23 1.2554 1.5571 1.5518 1.5448 1.5595 1.5555 1.1045 1.1079 1.5504 1.542 1.5394 1.1142 1.1038 1.1074 1.1057 1.1047 1.1059 1.1044 1.1055 1.1057 1.1048 1.1056 1.1042 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 7 2 2 2 5 5 10 5 5 5 6 6 9 3 3 3 4 4 13 1 1 2 2 2 2 15 15 16 2 2 2 18 18 19 4 4 4 21 21 22 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 7 7 7 7 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 6 6 6 7 7 7 8 8 8 3 3 7 7 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 2 2 2 10 10 10 11 11 11 6 6 6 9 9 9 12 12 12 5 5 9 9 12 12 5 5 5 6 6 6 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 5 10 11 5 10 11 5 10 11 1 4 1 4 1 4 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 4 13 14 4 13 14 4 13 14 3 13 14 3 13 14 3 13 14 1 2 1 2 1 2 21 22 23 21 22 23 21 22 -28.7407 -151.5027 89.1203 -149.4789 87.7591 -31.6179 85.5893 -37.1727 -156.5497 -171.7315 9.0899 -48.8199 132.0015 71.0248 -108.1538 53.2052 172.9978 -66.9538 -62.9289 56.8638 176.9122 178.8517 -61.3557 58.6927 -171.6424 -51.128 68.7755 -59.8446 60.6698 -179.4266 60.8808 -178.6048 -58.7013 38.27 160.4444 -79.4618 160.7175 -77.1081 42.9857 -79.6039 42.5705 162.6644 -31.5336 -153.665 86.8479 -157.5265 80.3421 -39.145 79.5101 -42.6213 -162.1085 -165.1942 13.9798 -36.9232 142.2508 81.5532 -99.2729 -65.9939 54.2067 173.4165 173.094 -66.7054 52.5045 56.693 176.8936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:9,7,8,5,3,4,6,2,1/E:(2,3)/CRV:7.3,9.1/rA:23O1CCCCC3CCCHHHHHHHHHHHHHH/rB:;s2;;s3s4;s1s2s4;s2;s2;s4;s3;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.431787 0.000000 3.553790 1.539184 0.000000 2.423648 2.521578 2.409093 0.000000 3.541159 2.430899 1.525054 1.528852 0.000000 1.225578 1.523375 2.367637 1.516720 2.363266 0.000000 2.981376 1.525349 2.533160 3.672322 3.738965 2.517654 0.000000 3.093061 1.529384 2.544173 3.479693 3.188666 2.489661 2.518286 0.000000 2.957037 3.734121 3.750674 1.515606 2.536925 2.527198 4.981811 4.283182 0.000000 4.473828 2.206591 1.094964 3.381099 2.181656 3.320811 3.058204 2.671453 4.578835 0.000000 3.947703 2.186227 1.097836 2.779239 2.150366 2.846091 2.603372 3.463865 4.251418 1.768241 0.000000 2.848730 3.088517 2.821503 1.096085 2.165869 2.125361 3.891922 4.315408 2.164740 3.862049 2.756094 0.000000 4.462624 3.397152 2.182142 2.185631 1.094528 3.314890 4.544654 4.225643 3.015444 2.648261 2.409792 2.414657 0.000000 3.909309 2.820449 2.163351 2.182347 1.096763 2.832332 4.290326 3.026456 2.649103 2.431176 3.047650 3.065525 1.769007 0.000000 3.156462 2.178203 2.790571 3.654784 3.894740 2.731175 1.095965 3.478701 5.051182 3.491684 2.441502 3.554160 4.526088 4.668067 0.000000 2.843728 2.176108 3.492555 4.224415 4.534867 2.830061 1.095892 2.748294 5.352344 4.014901 3.659992 4.493969 5.430787 4.979969 1.761440 0.000000 4.035878 2.174553 2.803351 4.493783 4.232946 3.472699 1.095306 2.813327 5.842210 2.950524 2.823576 4.728826 4.951450 4.712108 1.773600 1.773018 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1.44778 1.73089 22.43154 22.56438 22.57354 22.62996 22.65141 22.68264 22.68639 22.70609 41.57172 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 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 -18.74966 -9.97140 -9.91047 -9.90276 -9.89082 -9.88921 -9.88669 -9.88160 -9.88023 -0.96424 -0.78353 -0.71836 -0.65534 -0.62522 -0.59242 -0.57020 -0.51667 -0.45596 -0.43719 -0.40943 -0.39024 -0.38843 -0.38208 -0.36370 -0.36148 -0.33979 -0.33211 -0.31820 -0.31634 -0.31425 -0.29443 -0.28565 -0.28375 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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 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 1.13247 0.85918 0.97569 0.83862 1.33529 1.09282 0.96671 0.43301 0.19555 0.34179 1.17428 0.81397 0.72877 0.46520 0.87781 0.86992 0.86750 -0.03757 -0.00126 -0.05319 1.17426 0.81415 0.72287 0.63313 0.87544 0.88628 0.91938 0.09986 0.15525 0.22381 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-117.1212 0.2393 5.7440 0.0012 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:9,7,8,5,3,4,6,2,1/E:(2,3)/CRV:7.3,9.1/rA:23O1CCCCC3CCCHHHHHHHHHHHHHH/rB:;s2;;s3s4;s1s2s4;s2;s2;s4;s3;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.489703 0.000000 3.649023 1.557083 0.000000 2.486005 2.538041 2.448865 0.000000 3.637417 2.471350 1.555527 1.550428 0.000000 1.255376 1.551763 2.433620 1.541974 2.430743 0.000000 3.024772 1.544790 2.606675 3.733775 3.825674 2.554060 0.000000 3.114590 1.559517 2.570257 3.482052 3.226318 2.501793 2.539154 0.000000 3.003667 3.823638 3.860007 1.539360 2.637524 2.578119 5.073717 4.380185 0.000000 4.559416 2.223252 1.104530 3.428654 2.227945 3.383868 3.119570 2.687322 4.713611 0.000000 4.056912 2.194360 1.107933 2.846178 2.192746 2.919978 2.676055 3.492978 4.356561 1.784033 0.000000 2.898793 3.063889 2.826145 1.114247 2.171403 2.123373 3.912892 4.303020 2.168828 3.885017 2.780704 0.000000 4.567541 3.445666 2.225499 2.221777 1.103757 3.389172 4.649403 4.277281 3.101232 2.719000 2.467810 2.439409 0.000000 3.994908 2.879986 2.204429 2.187831 1.107429 2.896639 4.382740 3.074601 2.765913 2.487976 3.098925 3.075352 1.781790 0.000000 3.313409 2.203046 2.833579 3.778053 3.987309 2.843310 1.105743 3.515854 5.193968 3.503144 2.468694 3.632247 4.625435 4.767127 0.000000 2.769433 2.188204 3.550493 4.203152 4.576742 2.777270 1.104668 2.791792 5.347217 4.089029 3.713061 4.428188 5.487376 5.037293 1.787573 0.000000 4.062517 2.193031 2.926856 4.590192 4.363382 3.517668 1.105930 2.774953 5.965659 3.056092 2.982172 4.809358 5.124408 4.827707 1.790070 1.794719 0.000000 2.876409 2.201721 3.525428 3.983023 4.083024 2.734871 2.792445 1.104382 4.687672 3.763132 4.352417 4.789073 5.173499 3.931558 3.816433 2.589831 3.132471 0.000000 3.459918 2.224045 2.777874 3.343119 2.936213 2.767749 3.517623 1.105521 3.962442 2.816884 3.849684 4.333733 3.960425 2.426783 4.389273 3.816722 3.793892 1.789470 0.000000 4.126908 2.193545 2.882078 4.379978 3.837792 3.473706 2.764193 1.105737 5.381721 2.598905 3.722117 5.124316 4.778486 3.670164 3.782090 3.128002 2.539326 1.795298 1.789436 0.000000 4.044200 4.663431 4.384074 2.194732 2.968639 3.532245 5.918213 5.290819 1.104774 5.186282 4.762707 2.497712 3.038787 3.117769 5.926043 6.297697 6.773191 5.706869 4.798593 6.225374 0.000000 3.282994 3.956609 4.089265 2.190637 2.876525 2.898990 5.341237 4.103328 1.105632 4.765174 4.812284 3.097088 3.478926 2.566267 5.672146 5.559813 6.144419 4.364612 3.466450 5.098916 1.789493 0.000000 2.737499 4.255226 4.582979 2.183547 3.568587 2.781340 5.297900 4.846501 1.104151 5.521111 4.987167 2.532066 4.074662 3.780923 5.361702 5.376036 6.292490 4.930376 4.571398 5.912641 1.794588 1.785009 0.000000 2.2862582 1.4108907 1.1249819 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= 117 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3345 LenP2D= 12195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.75D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.674343499422 -387.774517379387 -0.100173879965 -387.889420151892 -0.114902772505 -387.385975008561 0.503445143332 -387.889810079256 -0.503835070695 -387.946694953457 -0.056884874201 -387.946876218729 -0.000181265272 -387.946897754897 -0.000021536168 -387.946898612617 -0.000000857720 -387.947111610694 -0.000212998077 -387.947111753864 -0.000000143170 -387.947111745915 0.000000007949 -387.947111757756 -0.000000011841 -387.947111759582 -0.000000001826 -387.947111759605 -0.000000000023 -387.947111759606 -0.000000000001 -387.947111760 16 3.865179299115e+02 -1.874412371596e+03 6.141252043351e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25713738. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.68700312e-02 -1.15818160e+00 2.36780652e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000459565 0.047962018 -0.003104941 -0.003504579 -0.011420702 0.009253028 -0.005242881 -0.010046988 -0.002493938 -0.001337699 -0.010224129 -0.014001584 0.004837775 -0.012022346 0.006702283 -0.000538893 -0.014607203 0.005248443 -0.004308127 0.007585641 0.001632797 -0.000091335 0.002747993 -0.007703781 0.008929114 0.009273225 0.002628682 -0.005178441 -0.004257721 -0.001903143 -0.002818940 0.000630276 0.006122592 0.001988308 0.000090550 0.008429019 0.003825663 -0.005903364 0.001037083 0.003209378 0.000977756 -0.006043990 0.001480561 -0.000819862 0.006247671 -0.001515941 0.005650935 -0.002086657 -0.004865966 -0.004747387 -0.000952762 -0.001278469 0.005834351 -0.000362320 0.004565460 -0.003217137 -0.004452888 -0.004935454 -0.004393279 0.000101283 0.005268881 -0.004266344 0.000634703 -0.001695082 -0.000735847 -0.005799817 0.002747104 0.005909564 0.000868235 0.047962018 0.007985884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -387.954635369521 -387.954719630302 -0.000084260781 -387.954718469581 0.000001160721 -387.954719802710 -0.000001333128 -387.954851343780 -0.000131541071 -387.954851496221 -0.000000152441 -387.954851484190 0.000000012030 -387.954851501882 -0.000000017692 -387.954851504765 -0.000000002882 -387.954851504814 -0.000000000049 -387.954851504814 0.000000000000 -387.954851504809 0.000000000006 -387.954851505 12 3.859053599977e+02 -1.858330943866e+03 6.064826496933e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25712549. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -18.753023 -9.977359 -9.918079 -9.910905 -9.899732 -9.897503 -9.890736 -9.886086 -9.884731 -0.947957 -0.771977 -0.709746 -0.651175 -0.619715 -0.589280 -0.570465 -0.510894 -0.448946 -0.431593 -0.407214 -0.385667 -0.384376 -0.378451 -0.361294 -0.358738 -0.338836 -0.327403 -0.319075 -0.315955 -0.310011 -0.294328 -0.284684 -0.283120 -0.280006 -0.191378 -0.062282 0.077455 0.089246 0.092511 0.107786 0.119521 0.124747 0.125980 0.138574 0.145453 0.151799 0.163461 0.165890 0.177959 0.183046 0.189415 0.193911 0.196749 0.204464 0.208173 0.220013 0.229496 0.246739 0.256324 0.268312 0.279891 0.286736 0.311699 0.323978 0.338863 0.348019 0.354330 0.368702 0.382364 0.390465 0.413178 0.430898 0.436590 0.454307 0.484461 0.493483 0.521579 0.524567 0.540864 0.566457 0.581188 0.616783 0.677120 0.690802 0.815335 0.835348 0.844914 0.889318 0.917538 0.943590 0.959206 0.962539 1.003373 1.028408 1.064811 1.081214 1.097269 1.116737 1.120075 1.137537 1.149179 1.186095 1.193420 1.234725 1.274708 1.289286 1.359354 1.440585 1.724732 22.422839 22.560115 22.570383 22.622704 22.644097 22.666924 22.671025 22.691501 41.567035 29.116668 15.955237 15.958654 15.957169 15.957782 15.957316 15.956618 15.957067 15.956519 2.646923 1.388687 1.377297 1.417584 1.335720 1.480359 1.423389 1.278362 1.248793 1.164931 1.446586 1.109774 1.080029 1.166531 1.332270 1.121052 1.041544 1.258636 1.324555 1.337903 1.421757 1.464375 1.455007 1.193792 1.460280 2.203516 1.994162 1.026573 1.093321 1.098310 1.093941 1.114394 1.098722 1.199256 1.386157 1.233238 1.052765 1.011307 1.086328 1.022529 1.105191 1.223486 1.285927 1.037520 1.093722 1.356041 1.181071 1.336683 1.662059 1.372484 1.390672 1.459220 1.583894 1.345711 1.474313 1.442518 1.616325 2.017371 1.968567 1.772730 1.923490 2.682094 2.269936 2.177933 2.443358 2.324116 1.929237 2.115647 2.457284 2.350878 1.710877 2.071762 1.814477 2.209237 1.928989 2.543459 2.505748 2.867776 3.070763 2.856468 3.061095 3.151869 3.066661 2.991223 2.891853 2.610752 2.654474 2.623948 2.616393 2.678762 2.639128 2.593940 2.703996 2.674514 2.671684 2.742694 2.941621 2.870138 2.827009 5.199511 57.417594 57.407059 57.412059 57.393535 57.399039 57.382961 57.388947 57.382323 105.842107 3.859053599977D+02 PT601.100S 2017-07-12T16:22:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C H H H H H H H H H H H H H H -0.171139 0.294581 -0.504413 -0.128804 -0.502815 0.066656 -0.756584 -0.753559 -0.733985 0.227700 0.215699 0.258647 0.232778 0.217526 0.216462 0.237801 0.218227 0.241260 0.222209 0.223862 0.219659 0.216084 0.242149 0.00000 -9.89750 -9.89074 -9.88609 -9.88473 -0.94796 -0.77198 -0.70975 -0.65117 -0.61971 -0.58928 -0.57046 -0.51089 -0.44895 -0.43159 -0.40721 -0.38567 -0.38438 -0.37845 -0.36129 -0.35874 -0.33884 -0.32740 -0.31908 -0.31596 -0.31001 -0.29433 -0.28468 -0.28312 -0.28001 -0.19138 -0.06228 0.07745 0.08925 0.09251 0.10779 0.11952 0.12475 0.12598 0.13857 0.14545 0.15180 0.16346 0.16589 0.17796 0.18305 0.18942 0.19391 0.19675 0.20446 0.20817 0.22001 0.22950 0.24674 0.25632 0.26831 0.27989 0.28674 0.31170 0.32398 0.33886 0.34802 0.35433 0.36870 0.38236 0.39047 0.41318 0.43090 0.43659 0.45431 0.48446 0.49348 0.52158 0.52457 0.54086 0.56646 0.58119 0.61678 0.67712 0.69080 0.81533 0.83535 0.84491 0.88932 0.91754 0.94359 0.95921 0.96254 1.00337 1.02841 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0.04895 -0.85780 0.15497 -0.11953 -0.14785 -0.49901 0.14161 -0.42271 -0.40836 -0.38176 -0.09196 -0.04439 -0.22487 0.57560 0.89661 -0.11405 0.27454 0.20019 0.33217 -0.27493 0.14674 0.32359 0.06141 -0.73231 -0.84367 0.31145 0.60135 0.07921 -0.47836 0.11521 -0.36096 -0.67257 0.18153 -0.98363 1.86048 -0.32522 0.82435 -0.49953 -0.41073 -0.70918 0.27684 0.12488 0.22480 -0.03458 0.01412 0.05287 -0.04569 -0.07944 0.00807 -0.09987 -0.03668 0.02181 0.05881 -0.04609 0.00796 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 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 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 1.13253 0.85913 0.97822 0.85292 1.33439 1.07043 0.96469 0.44287 0.21002 0.35144 1.17437 0.81398 0.72621 0.50035 0.86574 0.85742 0.85385 -0.02069 -0.00430 -0.02781 1.17431 0.81418 0.72213 0.65261 0.86278 0.87740 0.91459 0.10245 0.14789 0.21165 1.17431 0.81409 0.72534 0.56445 0.86975 0.86029 0.89945 0.02316 0.04164 0.14387 1.17430 0.81423 0.72311 0.63089 0.86188 0.87824 0.91522 0.10476 0.15113 0.22762 1.17475 0.81370 0.79436 0.40966 0.92478 0.86547 0.62824 0.05254 0.06098 0.18766 1.17425 0.81428 0.72505 0.71234 0.88063 0.92612 0.89913 0.18074 0.22337 0.20117 1.17427 0.81427 0.72516 0.71015 0.91265 0.93332 0.85286 0.23287 0.24559 0.13165 1.17424 0.81434 0.72496 0.70182 0.87471 0.92885 0.90557 0.16908 0.22027 0.20789 0.51446 0.26477 0.51388 0.27723 0.50767 0.25606 0.51501 0.25741 0.51374 0.27912 0.51109 0.27606 0.50772 0.25250 0.50999 0.27838 0.50892 0.24976 0.51212 0.26750 0.51003 0.27122 0.51063 0.27492 0.50983 0.27778 0.50733 0.24764 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 O C C C C C C C C H H H H H H H H H H H H H H -0.196655 0.260897 -0.480000 -0.116353 -0.481395 0.087855 -0.737087 -0.732784 -0.721725 0.220766 0.208893 0.236274 0.227581 0.207145 0.212858 0.239782 0.211633 0.241315 0.220380 0.218757 0.214454 0.212385 0.245024 0.00000 -4.43626071e-02 -1.19185919e+00 4.46830957e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1128 -3.0294 0.1136 3.0336 -53.6549 -63.2389 -54.4037 -0.7835 0.7952 -0.2465 3.4443 -6.1397 2.6954 -0.7835 0.7952 -0.2465 2.8723 -6.9585 6.8586 -1.3575 2.3366 1.8772 2.3448 2.7092 0.9536 -0.5679 -912.7265 -500.9698 -260.7379 4.0970 17.7997 -4.3016 -1.3271 4.3945 0.4066 -225.1114 -200.2131 -121.1178 0.0131 6.9229 -0.9664 0 -387.9548515 2.174E-9 4.85E-5 2.5607336,-4.5647221,2.0039885,-0.5824998,0.5912227,-0.183291 C01 [X(C8H14O1)] -0.0443626 -1.1918592 0.0446831 @ 0.000013607 0.000134071 -0.000020771 -0.000074711 -0.000029735 -0.000228862 0.000045998 -0.000059913 0.000020271 0.000061708 -0.000067792 0.000040329 -0.000058483 -0.000080091 0.000019982 -0.000034395 -0.000041171 0.000060861 -0.000010259 0.000068165 0.000070753 0.000022118 0.000001239 0.000162572 0.000015644 0.000045857 -0.000033218 -0.000010858 0.000026402 -0.000004235 -0.000007384 0.000032641 0.000031487 0.000011175 0.000002984 -0.000001610 0.000001458 0.000029801 0.000007870 0.000009185 0.000020320 -0.000034160 0.000011053 0.000001024 -0.000000291 -0.000010102 -0.000013519 -0.000010518 -0.000011618 -0.000028295 0.000001002 0.000011002 0.000003926 -0.000018752 0.000000160 -0.000011834 -0.000039039 -0.000010237 -0.000017912 -0.000014237 0.000025697 0.000009545 0.000002771 0.000000407 -0.000028553 -0.000014870 -0.000001168 0.000002840 0.000002665 112.08500000000001 AuxInfo=1/0/N:9,7,8,5,3,4,6,2,1/E:(2,3)/CRV:7.3,9.1/rA:23O1CCCCC3CCCHHHHHHHHHHHHHH/rB:;s2;;s3s4;s1s2s4;s2;s2;s4;s3;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000138297 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:9,7,8,5,3,4,6,2,1/E:(2,3)/CRV:7.3,9.1/rA:23O1CCCCC3CCCHHHHHHHHHHHHHH/rB:;s2;;s3s4;s1s2s4;s2;s2;s4;s3;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21203.inp" -scrdir="/scratch/" chk=000138297-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 000138297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000186 0.000044 0.009037 0.003188 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.265007e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 477.9880931980 118 272 118 35 35 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 23 23 23 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 0 112.08500000000001 AuxInfo=1/0/N:9,7,8,5,3,4,6,2,1/E:(2,3)/CRV:7.3,9.1/rA:23O1CCCCC3CCCHHHHHHHHHHHHHH/rB:;s2;;s3s4;s1s2s4;s2;s2;s4;s3;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.489704 0.000000 3.649023 1.557083 0.000000 2.486005 2.538041 2.448865 0.000000 3.637416 2.471350 1.555526 1.550428 0.000000 1.255376 1.551763 2.433620 1.541975 2.430743 0.000000 3.024772 1.544790 2.606674 3.733775 3.825674 2.554060 0.000000 3.114591 1.559517 2.570257 3.482052 3.226317 2.501792 2.539153 0.000000 3.003667 3.823638 3.860006 1.539359 2.637524 2.578119 5.073716 4.380185 0.000000 4.559417 2.223252 1.104530 3.428654 2.227945 3.383868 3.119570 2.687322 4.713611 0.000000 4.056912 2.194360 1.107933 2.846178 2.192746 2.919979 2.676055 3.492977 4.356561 1.784033 0.000000 2.898793 3.063889 2.826145 1.114246 2.171404 2.123374 3.912892 4.303020 2.168826 3.885017 2.780704 0.000000 4.567541 3.445665 2.225498 2.221777 1.103757 3.389172 4.649402 4.277281 3.101232 2.718999 2.467810 2.439410 0.000000 3.994908 2.879986 2.204430 2.187830 1.107429 2.896640 4.382740 3.074601 2.765912 2.487977 3.098925 3.075352 1.781790 0.000000 3.313410 2.203046 2.833580 3.778054 3.987309 2.843311 1.105743 3.515854 5.193968 3.503145 2.468694 3.632248 4.625436 4.767128 0.000000 2.769433 2.188204 3.550494 4.203153 4.576742 2.777270 1.104668 2.791792 5.347217 4.089030 3.713062 4.428188 5.487376 5.037293 1.787573 0.000000 4.062517 2.193030 2.926856 4.590192 4.363381 3.517667 1.105930 2.774953 5.965658 3.056092 2.982172 4.809359 5.124408 4.827708 1.790070 1.794720 0.000000 2.876409 2.201721 3.525428 3.983023 4.083023 2.734871 2.792445 1.104382 4.687672 3.763133 4.352418 4.789073 5.173499 3.931558 3.816434 2.589831 3.132471 0.000000 3.459918 2.224045 2.777874 3.343118 2.936212 2.767748 3.517622 1.105521 3.962441 2.816884 3.849684 4.333732 3.960425 2.426782 4.389272 3.816722 3.793892 1.789469 0.000000 4.126909 2.193545 2.882079 4.379978 3.837792 3.473706 2.764192 1.105736 5.381721 2.598906 3.722117 5.124316 4.778486 3.670165 3.782090 3.128002 2.539325 1.795298 1.789436 0.000000 4.044199 4.663431 4.384073 2.194731 2.968639 3.532245 5.918212 5.290818 1.104774 5.186281 4.762707 2.497711 3.038787 3.117768 5.926043 6.297697 6.773190 5.706869 4.798593 6.225373 0.000000 3.282994 3.956609 4.089265 2.190637 2.876524 2.898989 5.341236 4.103327 1.105632 4.765173 4.812283 3.097088 3.478926 2.566267 5.672146 5.559813 6.144419 4.364612 3.466449 5.098916 1.789493 0.000000 2.737499 4.255227 4.582979 2.183548 3.568588 2.781341 5.297900 4.846501 1.104151 5.521111 4.987167 2.532065 4.074663 3.780923 5.361703 5.376036 6.292490 4.930376 4.571398 5.912641 1.794589 1.785009 0.000000 C8H14O 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 0 112.08500000000001 AuxInfo=1/0/N:9,7,8,5,3,4,6,2,1/E:(2,3)/CRV:7.3,9.1/rA:23O1CCCCC3CCCHHHHHHHHHHHHHH/rB:;s2;;s3s4;s1s2s4;s2;s2;s4;s3;s3;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.2862582 1.4108909 1.1249819 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= 3403 NPrTT= 16884 LenC2= 3345 LenP2D= 12195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.75D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.695916434590 -387.788612036575 -0.092695601985 -387.876778511925 -0.088166475349 -387.218177898386 0.658600613539 -387.880490130985 -0.662312232600 -387.954598709357 -0.074108578372 -387.954651592739 -0.000052883382 -387.954703467401 -0.000051874662 -387.954705562756 -0.000002095356 -387.954842837808 -0.000137275051 -387.954842934823 -0.000000097016 -387.954842898344 0.000000036480 -387.954843002725 -0.000000104382 -387.954843004802 -0.000000002077 -387.954843004878 -0.000000000076 -387.954843004880 -0.000000000002 -387.954843005 16 3.859053868197e+02 -1.858330996467e+03 6.064826734443e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25712749. IVT= 61984 IEndB= 61984 NGot= 402653184 MDV= 377940470 LenX= 377940470 LenY= 377926105 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25715994. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.03D-15 1.39D-09 XBig12= 9.44D+01 3.46D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.03D-15 1.39D-09 XBig12= 4.19D+01 1.62D+00. 69 vectors produced by pass 2 Test12= 4.03D-15 1.39D-09 XBig12= 3.68D-02 1.96D-02. 69 vectors produced by pass 3 Test12= 4.03D-15 1.39D-09 XBig12= 1.06D-05 3.53D-04. 28 vectors produced by pass 4 Test12= 4.03D-15 1.39D-09 XBig12= 3.72D-10 1.95D-06. 3 vectors produced by pass 5 Test12= 4.03D-15 1.39D-09 XBig12= 1.81D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 307 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.415 0.267 85.022 -0.509 -0.414 74.106 132.357 -0.538 153.162 -2.831 -1.236 121.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT618S 2017-07-12T16:25:00.000+02:00 -18.75302 -9.97736 -9.91808 -9.91090 -9.89973 -9.89750 -9.89074 -9.88609 -9.88473 -0.94796 -0.77198 -0.70975 -0.65117 -0.61971 -0.58928 -0.57046 -0.51089 -0.44895 -0.43159 -0.40721 -0.38567 -0.38438 -0.37845 -0.36129 -0.35874 -0.33884 -0.32740 -0.31908 -0.31595 -0.31001 -0.29433 -0.28468 -0.28312 -0.28001 -0.19138 -0.06228 0.07745 0.08924 0.09251 0.10779 0.11953 0.12475 0.12598 0.13858 0.14545 0.15180 0.16346 0.16589 0.17796 0.18305 0.18942 0.19391 0.19675 0.20446 0.20817 0.22001 0.22950 0.24674 0.25632 0.26831 0.27989 0.28673 0.31170 0.32398 0.33886 0.34801 0.35433 0.36870 0.38236 0.39046 0.41318 0.43090 0.43659 0.45431 0.48446 0.49349 0.52158 0.52456 0.54086 0.56647 0.58119 0.61679 0.67712 0.69081 0.81533 0.83535 0.84491 0.88932 0.91754 0.94359 0.95921 0.96254 1.00337 1.02841 1.06481 1.08121 1.09727 1.11674 1.12007 1.13754 1.14918 1.18610 1.19342 1.23473 1.27471 1.28929 1.35935 1.44058 1.72474 22.42284 22.56011 22.57038 22.62270 22.64410 22.66692 22.67102 22.69150 41.56704 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 O C C C C C C C C H H H H H H H H H H H H H H -0.196669 0.260926 -0.480010 -0.116382 -0.481447 0.087907 -0.737118 -0.732797 -0.721690 0.220770 0.208894 0.236267 0.227592 0.207165 0.212859 0.239784 0.211634 0.241316 0.220384 0.218760 0.214451 0.212384 0.245022 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 -0.196669 0.260926 -0.050346 0.119885 -0.046690 0.087907 -0.072842 -0.052337 -0.049834 0.00000 -4.63980959e-02 1.19213374e+00 -3.46253335e-02 9.34153643e+01 2.66633011e-01 8.50220265e+01 -5.09225258e-01 -4.13561820e-01 7.41061083e+01 -17.9520 -6.0835 -0.0008 -0.0008 -0.0006 14.5777 53.9785 165.9289 184.6945 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 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