Gaussian 09 GINC-KIMIK2029 CBGUSER 000269444 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 147.538 0 1 AuxInfo=1/0/N:9,7,10,6,8,3,5,4,1,2/rA:21ClOCCCCCCCCHHHHHHHHHHH/rB:;;s2s3;s2s4;s5;s3s6;s3;s6s8;s1s8;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31695.inp" -scrdir="/scratch/" chk=000269444.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 4 5 4 7 8 11 5 12 6 13 7 9 14 15 16 9 10 17 18 19 20 21 1.7939 1.4653 1.4639 1.5438 1.56 1.5676 1.0949 1.5248 1.0783 1.5461 1.077 1.5605 1.5574 1.0936 1.0943 1.1017 1.5648 1.5214 1.1148 1.099 1.1002 1.1062 1.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 4 4 7 7 8 2 2 3 3 5 2 2 4 4 6 5 5 5 7 7 9 3 3 3 6 6 15 3 3 3 9 9 10 6 6 6 8 8 18 1 1 1 8 8 20 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 11 8 11 11 3 12 5 12 12 6 13 6 13 13 7 9 14 9 14 14 6 15 16 15 16 16 9 10 17 10 17 17 8 18 19 18 19 19 8 20 21 20 21 21 101.9133 106.751 114.9607 100.1464 116.6845 114.5663 113.907 115.1354 104.4826 121.1973 127.9702 113.64 115.3567 104.352 127.6969 121.433 101.9682 105.2089 115.1509 101.2342 116.1812 115.2171 94.6464 114.1935 112.9058 114.0258 113.0126 107.8122 103.29 114.4069 108.1162 112.3283 109.7139 108.7862 103.6718 111.9899 110.899 112.844 110.9819 106.553 108.8081 107.4512 107.43 111.7113 113.0998 108.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 7 7 7 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 3 3 12 12 2 2 2 4 4 4 13 13 13 5 5 5 9 9 9 14 14 14 5 5 5 7 7 7 14 14 14 3 3 3 10 10 10 17 17 17 3 3 3 9 9 9 17 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 5 12 2 5 12 2 5 12 6 15 16 6 15 16 6 15 16 9 10 17 9 10 17 9 10 17 6 13 6 13 7 9 14 7 9 14 7 9 14 3 15 16 3 15 16 3 15 16 8 18 19 8 18 19 8 18 19 6 18 19 6 18 19 6 18 19 1 20 21 1 20 21 1 20 21 -27.6085 34.0746 -171.8614 -132.1761 -70.4929 83.571 99.5808 161.264 -44.6721 -52.8582 -171.8273 64.5379 56.8357 -62.1335 174.2317 -178.9255 62.1054 -61.5294 68.5089 -53.8934 -175.2619 -37.3262 -159.7284 78.903 -163.0181 74.5797 -46.7889 -0.2352 151.1721 -151.9037 -0.4965 28.0421 133.3499 -98.6691 -33.6766 71.6313 -160.3877 172.6706 -82.0216 45.9594 52.7134 171.8178 -64.5952 -55.6783 63.4261 -172.9868 178.7524 -62.1432 61.4438 -72.3292 49.6169 168.5042 33.5192 155.4653 -85.6474 159.7297 -78.3242 40.5631 2.3526 -119.0222 121.4623 126.133 4.7582 -114.7573 -112.7369 125.8883 6.3728 -56.8391 -175.3035 62.4548 -174.1789 67.3567 -54.885 64.1602 -54.3043 -176.5459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 18387 LenC2= 3609 LenP2D= 12979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.86D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00414 0.00479 0.01305 0.01504 0.01875 0.01935 0.02409 0.03220 0.03707 0.03782 0.04020 0.04225 0.04415 0.04678 0.05037 0.05430 0.05527 0.05631 0.05793 0.06471 0.06770 0.06914 0.07671 0.08569 0.10469 0.11081 0.11396 0.12199 0.13351 0.15383 0.15560 0.16024 0.17546 0.20302 0.20428 0.22312 0.22732 0.23223 0.24020 0.24795 0.26266 0.27258 0.27629 0.28637 0.30881 0.32020 0.32881 0.33046 0.33483 0.33534 0.33749 0.33950 0.34301 0.34390 0.34741 0.36203 0.36299 RFO step: Lambda=-1.86293033D-06. 1 2 3 0.00131817 0.00000146 0.00000000 0.00000189 0.00000138 0.00000138 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 A46 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.59191 2.87319 2.86642 2.90789 2.94543 2.97415 2.07650 2.83938 2.06651 2.91269 2.06901 2.94418 2.96339 2.07936 2.08545 2.07677 3.00111 2.88459 2.09007 2.09289 2.08592 2.07993 2.07979 1.77931 1.85053 2.02183 1.74794 2.04386 1.98674 2.01399 1.99409 1.83396 2.13007 2.17583 2.01316 2.00713 1.83131 2.17160 2.12488 1.77899 1.82015 2.02022 1.76712 2.03787 2.00430 1.65998 1.96248 1.97343 1.96164 1.97369 1.92137 1.79549 2.03880 1.88320 1.94003 1.91417 1.88847 1.80234 1.95188 1.94209 1.95738 1.93606 1.87519 1.94117 1.82498 1.83357 1.95620 1.97627 1.92191 -0.53634 0.57740 -3.09265 -2.35795 -1.24420 1.36893 1.70312 2.81686 -0.85319 -0.89785 -2.93627 1.15766 1.00351 -1.03491 3.05902 -3.12321 1.12155 -1.06771 1.18741 -0.94239 -3.07302 -0.65702 -2.78682 1.36574 -2.85280 1.30059 -0.83005 0.00067 2.57399 -2.59451 -0.02120 0.53848 2.37180 -1.69198 -0.57876 1.25457 -2.80921 3.11208 -1.33778 0.88162 0.89805 2.93715 -1.15725 -0.97658 1.06252 -3.03188 3.11715 -1.12694 1.06185 -1.26371 0.84433 2.94160 0.57852 2.68656 -1.49936 2.79025 -1.38490 0.71237 0.04848 -2.05582 2.13052 2.24370 0.13940 -1.95745 -1.95195 2.22694 0.13009 -1.05030 -3.08632 1.00970 -3.10281 1.14435 -1.04281 1.07758 -0.95844 3.13758 0.00010 -0.00031 -0.00034 -0.00006 -0.00009 0.00020 0.00004 0.00002 -0.00005 -0.00003 -0.00009 -0.00009 -0.00008 0.00009 -0.00007 0.00008 0.00005 0.00002 -0.00004 0.00004 -0.00002 0.00004 0.00000 -0.00006 0.00014 -0.00005 -0.00002 -0.00001 0.00001 -0.00013 0.00009 -0.00004 0.00009 -0.00005 -0.00013 0.00009 0.00003 -0.00007 0.00006 -0.00010 0.00009 0.00000 0.00002 0.00004 -0.00005 0.00006 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00008 0.00001 0.00005 0.00009 0.00000 -0.00007 0.00005 0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00001 0.00013 0.00006 -0.00011 0.00018 0.00007 0.00005 0.00018 0.00007 0.00005 0.00008 -0.00002 -0.00005 -0.00013 -0.00013 -0.00007 0.00000 0.00000 0.00006 -0.00001 0.00000 0.00005 -0.00003 -0.00009 -0.00005 0.00001 -0.00006 -0.00001 0.00002 -0.00004 0.00000 -0.00004 0.00002 -0.00007 -0.00001 -0.00006 -0.00004 -0.00003 0.00000 0.00002 0.00003 0.00000 0.00001 0.00002 0.00007 0.00007 0.00005 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00003 0.00006 0.00003 -0.00004 -0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00007 0.00024 0.00027 -0.00004 0.00002 0.00035 0.00000 -0.00018 0.00013 -0.00013 0.00019 0.00001 0.00015 0.00004 0.00008 -0.00001 0.00006 0.00023 -0.00006 0.00006 0.00002 -0.00004 -0.00004 -0.00029 0.00038 -0.00004 -0.00009 0.00002 0.00003 0.00034 -0.00036 -0.00009 -0.00015 0.00038 -0.00008 -0.00004 0.00029 -0.00001 -0.00011 -0.00023 -0.00026 0.00014 0.00009 0.00013 0.00006 0.00016 -0.00023 0.00011 -0.00027 0.00000 0.00020 0.00002 0.00057 -0.00005 -0.00014 -0.00010 -0.00031 0.00002 0.00010 -0.00003 -0.00007 -0.00007 0.00004 0.00009 -0.00010 -0.00006 -0.00007 0.00008 0.00007 0.00050 0.00059 0.00093 0.00059 0.00068 0.00102 0.00027 0.00036 0.00070 -0.00037 -0.00008 -0.00025 -0.00008 0.00021 0.00004 -0.00010 0.00019 0.00002 -0.00036 -0.00054 -0.00048 -0.00012 -0.00029 -0.00024 -0.00009 -0.00027 -0.00021 -0.00068 -0.00044 -0.00082 -0.00058 0.00073 0.00069 0.00065 0.00054 0.00049 0.00045 0.00027 0.00023 0.00019 -0.00011 -0.00037 -0.00032 0.00019 -0.00007 -0.00001 -0.00003 -0.00029 -0.00024 -0.00008 -0.00009 0.00001 -0.00036 -0.00038 -0.00028 -0.00009 -0.00011 -0.00001 0.00030 0.00020 0.00024 0.00093 0.00083 0.00087 0.00039 0.00029 0.00033 0.00058 0.00069 0.00062 0.00026 0.00037 0.00029 0.00067 0.00078 0.00070 0.00042 -0.00099 -0.00164 -0.00003 -0.00033 0.00008 0.00008 0.00100 -0.00043 0.00003 -0.00061 0.00009 -0.00078 0.00009 -0.00034 0.00021 -0.00032 -0.00051 0.00004 -0.00007 -0.00011 0.00015 0.00004 -0.00075 0.00144 -0.00057 0.00036 -0.00028 0.00000 -0.00039 0.00036 -0.00048 0.00091 -0.00070 -0.00142 0.00049 -0.00008 -0.00035 0.00084 -0.00061 0.00073 -0.00019 0.00066 -0.00014 -0.00031 -0.00020 0.00062 -0.00050 0.00090 0.00019 -0.00084 0.00006 -0.00084 0.00023 0.00103 -0.00045 -0.00005 -0.00009 0.00025 -0.00038 0.00046 0.00000 -0.00023 -0.00055 -0.00021 -0.00012 0.00099 0.00036 -0.00059 0.00304 0.00209 0.00134 0.00250 0.00155 0.00079 0.00172 0.00078 0.00002 -0.00217 -0.00327 -0.00223 -0.00075 -0.00185 -0.00081 -0.00064 -0.00174 -0.00070 -0.00009 -0.00094 -0.00047 0.00021 -0.00064 -0.00017 0.00031 -0.00054 -0.00008 -0.00137 -0.00038 -0.00122 -0.00023 -0.00015 0.00057 0.00062 0.00027 0.00099 0.00104 -0.00022 0.00050 0.00055 0.00125 0.00211 0.00186 0.00046 0.00133 0.00107 0.00043 0.00130 0.00104 0.00004 0.00066 0.00028 -0.00020 0.00042 0.00004 -0.00007 0.00055 0.00017 -0.00005 -0.00053 -0.00055 -0.00046 -0.00093 -0.00095 -0.00016 -0.00063 -0.00066 0.00016 0.00016 -0.00014 -0.00013 -0.00013 -0.00042 -0.00017 -0.00017 -0.00046 0.00049 -0.00075 -0.00137 -0.00007 -0.00031 0.00043 0.00008 0.00082 -0.00029 -0.00009 -0.00042 0.00010 -0.00063 0.00013 -0.00026 0.00020 -0.00026 -0.00029 -0.00002 -0.00001 -0.00009 0.00011 0.00000 -0.00104 0.00182 -0.00061 0.00026 -0.00026 0.00002 -0.00005 0.00000 -0.00058 0.00075 -0.00032 -0.00151 0.00045 0.00021 -0.00036 0.00073 -0.00084 0.00047 -0.00005 0.00076 0.00000 -0.00025 -0.00004 0.00039 -0.00039 0.00063 0.00018 -0.00064 0.00008 -0.00027 0.00018 0.00089 -0.00055 -0.00036 -0.00007 0.00035 -0.00041 0.00039 -0.00007 -0.00018 -0.00046 -0.00031 -0.00018 0.00091 0.00043 -0.00053 0.00354 0.00268 0.00226 0.00309 0.00223 0.00182 0.00199 0.00114 0.00072 -0.00254 -0.00335 -0.00249 -0.00082 -0.00163 -0.00077 -0.00074 -0.00155 -0.00069 -0.00045 -0.00148 -0.00096 0.00009 -0.00093 -0.00041 0.00021 -0.00081 -0.00029 -0.00205 -0.00082 -0.00204 -0.00081 0.00058 0.00126 0.00127 0.00080 0.00148 0.00149 0.00005 0.00073 0.00074 0.00113 0.00174 0.00154 0.00065 0.00126 0.00106 0.00040 0.00101 0.00081 -0.00004 0.00057 0.00029 -0.00056 0.00004 -0.00024 -0.00017 0.00044 0.00016 0.00025 -0.00033 -0.00031 0.00047 -0.00010 -0.00008 0.00023 -0.00035 -0.00033 0.00074 0.00085 0.00048 0.00013 0.00024 -0.00013 0.00050 0.00061 0.00024 3.59241 2.87244 2.86504 2.90782 2.94512 2.97458 2.07658 2.84020 2.06622 2.91260 2.06858 2.94428 2.96276 2.07949 2.08519 2.07697 3.00085 2.88430 2.09005 2.09289 2.08583 2.08004 2.07980 1.77827 1.85234 2.02123 1.74820 2.04361 1.98677 2.01394 1.99410 1.83339 2.13082 2.17550 2.01165 2.00758 1.83153 2.17123 2.12560 1.77815 1.82062 2.02017 1.76787 2.03787 2.00404 1.65994 1.96286 1.97304 1.96227 1.97387 1.92074 1.79557 2.03853 1.88338 1.94092 1.91362 1.88811 1.80227 1.95223 1.94168 1.95777 1.93599 1.87500 1.94071 1.82467 1.83339 1.95712 1.97671 1.92138 -0.53280 0.58008 -3.09038 -2.35486 -1.24197 1.37075 1.70511 2.81800 -0.85247 -0.90039 -2.93962 1.15517 1.00269 -1.03654 3.05825 -3.12396 1.12000 -1.06840 1.18696 -0.94387 -3.07398 -0.65693 -2.78775 1.36532 -2.85259 1.29977 -0.83034 -0.00138 2.57316 -2.59655 -0.02201 0.53906 2.37306 -1.69071 -0.57795 1.25605 -2.80772 3.11213 -1.33705 0.88237 0.89918 2.93889 -1.15571 -0.97593 1.06378 -3.03082 3.11754 -1.12593 1.06266 -1.26374 0.84490 2.94189 0.57796 2.68660 -1.49959 2.79008 -1.38446 0.71253 0.04873 -2.05614 2.13021 2.24417 0.13930 -1.95753 -1.95172 2.22660 0.12977 -1.04956 -3.08548 1.01017 -3.10268 1.14459 -1.04294 1.07808 -0.95783 3.13782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000070 0.006436 0.001318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.072159e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 4 5 4 7 8 11 5 12 6 13 7 9 14 15 16 9 10 17 18 19 20 21 1.9008 1.5204 1.5168 1.5388 1.5587 1.5739 1.0988 1.5025 1.0936 1.5413 1.0949 1.558 1.5682 1.1003 1.1036 1.099 1.5881 1.5265 1.106 1.1075 1.1038 1.1006 1.1006 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 4 4 7 7 8 2 2 3 3 5 2 2 4 4 6 5 5 5 7 7 9 3 3 3 6 6 15 3 3 3 9 9 10 6 6 6 8 8 18 1 1 1 8 8 20 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 11 8 11 11 3 12 5 12 12 6 13 6 13 13 7 9 14 9 14 14 6 15 16 15 16 16 9 10 17 10 17 17 8 18 19 18 19 19 8 20 21 20 21 21 101.9472 106.0275 115.8424 100.1496 117.1048 113.832 115.393 114.2532 105.0784 122.044 124.6657 115.3456 115.0001 104.9266 124.4235 121.7465 101.9284 104.287 115.75 101.2482 116.7614 114.8378 95.1101 112.4416 113.0695 112.3939 113.0842 110.0865 102.8739 116.8147 107.8995 111.1557 109.6738 108.2013 103.2666 111.8347 111.2735 112.1497 110.9282 107.4403 111.2207 104.5636 105.0557 112.0822 113.2321 110.1175 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 7 7 7 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 3 3 12 12 2 2 2 4 4 4 13 13 13 5 5 5 9 9 9 14 14 14 5 5 5 7 7 7 14 14 14 3 3 3 10 10 10 17 17 17 3 3 3 9 9 9 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 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0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22407 0.97369 1.01201 1.07953 0.92324 1.79695 1.79432 1.79749 0.22792 0.22812 0.22785 0.84799 0.81508 0.85537 0.84569 0.78106 0.85116 1.13263 0.85900 0.97036 0.95952 0.98843 1.11976 1.24256 0.27160 0.33141 0.41063 1.17435 0.81410 0.72592 0.58976 0.86584 0.86436 0.88215 0.07019 0.07756 0.16059 1.17438 0.81404 0.75973 0.55056 0.75237 0.92116 0.89853 0.02890 0.14639 0.09780 1.17440 0.81404 0.76094 0.53830 0.85326 0.80544 0.90979 0.09610 0.02757 0.16513 1.17436 0.81413 0.72838 0.57378 0.88777 0.87544 0.84817 0.14977 0.11365 0.02034 1.17429 0.81419 0.72192 0.66584 0.89124 0.89625 0.87247 0.18066 0.20886 0.11602 1.17436 0.81413 0.72324 0.55076 0.86874 0.86058 0.87649 0.01558 0.07107 0.08470 1.17430 0.81420 0.72193 0.64922 0.84199 0.90367 0.91279 0.07337 0.21236 0.20325 1.17437 0.81406 0.72762 0.82671 0.87687 0.86071 0.89334 0.18782 0.21193 0.16351 0.51809 0.19825 0.52142 0.20725 0.52212 0.22068 0.52036 0.22914 0.51758 0.25567 0.50955 0.21847 0.51376 0.22219 0.51768 0.26807 0.51730 0.24214 0.51082 0.20896 0.51118 0.21325 -0.2459 2.8513 1.2468 3.1217 -76.7569 -67.5028 -62.8599 1.2114 -0.3607 -0.4488 -7.7170 1.5370 6.1800 1.2114 -0.3607 -0.4488 86.0300 16.2256 3.0166 16.9721 26.6989 5.6777 24.7630 2.9424 -1.3789 -1.0147 -1461.1872 -492.7488 -281.0044 -82.6644 0.2007 -63.1223 -5.9872 7.2832 -4.2160 -327.6535 -263.4449 -128.4385 7.6853 1.8460 -26.8689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:9,7,10,6,8,3,5,4,1,2/rA:21ClOCCCCCCCCHHHHHHHHHHH/rB:;;s2s3;s2s4;s5;s3s6;s3;s6s8;s1s8;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.319346 0.000000 3.345056 2.585759 0.000000 3.824373 1.520428 1.538790 0.000000 4.947885 1.516842 2.414213 1.502537 0.000000 5.124827 2.584212 2.299858 2.413789 1.541328 0.000000 4.803052 2.632207 1.558657 2.406301 2.407431 1.557995 0.000000 2.836083 3.743074 1.573854 2.486406 2.928196 2.474724 2.402288 0.000000 4.283527 3.718133 2.472434 2.899270 2.455153 1.568160 2.416529 1.588119 0.000000 1.900757 4.452381 2.640946 2.982621 3.611353 3.648164 3.816650 1.526460 2.569437 0.000000 3.119480 3.217252 1.098837 2.247090 3.406461 3.351377 2.279812 2.254332 3.466349 3.075714 0.000000 3.496765 2.207601 2.312868 1.093551 2.307080 3.416624 3.459735 3.017563 3.635742 2.969366 2.716819 0.000000 5.487255 2.214336 3.412563 2.305713 1.094872 2.313070 3.461017 3.659425 2.965604 4.033885 4.397169 2.743540 0.000000 6.191907 3.211205 3.351295 3.406036 2.249466 1.100348 2.276394 3.466986 2.262632 4.637762 4.357820 4.401002 2.722483 0.000000 5.074221 3.732173 2.227229 3.405354 3.406598 2.226046 1.103573 2.630983 2.664066 4.151888 2.698874 4.405682 4.405324 2.695465 0.000000 5.558506 2.374022 2.231497 2.718926 2.719432 2.231090 1.098979 3.417919 3.427067 4.743306 2.687980 3.750512 3.756726 2.681677 1.805180 0.000000 3.005639 4.620438 2.184101 3.445318 3.910057 3.159245 2.755608 1.106017 2.219930 2.146636 2.499865 3.991118 4.698061 4.019022 2.534148 3.781108 0.000000 4.475568 4.058704 3.228960 3.220611 2.611451 2.231055 3.380924 2.252772 1.107511 2.592821 4.233683 3.727240 2.702760 2.763923 3.755072 4.305289 3.015856 0.000000 4.898148 4.655795 3.246536 3.932844 3.437798 2.221173 2.886717 2.234476 1.103822 3.257931 4.123105 4.707444 3.923620 2.531700 2.713400 3.910110 2.358632 1.782638 0.000000 2.424134 5.422707 3.591319 4.005168 4.408354 4.251264 4.570817 2.191968 2.881199 1.100649 4.036705 4.014269 4.706578 5.115220 4.731785 5.580863 2.477233 2.718369 3.281157 0.000000 2.431244 4.085993 2.935283 2.674103 3.230394 3.693179 4.117344 2.206064 2.850801 1.100579 3.488472 2.403295 3.416491 4.661838 4.686468 4.924568 3.093511 2.556682 3.743560 1.804434 0.000000 2.1935585 0.7706888 0.6868779 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 18387 LenC2= 3599 LenP2D= 12901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.90D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -845.923853441190 -845.698619994959 0.225233446231 -846.062639298009 -0.364019303050 -846.068071528553 -0.005432230544 -846.071768887619 -0.003697359066 -846.071946045469 -0.000177157850 -846.071962445775 -0.000016400306 -846.071929516958 0.000032928817 -846.071929719674 -0.000000202716 -846.071929755665 -0.000000035991 -846.071929828099 -0.000000072434 -846.071929831281 -0.000000003182 -846.071929831524 -0.000000000243 -846.071929831554 -0.000000000030 -846.071929831550 0.000000000004 -846.071929832 15 8.432373751779e+02 -3.275456906651e+03 9.446544855443e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.67269109e-02 1.12178882e+00 4.90548348e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.026007521 -0.025594047 -0.014567662 0.030930222 -0.024446346 -0.011547974 0.004816903 0.003042491 -0.002186422 -0.007417729 0.017024928 -0.002433934 -0.012977019 0.011057645 -0.008627015 -0.000207512 -0.002261614 -0.002929554 0.004895363 -0.006897309 0.002724481 -0.000825795 0.001899707 -0.003717334 0.003211664 0.006104811 -0.000126600 0.011311563 0.020971619 0.018130224 -0.001705631 -0.000745744 -0.001885145 -0.005519702 -0.005797996 0.008201874 -0.000955309 -0.001026608 0.012744388 0.003540837 0.003291173 0.001079126 -0.004893830 0.005693120 -0.000882091 -0.000758765 -0.000366486 0.001840304 0.001156008 -0.003437208 0.003985919 -0.001078114 -0.001258214 0.005359058 -0.000011895 0.002567959 -0.001295126 0.001552524 -0.001397381 -0.001276609 0.000943737 0.001575504 -0.002589907 0.030930222 0.009354320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -846.080786940818 -846.080826412579 -0.000039471761 -846.080821173172 0.000005239407 -846.080827674222 -0.000006501050 -846.080827805303 -0.000000131081 -846.080827816291 -0.000000010988 -846.080827816393 -0.000000000102 -846.080827816454 -0.000000000061 -846.080827816456 -0.000000000002 -846.080827816 9 8.428573124264e+02 -3.252811950533e+03 9.335470865121e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.684992 -18.769959 -9.959610 -9.954518 -9.952743 -9.927263 -9.919805 -9.916119 -9.915556 -9.898516 -9.163674 -6.989211 -6.975918 -6.975785 -0.961815 -0.801589 -0.761610 -0.679623 -0.667959 -0.619085 -0.596966 -0.546313 -0.505826 -0.487583 -0.481362 -0.445562 -0.430971 -0.401879 -0.380456 -0.371985 -0.361217 -0.342069 -0.331158 -0.326240 -0.313763 -0.305648 -0.289335 -0.283945 -0.259572 -0.252281 -0.251316 -0.210656 -0.029404 0.027117 0.038178 0.078739 0.090102 0.096039 0.108566 0.115088 0.115679 0.120660 0.130032 0.139597 0.148754 0.161857 0.165275 0.178603 0.184332 0.198248 0.213504 0.220891 0.232711 0.252393 0.259656 0.282205 0.299864 0.310349 0.314022 0.317301 0.330674 0.356107 0.359258 0.390874 0.397231 0.402748 0.416705 0.426103 0.434530 0.438640 0.462998 0.484244 0.502123 0.504628 0.514285 0.532696 0.593987 0.614620 0.638935 0.643611 0.693275 0.734354 0.755842 0.804297 0.863337 0.866439 0.870809 0.906467 0.950205 0.970865 0.988713 1.004895 1.035862 1.053262 1.096986 1.100894 1.150823 1.190236 1.207154 1.225643 1.245657 1.267781 1.320998 1.366085 1.442206 1.691809 5.908453 5.918184 5.933161 8.682392 22.410231 22.509670 22.569318 22.590019 22.617330 22.631164 22.655463 22.658695 41.514091 217.558150 137.017133 29.118108 15.957579 15.957044 15.956788 15.958860 15.958357 15.957896 15.957995 15.956788 21.398322 20.480016 20.497273 20.497476 2.222143 1.494908 2.329827 1.966563 1.480766 1.767074 1.737395 1.427954 1.506281 1.348873 0.997275 1.076542 1.168859 1.361519 1.248038 1.669412 1.284891 1.508347 1.328104 1.359963 1.432097 1.427480 1.346625 1.614362 1.783925 2.305989 2.294577 2.269233 2.459097 2.134520 2.042834 1.199478 1.196221 1.226589 1.334939 1.198618 1.231421 1.229581 1.421897 1.227030 1.331758 1.288771 1.363521 1.498514 1.466906 1.327699 1.398928 1.524317 1.426931 1.304948 1.328052 1.418744 1.435807 1.435811 1.388409 1.459086 1.762054 1.833792 1.745047 2.310026 1.891822 2.204248 2.502649 2.313887 2.359261 2.234878 2.720698 1.834522 2.113540 1.779971 1.977887 1.986465 1.665055 1.624788 2.694242 1.704493 2.686785 2.818215 3.166296 2.736506 2.871108 2.836529 2.698941 3.062740 2.914943 3.250386 3.062682 3.143880 3.158761 3.161714 2.823704 2.840255 2.759019 2.830737 2.760302 2.820835 2.608538 2.754568 2.776414 3.004419 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-0.01399 0.03142 0.07668 0.06178 0.03281 0.01642 -0.05454 -0.00620 -0.00001 -0.00007 -0.00026 0.00006 -0.00016 -0.00025 0.00002 -0.00009 -0.00009 -0.00006 -0.00037 -0.00006 0.00008 -0.00009 0.00229 0.03219 0.04893 -0.04248 -0.01566 -0.02898 0.09999 -0.08381 0.01898 0.05778 0.00696 0.12920 0.01966 -0.09659 -0.09011 0.06363 -0.13876 0.03496 0.00799 0.02862 -0.04028 0.03737 -0.03135 0.04056 0.00972 -0.08137 -0.06248 0.02196 -0.01056 0.01099 0.00803 -0.05217 0.03626 0.04133 -0.01792 -0.00812 0.04564 -0.00503 0.04188 0.00199 0.05551 -0.06171 -0.07296 -0.01477 -0.05220 0.01937 -0.07138 0.04991 0.05662 0.04370 0.03894 0.01323 0.06966 0.02333 0.02400 -0.07008 -0.03092 0.03368 0.00136 -0.02803 0.00717 0.05271 0.04339 0.03628 -0.08291 0.10860 0.07047 -0.00740 -0.04961 0.05572 0.00206 -0.02645 0.01036 -0.00310 -0.05192 0.07777 0.13985 -0.01640 -0.00772 -0.08528 0.10747 0.24164 0.17772 0.09883 -0.26503 -0.09287 0.05008 0.17513 -0.05570 -0.12703 0.74129 -0.37818 0.73825 -0.27958 0.04137 -0.36692 0.31899 -0.68489 0.12387 -0.28494 0.01519 0.09454 0.01394 -0.00052 0.00678 0.02977 0.01364 0.01732 0.00309 0.00036 0.00192 -0.00042 0.00385 0.00207 0.00640 0.00585 0.00002 0.00027 0.00363 -0.00018 0.00068 0.00024 0.00021 0.00011 0.00014 0.00051 0.00055 0.00039 -0.00076 0.00179 -0.00697 -0.00650 -0.01156 -0.00173 -0.00435 -0.00756 0.01949 -0.02474 0.00104 0.02332 0.00900 0.05349 0.00923 -0.02812 -0.05611 0.04803 -0.09455 0.01487 0.00701 0.02561 -0.05520 0.06190 -0.02856 0.04380 -0.01625 -0.12712 -0.12463 0.00154 -0.10109 0.30744 0.06794 -0.33159 -0.18668 0.74310 0.03072 0.15841 0.21542 -0.24137 0.50067 -0.04834 0.47331 -1.08899 -1.12149 -0.14640 -0.39157 0.27155 -0.65111 0.79350 0.66315 -0.08506 0.42246 -0.09511 0.85888 0.32552 0.15319 -0.62169 0.11721 0.16916 -0.00340 -0.13674 0.52406 0.61708 -0.30555 -0.34710 -0.45917 0.56658 0.38743 -0.58520 0.20988 1.11445 0.65721 -0.71847 0.78463 0.03427 0.23503 0.04720 0.64390 0.50092 -0.14306 -0.07564 -1.13673 -0.90933 -0.40704 0.15364 0.21315 0.54190 -0.38175 -0.46152 0.36813 0.45350 -1.76993 1.15215 -1.73650 0.28983 -0.29941 0.60632 -1.06778 0.67143 -0.41061 0.15890 0.40046 -0.26700 -0.18186 -0.05322 -0.05207 -0.04617 -0.06604 -0.11845 -0.01212 0.03094 0.04285 0.08269 0.01480 -0.01147 -0.02694 -0.00777 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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0.34475 0.43002 1.17436 0.81410 0.72681 0.59139 0.86405 0.86377 0.88224 0.06038 0.07979 0.15559 1.17443 0.81403 0.75693 0.56234 0.74689 0.90876 0.90026 0.04278 0.12894 0.09772 1.17445 0.81403 0.75798 0.55053 0.84014 0.80423 0.90738 0.08467 0.02504 0.17016 1.17437 0.81413 0.72831 0.57727 0.88236 0.87403 0.85042 0.14958 0.11170 0.01692 1.17430 0.81420 0.72274 0.66172 0.89286 0.89244 0.87159 0.18583 0.20378 0.11006 1.17438 0.81413 0.72407 0.55870 0.86400 0.85674 0.87907 0.00826 0.07160 0.08394 1.17434 0.81421 0.72145 0.66171 0.83317 0.89925 0.90749 0.07804 0.21625 0.19759 1.17448 0.81403 0.73118 0.83407 0.84483 0.85344 0.87954 0.17091 0.21234 0.17681 0.51597 0.20700 0.51523 0.22389 0.51476 0.23618 0.51688 0.23300 0.51430 0.26649 0.51033 0.21194 0.51647 0.21938 0.51417 0.27380 0.51512 0.24160 0.51170 0.21199 0.51269 0.21613 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O C C C C C C C C H H H H H H H H H H H -0.080252 -0.307952 -0.212488 -0.133081 -0.128617 -0.179070 -0.529508 -0.034893 -0.503491 -0.691628 0.277031 0.260881 0.249056 0.250115 0.219211 0.277737 0.264150 0.212033 0.243277 0.276312 0.271179 0.00000 -5.06468035e-02 1.28391065e+00 5.07124795e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1287 3.2634 1.2890 3.5111 -79.2490 -67.8183 -62.7135 1.2220 -0.6507 -0.4204 -9.3221 2.1086 7.2134 1.2220 -0.6507 -0.4204 94.9708 19.3021 3.6350 17.7236 29.6281 4.7291 25.7780 3.0744 -1.1139 -0.8553 -1601.8682 -496.9942 -281.9312 -87.4411 1.5369 -66.8629 -5.0697 9.1128 -3.2230 -347.8070 -283.6851 -129.2337 9.5743 1.9970 -28.8909 0 -846.0808278 4.109E-9 1.439E-4 -6.9307271,1.5677047,5.3630224,0.9085169,-0.4838066,-0.3125299 C01 [X(C8H11Cl1O1)] -0.0506468 1.2839107 0.5071248 @ -0.000069503 -0.000035304 -0.000040968 -0.000450608 0.000525558 0.000158832 0.000014801 0.000123176 0.000193346 0.000251359 -0.000419976 -0.000262231 0.000259562 -0.000221368 -0.000024922 -0.000214524 0.000038853 -0.000107489 -0.000053980 -0.000136594 0.000194188 -0.000039884 0.000177725 -0.000000705 0.000152493 -0.000090111 -0.000059405 0.000091588 0.000116494 -0.000126309 -0.000012133 -0.000068123 -0.000005867 0.000064125 0.000010054 -0.000002100 -0.000076432 -0.000026404 -0.000072668 0.000059598 0.000055513 0.000017619 0.000074451 -0.000096576 -0.000027652 0.000033291 -0.000067248 -0.000070271 -0.000008672 0.000037961 0.000078232 -0.000008574 0.000060179 0.000030564 0.000052093 -0.000016335 -0.000011920 -0.000061913 -0.000018949 0.000085875 -0.000057139 0.000051475 0.000053850 147.538 AuxInfo=1/0/N:9,7,10,6,8,3,5,4,1,2/rA:21ClOCCCCCCCCHHHHHHHHHHH/rB:;;s2s3;s2s4;s5;s3s6;s3;s6s8;s1s8;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000269444 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H11ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 147.538 0 1 AuxInfo=1/0/N:9,7,10,6,8,3,5,4,1,2/rA:21ClOCCCCCCCCHHHHHHHHHHH/rB:;;s2s3;s2s4;s5;s3s6;s3;s6s8;s1s8;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28522.inp" -scrdir="/scratch/" chk=000269444-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000541 0.000177 0.017248 0.005296 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.902302e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 630.3266919679 130 296 130 42 42 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 21 21 21 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 0 147.538 AuxInfo=1/0/N:9,7,10,6,8,3,5,4,1,2/rA:21ClOCCCCCCCCHHHHHHHHHHH/rB:;;s2s3;s2s4;s5;s3s6;s3;s6s8;s1s8;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.319346 0.000000 3.345057 2.585759 0.000000 3.824374 1.520428 1.538790 0.000000 4.947885 1.516843 2.414213 1.502537 0.000000 5.124827 2.584212 2.299859 2.413789 1.541328 0.000000 4.803052 2.632207 1.558656 2.406301 2.407431 1.557997 0.000000 2.836083 3.743074 1.573854 2.486405 2.928196 2.474725 2.402288 0.000000 4.283527 3.718134 2.472435 2.899271 2.455153 1.568160 2.416529 1.588119 0.000000 1.900758 4.452381 2.640946 2.982621 3.611353 3.648164 3.816650 1.526459 2.569437 0.000000 3.119480 3.217252 1.098836 2.247090 3.406461 3.351378 2.279811 2.254332 3.466349 3.075714 0.000000 3.496764 2.207601 2.312868 1.093551 2.307081 3.416625 3.459735 3.017563 3.635742 2.969366 2.716819 0.000000 5.487255 2.214336 3.412564 2.305713 1.094872 2.313070 3.461018 3.659425 2.965605 4.033885 4.397169 2.743541 0.000000 6.191908 3.211205 3.351295 3.406036 2.249466 1.100348 2.276395 3.466986 2.262633 4.637763 4.357820 4.401003 2.722484 0.000000 5.074221 3.732173 2.227228 3.405353 3.406598 2.226047 1.103573 2.630984 2.664067 4.151888 2.698874 4.405682 4.405324 2.695465 0.000000 5.558506 2.374022 2.231497 2.718925 2.719432 2.231090 1.098979 3.417919 3.427068 4.743305 2.687980 3.750512 3.756726 2.681677 1.805180 0.000000 3.005639 4.620438 2.184101 3.445318 3.910057 3.159246 2.755608 1.106017 2.219930 2.146636 2.499865 3.991118 4.698061 4.019022 2.534148 3.781108 0.000000 4.475568 4.058703 3.228959 3.220611 2.611450 2.231055 3.380924 2.252772 1.107511 2.592820 4.233683 3.727240 2.702760 2.763924 3.755072 4.305289 3.015856 0.000000 4.898148 4.655796 3.246537 3.932844 3.437798 2.221173 2.886717 2.234476 1.103823 3.257931 4.123105 4.707445 3.923621 2.531700 2.713400 3.910110 2.358633 1.782638 0.000000 2.424134 5.422707 3.591320 4.005168 4.408353 4.251264 4.570817 2.191968 2.881199 1.100649 4.036705 4.014269 4.706578 5.115220 4.731785 5.580863 2.477233 2.718369 3.281158 0.000000 2.431244 4.085993 2.935284 2.674103 3.230394 3.693179 4.117344 2.206064 2.850801 1.100579 3.488471 2.403296 3.416492 4.661839 4.686468 4.924568 3.093511 2.556682 3.743560 1.804433 0.000000 C8H11ClO 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 0 147.538 AuxInfo=1/0/N:9,7,10,6,8,3,5,4,1,2/rA:21ClOCCCCCCCCHHHHHHHHHHH/rB:;;s2s3;s2s4;s5;s3s6;s3;s6s8;s1s8;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1935581 0.7706888 0.6868779 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= 18387 LenC2= 3599 LenP2D= 12901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.90D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -845.939526757254 -845.969218275734 -0.029691518480 -846.074234766491 -0.105016490756 -846.071307017073 0.002927749417 -846.077573068035 -0.006266050961 -846.080709784987 -0.003136716952 -846.080734377776 -0.000024592789 -846.080736213897 -0.000001836122 -846.080705373022 0.000030840876 -846.080705570848 -0.000000197826 -846.080705526835 0.000000044013 -846.080705596835 -0.000000070001 -846.080705601414 -0.000000004579 -846.080705601510 -0.000000000095 -846.080705601501 0.000000000009 -846.080705602 15 8.428578973156e+02 -3.252812309454e+03 9.335470145692e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387090. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.60D-15 1.52D-09 XBig12= 1.04D+02 3.31D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.60D-15 1.52D-09 XBig12= 2.49D+01 1.03D+00. 63 vectors produced by pass 2 Test12= 5.60D-15 1.52D-09 XBig12= 1.14D-01 6.42D-02. 63 vectors produced by pass 3 Test12= 5.60D-15 1.52D-09 XBig12= 4.33D-05 7.91D-04. 34 vectors produced by pass 4 Test12= 5.60D-15 1.52D-09 XBig12= 2.68D-09 4.87D-06. 3 vectors produced by pass 5 Test12= 5.60D-15 1.52D-09 XBig12= 1.77D-13 3.88D-08. 1 vectors produced by pass 6 Test12= 5.60D-15 1.52D-09 XBig12= 2.27D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 290 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.904 -6.192 84.107 4.021 -3.751 76.896 163.733 -11.755 148.266 13.179 -13.265 130.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT680.100S 2018-02-28T10:42:15.000+01:00 -100.68502 -18.76996 -9.95961 -9.95450 -9.95273 -9.92724 -9.91979 -9.91610 -9.91555 -9.89850 -9.16370 -6.98924 -6.97594 -6.97581 -0.96181 -0.80157 -0.76162 -0.67962 -0.66796 -0.61907 -0.59697 -0.54631 -0.50582 -0.48758 -0.48136 -0.44555 -0.43096 -0.40188 -0.38045 -0.37199 -0.36121 -0.34207 -0.33116 -0.32623 -0.31376 -0.30564 -0.28933 -0.28395 -0.25957 -0.25230 -0.25134 -0.21065 -0.02942 0.02715 0.03819 0.07874 0.09012 0.09604 0.10857 0.11509 0.11569 0.12066 0.13003 0.13960 0.14875 0.16186 0.16528 0.17861 0.18433 0.19826 0.21351 0.22089 0.23272 0.25240 0.25966 0.28220 0.29986 0.31035 0.31403 0.31733 0.33068 0.35611 0.35926 0.39089 0.39725 0.40276 0.41673 0.42611 0.43457 0.43864 0.46301 0.48426 0.50220 0.50463 0.51434 0.53269 0.59403 0.61464 0.63893 0.64362 0.69328 0.73433 0.75582 0.80437 0.86336 0.86647 0.87082 0.90648 0.95026 0.97088 0.98871 1.00494 1.03586 1.05330 1.09698 1.10088 1.15083 1.19024 1.20717 1.22564 1.24567 1.26777 1.32101 1.36610 1.44222 1.69183 5.90842 5.91813 5.93313 8.68237 22.41025 22.50968 22.56934 22.59003 22.61734 22.63118 22.65548 22.65871 41.51409 217.55812 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 Cl O C C C C C C C C H H H H H H H H H H H -0.080262 -0.307981 -0.212769 -0.132906 -0.128672 -0.179050 -0.529307 -0.034410 -0.503602 -0.691721 0.277059 0.260818 0.249080 0.250072 0.219151 0.277679 0.264077 0.212003 0.243287 0.276321 0.271131 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O C C C C C C C C -0.080262 -0.307981 0.064290 0.127912 0.120408 0.071022 -0.032476 0.229668 -0.048312 -0.144269 0.00000 -1.44260338e-01 1.28950813e+00 -4.73518166e-01 1.00903646e+02 -6.19191575e+00 8.41066420e+01 4.02128409e+00 -3.75123960e+00 7.68962500e+01 -34.1523 -11.3081 -0.0029 -0.0024 -0.0018 9.0119 53.8054 122.0096 190.1214 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 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