Gaussian 09 GINC-KIMIK2064 CBGUSER 000289888 EM64L-G09RevD.01 13-Apr-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 171.55939999999998 0 1 AuxInfo=1/0/N:10,11,12,6,8,5,3,9,7,4,1,2/E:(1,2,3)/rA:31ClOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s6;s1s7s8;s4;s4;s4;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1431.inp" -scrdir="/scratch/" chk=000289888.chk nprocshared=4 mem=3GB #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 000289888 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 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 9 7 31 4 5 6 13 10 11 12 7 14 15 8 16 17 9 18 9 19 20 21 22 23 24 25 26 27 28 29 30 1.807 1.4344 0.9799 1.5652 1.5411 1.5417 1.1188 1.5431 1.538 1.5428 1.531 1.1079 1.1097 1.533 1.1065 1.1093 1.5442 1.1172 1.5236 1.1096 1.1094 1.1153 1.0951 1.0952 1.094 1.0951 1.0951 1.095 1.0942 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 4 4 4 5 5 6 3 3 3 10 10 11 3 3 3 7 7 14 3 3 3 8 8 16 2 2 2 5 5 9 6 6 6 9 9 19 1 1 1 7 7 8 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 31 5 6 13 6 13 13 10 11 12 11 12 12 7 14 15 14 15 15 8 16 17 16 17 17 5 9 18 9 18 18 9 19 20 19 20 20 7 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 110.8798 112.2176 112.4031 106.8596 109.0278 107.9883 108.1535 109.2735 111.5193 109.4086 109.2224 108.1119 109.2389 112.3795 110.3387 109.8412 109.0578 108.9204 106.097 111.4226 110.3872 109.8346 109.6046 109.5037 105.9374 111.7296 107.6077 101.9236 112.9386 111.3628 110.6849 112.1655 109.6253 110.2853 110.0018 109.0183 105.5309 106.8033 108.8017 106.3511 113.5193 109.8772 111.1385 111.7994 111.0904 111.7409 107.0326 107.6873 107.2398 111.6957 111.7255 111.2992 107.3391 107.2618 107.2673 111.7751 111.1237 111.8429 107.244 107.6061 106.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 31 31 31 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 2 5 5 5 18 18 18 6 6 6 19 19 19 20 20 20 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 9 18 10 11 12 10 11 12 10 11 12 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 9 18 2 9 18 2 9 18 9 19 20 9 19 20 9 19 20 1 8 21 1 8 21 1 8 21 1 7 21 1 7 21 1 7 21 -47.4246 77.0934 -166.4334 177.1095 -62.0402 58.9211 -59.5714 61.2788 -177.7599 58.9223 179.7725 -59.2662 -177.9437 -55.9907 60.6322 56.8626 178.8156 -64.5615 -60.4268 61.5262 178.1491 175.8873 53.8596 -62.5933 -59.0271 178.9452 62.4922 58.1576 -63.8701 179.6769 63.0128 -177.49 -57.7693 -59.2269 60.2703 179.9911 -177.9907 -58.4935 61.2273 59.8169 -60.4353 179.6771 -179.3031 60.4447 -59.4428 -61.2435 178.5043 58.6168 56.9534 176.7251 -63.7788 -61.9574 57.8143 177.3104 179.2892 -60.9391 58.557 70.3204 -51.1641 -176.4316 -52.3576 -173.8421 60.8904 -167.7307 70.7848 -54.4827 55.7965 178.3027 -65.9204 178.2755 -59.2183 56.5586 -65.915 56.5913 172.3682 163.1258 -76.967 48.172 -73.0883 46.8189 171.9578 52.5451 172.4523 -62.4087 69.7531 -49.0121 -173.4723 -52.5394 -171.3046 64.2352 -167.8081 73.4266 -51.0335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6555 NPrTT= 31683 LenC2= 6264 LenP2D= 21190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.62D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00256 0.00271 0.00384 0.00420 0.00464 0.00535 0.00614 0.01835 0.01953 0.03172 0.03557 0.03674 0.04029 0.04448 0.04716 0.04816 0.04903 0.04994 0.05100 0.05290 0.05309 0.05382 0.05510 0.05514 0.05530 0.05549 0.05835 0.06310 0.06532 0.06893 0.07860 0.08276 0.08364 0.08384 0.09041 0.09404 0.10589 0.12858 0.14262 0.14761 0.14990 0.15433 0.15881 0.15996 0.15999 0.16000 0.16005 0.16018 0.16025 0.16095 0.16274 0.16536 0.17150 0.18913 0.20723 0.21278 0.26869 0.27782 0.27944 0.28111 0.28383 0.28654 0.28762 0.29296 0.29718 0.31564 0.31850 0.32056 0.32374 0.32638 0.32653 0.32743 0.32892 0.33181 0.33511 0.34211 0.34215 0.34229 0.34264 0.34320 0.34337 0.34418 0.35072 0.35095 0.41030 0.51702 RFO step: Lambda=-1.57004419D-07. 1 2 0.00098340 0.00000072 0.00000067 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.63804 2.80257 1.87389 2.98401 2.94078 2.93692 2.11497 2.93883 2.93449 2.93921 2.91588 2.08676 2.09007 2.92230 2.08754 2.09118 2.91727 2.08317 2.89568 2.08737 2.10060 2.07969 2.08727 2.09018 2.09258 2.08845 2.08806 2.09043 2.09272 2.09022 2.08733 1.89804 1.98088 1.99199 1.82525 1.90058 1.88822 1.86968 1.91172 1.95567 1.91622 1.90046 1.87683 1.90118 1.97133 1.94080 1.90999 1.87651 1.88475 1.87724 1.95482 1.93264 1.91234 1.89644 1.89337 1.87195 1.95597 1.87406 1.81399 1.96958 1.93065 1.91239 1.96775 1.93348 1.91760 1.91466 1.86871 1.85730 1.87860 1.90647 1.79925 1.97607 1.92603 1.96687 1.95914 1.92272 1.94017 1.87234 1.88680 1.87957 1.95323 1.95199 1.91874 1.88471 1.87593 1.87594 1.94115 1.92128 1.96085 1.87996 1.88570 1.87171 -0.68867 1.48364 -2.77395 3.04414 -1.12804 0.98698 -1.04744 1.06357 -3.10460 0.99002 3.10102 -1.06715 -3.07163 -0.96006 1.11135 0.97201 3.08358 -1.12819 -1.05443 1.05714 3.12856 3.06014 0.94028 -1.12111 -0.98975 -3.10961 1.11219 1.04856 -1.07130 -3.13269 1.15200 -3.04592 -0.96383 -0.99212 1.09315 -3.10795 -3.04958 -0.96432 1.11777 1.02876 -1.08864 3.11204 -3.13693 1.02886 -1.05364 -1.09491 3.07088 0.98838 0.90942 2.99168 -1.20689 -1.16931 0.91296 2.99757 3.05688 -1.14404 0.94057 1.21253 -0.90572 -3.05520 -0.93517 -3.05342 1.08029 -2.95608 1.20886 -0.94062 0.95322 3.10646 -1.12958 3.09378 -1.03617 1.01097 -1.15971 0.99353 3.04067 2.84491 -1.32938 0.89359 -1.27424 0.83466 3.05763 0.88536 2.99426 -1.06596 1.23316 -0.85990 -3.06129 -0.93049 -3.02355 1.05824 -2.93910 1.25103 -0.95036 -0.00007 0.00006 0.00008 -0.00013 -0.00006 -0.00002 0.00001 0.00004 0.00004 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00006 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00005 -0.00005 0.00001 0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00034 0.00003 0.00013 -0.00031 -0.00004 -0.00007 0.00003 0.00008 0.00003 0.00012 0.00012 0.00002 -0.00002 0.00003 0.00001 0.00000 0.00023 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-0.00065 -0.00064 -0.00065 -0.00033 -0.00032 -0.00033 0.00018 0.00015 0.00022 0.00022 0.00019 0.00026 0.00000 -0.00003 0.00004 -0.00033 -0.00026 0.00013 -0.00047 -0.00040 -0.00001 -0.00071 -0.00064 -0.00025 0.00016 0.00022 0.00057 0.00018 0.00024 0.00059 0.00037 0.00043 0.00078 0.00012 0.00016 0.00005 0.00019 0.00023 0.00012 -0.00022 -0.00019 -0.00030 -0.00015 -0.00019 0.00001 -0.00020 -0.00024 -0.00004 -0.00030 -0.00034 -0.00014 0.00001 0.00011 0.00003 -0.00006 -0.00010 0.00003 0.00003 0.00007 0.00015 0.00001 0.00002 -0.00006 0.00003 -0.00001 -0.00001 -0.00002 -0.00007 0.00007 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00009 -0.00003 -0.00004 -0.00007 -0.00007 -0.00004 -0.00009 -0.00002 -0.00011 -0.00003 0.00012 0.00001 0.00007 -0.00009 -0.00011 0.00002 0.00011 -0.00005 0.00002 0.00002 -0.00013 -0.00004 -0.00003 0.00007 -0.00001 -0.00018 0.00019 -0.00005 0.00004 0.00008 -0.00001 -0.00011 0.00005 -0.00012 -0.00016 0.00000 -0.00002 0.00005 0.00026 -0.00009 0.00001 0.00003 0.00005 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-0.00039 -0.00013 -0.00007 -0.00043 0.00002 0.00008 -0.00028 -0.00108 -0.00098 -0.00098 -0.00103 -0.00093 -0.00093 -0.00115 -0.00104 -0.00105 -0.00139 -0.00150 -0.00144 -0.00147 -0.00158 -0.00152 -0.00118 -0.00129 -0.00123 -0.00055 -0.00050 -0.00044 -0.00051 -0.00047 -0.00041 -0.00071 -0.00066 -0.00061 -0.00067 -0.00029 -0.00026 -0.00075 -0.00036 -0.00033 -0.00112 -0.00073 -0.00070 0.00028 0.00034 0.00090 0.00032 0.00038 0.00094 0.00049 0.00055 0.00111 0.00064 0.00067 0.00058 0.00044 0.00047 0.00037 0.00026 0.00029 0.00019 -0.00050 -0.00048 -0.00039 -0.00054 -0.00051 -0.00042 -0.00076 -0.00074 -0.00065 3.63771 2.80270 1.87406 2.98365 2.94065 2.93688 2.11503 2.93898 2.93467 2.93934 2.91602 2.08672 2.09007 2.92232 2.08754 2.09116 2.91743 2.08318 2.89590 2.08728 2.10061 2.07966 2.08729 2.09017 2.09263 2.08848 2.08805 2.09047 2.09276 2.09021 2.08736 1.89767 1.98073 1.99210 1.82514 1.90066 1.88834 1.86961 1.91164 1.95562 1.91609 1.90054 1.87706 1.90114 1.97123 1.94086 1.90989 1.87660 1.88439 1.87768 1.95473 1.93275 1.91231 1.89638 1.89320 1.87221 1.95601 1.87380 1.81438 1.96948 1.93050 1.91251 1.96765 1.93351 1.91771 1.91475 1.86822 1.85768 1.87864 1.90659 1.79927 1.97584 1.92609 1.96690 1.95907 1.92268 1.94007 1.87248 1.88682 1.87963 1.95310 1.95189 1.91869 1.88493 1.87599 1.87597 1.94110 1.92122 1.96070 1.88006 1.88573 1.87186 -0.68573 1.48630 -2.77108 3.04308 -1.12908 0.98577 -1.04842 1.06261 -3.10573 0.98895 3.09998 -1.06836 -3.07141 -0.95976 1.11217 0.97213 3.08378 -1.12748 -1.05434 1.05731 3.12924 3.06005 0.94025 -1.12150 -0.98988 -3.10967 1.11176 1.04857 -1.07122 -3.13298 1.15092 -3.04689 -0.96481 -0.99314 1.09223 -3.10888 -3.05073 -0.96536 1.11672 1.02736 -1.09014 3.11060 -3.13839 1.02729 -1.05516 -1.09608 3.06960 0.98715 0.90887 2.99119 -1.20734 -1.16982 0.91250 2.99716 3.05617 -1.14470 0.93997 1.21185 -0.90601 -3.05545 -0.93592 -3.05378 1.07996 -2.95720 1.20813 -0.94132 0.95350 3.10680 -1.12868 3.09410 -1.03579 1.01191 -1.15921 0.99409 3.04179 2.84555 -1.32871 0.89417 -1.27380 0.83513 3.05800 0.88562 2.99454 -1.06577 1.23266 -0.86037 -3.06168 -0.93103 -3.02406 1.05782 -2.93986 1.25030 -0.95101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000020 0.004064 0.000983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.467304e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 9 7 31 4 5 6 13 10 11 12 7 14 15 8 16 17 9 18 9 19 20 21 22 23 24 25 26 27 28 29 30 1.9252 1.4831 0.9916 1.5791 1.5562 1.5542 1.1192 1.5552 1.5529 1.5554 1.543 1.1043 1.106 1.5464 1.1047 1.1066 1.5438 1.1024 1.5323 1.1046 1.1116 1.1005 1.1045 1.1061 1.1073 1.1052 1.105 1.1062 1.1074 1.1061 1.1046 -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|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 4 4 4 5 5 6 3 3 3 10 10 11 3 3 3 7 7 14 3 3 3 8 8 16 2 2 2 5 5 9 6 6 6 9 9 19 1 1 1 7 7 8 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 31 5 6 13 6 13 13 10 11 12 11 12 12 7 14 15 14 15 15 8 16 17 16 17 17 5 9 18 9 18 18 9 19 20 19 20 20 7 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 108.7498 113.4959 114.1324 104.5791 108.8954 108.1868 107.1246 109.5336 112.0514 109.7914 108.8884 107.5346 108.9297 112.9489 111.1996 109.4345 107.5162 107.988 107.5578 112.0032 110.732 109.5689 108.6578 108.4822 107.2548 112.0688 107.3756 103.9338 112.8486 110.6181 109.5719 112.7437 110.7801 109.8702 109.7022 107.0695 106.4153 107.6361 109.2326 103.0896 113.2205 110.3534 112.6931 112.2505 110.1638 111.1633 107.2773 108.1058 107.6913 111.9118 111.8408 109.9359 107.9862 107.4829 107.4836 111.2195 110.0813 112.3483 107.7139 108.0427 107.241 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 31 31 31 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 2 5 5 5 18 18 18 6 6 6 19 19 19 20 20 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 9 18 10 11 12 10 11 12 10 11 12 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 9 18 2 9 18 2 9 18 9 19 20 9 19 20 9 19 20 1 8 21 1 8 21 1 8 21 1 7 21 1 7 21 1 7 -39.4579 85.0064 -158.9355 174.4163 -64.6319 56.5496 -60.0138 60.938 -177.8806 56.7238 177.6756 -61.143 -175.9915 -55.0074 63.6758 55.6921 176.6762 -64.6407 -60.4143 60.5699 179.253 175.3331 53.8741 -64.2349 -56.7082 -178.1673 63.7238 60.0778 -61.3812 -179.4902 66.0048 -174.5181 -55.2233 -56.8441 62.633 -178.0722 -174.7283 -55.2512 64.0436 58.9433 -62.3745 178.3067 -179.7327 58.9494 -60.3694 -62.7336 175.9485 56.6298 52.1057 171.4109 -69.1499 -66.9963 52.3089 171.7482 175.1463 -65.5485 53.8907 69.4727 -51.8939 -175.0499 -53.5814 -174.948 61.896 -169.3709 69.2625 -53.8935 54.6157 177.9871 -64.7203 177.2606 -59.368 57.9245 -66.4463 56.9251 174.2177 163.0012 -76.1677 51.1989 -73.0084 47.8227 175.1893 50.7272 171.5583 -61.0752 70.6548 -49.2684 -175.3991 -53.3133 -173.2364 60.6329 -168.3979 71.6789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:10,11,12,6,8,5,3,9,7,4,1,2/E:(1,2,3)/rA:31ClOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s6;s1s7s8;s4;s4;s4;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.954796 0.000000 3.892243 3.089263 0.000000 5.055872 4.488014 1.565201 0.000000 3.264095 2.455132 1.541077 2.578550 0.000000 3.235162 3.686949 1.541701 2.581867 2.510171 0.000000 2.695001 1.434413 2.552562 3.947101 1.531017 2.961716 0.000000 2.713122 3.106001 2.540340 3.940819 2.966508 1.532987 2.565825 0.000000 1.806990 2.404606 2.984567 4.469572 2.563472 2.536463 1.544190 1.523559 0.000000 6.041071 5.430267 2.534852 1.543104 3.920339 3.022778 5.085728 4.397578 5.332898 0.000000 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6.188435 5.677862 7.435482 1.780192 0.000000 6.608868 5.212102 2.773605 2.210927 4.213571 3.381264 5.187946 4.507352 5.496835 1.107346 3.506830 2.792645 2.435264 4.417916 4.813903 2.922267 4.092160 6.186270 5.217250 4.333135 6.351409 1.790650 1.787185 0.000000 4.666711 5.351311 2.861650 2.216678 2.853363 3.510001 4.283981 4.762078 4.815452 3.511176 1.105163 2.816718 3.862724 3.107316 2.248500 4.087746 3.065644 4.690599 5.433290 5.458045 5.897169 3.806958 3.807302 4.385862 0.000000 4.762661 5.857483 2.887736 2.215628 3.603814 2.851422 4.842932 4.313257 4.879847 2.783559 1.104953 3.510052 3.859418 4.204365 3.189641 3.020119 2.285480 5.506692 4.733444 5.032714 5.966393 2.570759 3.153376 3.801847 1.787864 0.000000 6.149023 6.486243 3.554019 2.192378 4.161397 4.165018 5.647740 5.654208 6.096589 2.766833 1.106208 2.736834 4.330648 4.317049 3.857504 4.297704 3.873530 6.233369 6.264261 6.197740 7.192362 3.100174 2.569261 3.796235 1.783152 1.782992 0.000000 6.539827 4.365564 2.755626 2.211873 3.280641 4.223733 4.434356 5.164219 5.447226 2.819135 3.506648 1.107420 2.465414 2.787804 3.973835 4.465416 4.810949 5.127724 6.175274 5.068875 6.291792 3.855276 3.127714 2.649570 3.813238 4.385422 3.784314 0.000000 7.125440 5.837459 3.526929 2.196362 4.109094 4.804335 5.545467 6.076778 6.437834 2.678090 2.814579 1.106097 3.696059 3.723061 4.384354 4.940612 5.070438 6.165574 6.968109 6.218412 7.418915 3.696759 2.398134 3.051115 3.237204 3.807233 2.566602 1.787518 0.000000 5.964045 4.638064 2.910497 2.223896 2.804605 4.361909 4.220739 5.392020 5.348558 3.494827 2.752931 1.104566 3.246037 2.167188 3.051709 4.885225 4.567335 4.640193 6.372869 5.634013 6.289425 4.384749 3.700404 3.843839 2.587739 3.804922 3.016635 1.790019 1.779819 0.000000 4.593355 0.991622 2.696610 4.029482 2.554374 3.384902 2.031796 2.994770 2.816354 4.751021 5.208807 4.228052 2.062653 2.712233 3.612930 3.999296 4.253011 2.859200 4.031617 2.525956 3.150598 5.156545 5.712135 4.366634 5.221050 5.560426 6.112880 3.725677 5.287465 4.336336 0.000000 1.1996020 0.4960896 0.4474247 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 31683 LenC2= 6243 LenP2D= 21080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.77D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -926.694906861766 -926.772011743831 -0.077104882066 -927.010317806513 -0.238306062682 -927.015428318924 -0.005110512410 -927.022480222180 -0.007051903256 -927.022641161265 -0.000160939085 -927.022656882537 -0.000015721272 -927.022657376839 -0.000000494302 -927.022881097046 -0.000223720207 -927.022881600056 -0.000000503009 -927.022881596958 0.000000003098 -927.022881613216 -0.000000016258 -927.022881614144 -0.000000000927 -927.022881614191 -0.000000000047 -927.022881614194 -0.000000000003 -927.022881614 15 9.237261308052e+02 -3.976767471178e+03 1.227302597525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.32570322e-01 1.50179638e-01 -6.16940896e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010451886 0.025648699 0.029197966 -0.007724934 -0.023320380 -0.014162963 0.001873264 0.002887509 0.002354851 0.002602391 -0.004171861 -0.004572322 0.002603893 -0.000710306 0.010697188 0.003787924 0.004583081 -0.003136647 -0.007461189 0.000022154 0.011937910 0.000214487 0.007003535 -0.009311646 -0.007306860 -0.017801380 -0.016277345 0.000889782 0.001953260 0.001339863 -0.001384172 0.001457454 0.001672629 0.000761914 0.000463482 0.002520243 0.002439048 0.001483109 -0.000360558 -0.004765981 0.000385263 -0.001520830 -0.001227070 -0.000280857 -0.002916738 -0.002800852 -0.000924847 -0.000588086 -0.001870509 -0.002113820 -0.000963073 0.004439656 0.008877734 -0.003456973 -0.001345302 -0.002947451 0.001029110 0.000437757 -0.001953327 0.000050580 0.007784590 0.000272148 0.004017241 -0.000636962 0.005695749 -0.001374328 0.006725839 0.000101511 0.002723143 -0.001574825 -0.005633880 -0.006408647 -0.002201733 -0.002245890 0.005431417 -0.001390024 0.005984179 -0.001263556 0.007075210 -0.000362653 0.000449971 -0.001581019 -0.004789190 -0.006978781 0.006959641 0.001889147 0.001143116 -0.001400424 -0.002527899 0.005210412 0.006528346 0.001075727 -0.006483147 0.029197966 0.006915482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -927.032162608845 -927.032200322061 -0.000037713216 -927.032200088292 0.000000233769 -927.032200754558 -0.000000666266 -927.032200778750 -0.000000024192 -927.032200781504 -0.000000002754 -927.032200781545 -0.000000000041 -927.032200781572 -0.000000000027 -927.032200782 8 9.231905722479e+02 -3.946658001827e+03 1.212598020751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.677439 -18.766434 -9.959318 -9.958535 -9.919122 -9.912044 -9.910337 -9.897791 -9.896915 -9.884893 -9.884581 -9.882793 -9.156199 -6.981338 -6.968699 -6.968532 -0.933935 -0.782161 -0.753001 -0.709737 -0.679649 -0.654955 -0.617883 -0.617784 -0.565438 -0.562948 -0.503776 -0.477368 -0.456273 -0.432130 -0.411547 -0.410082 -0.395743 -0.391408 -0.383751 -0.365273 -0.361574 -0.350578 -0.337440 -0.329437 -0.326056 -0.318562 -0.312019 -0.301952 -0.296365 -0.284509 -0.277801 -0.267156 -0.263648 -0.253352 -0.245097 -0.224370 -0.030335 0.029770 0.074116 0.087554 0.089218 0.101352 0.107245 0.107927 0.113230 0.118866 0.121823 0.123584 0.145670 0.146730 0.150782 0.159691 0.163666 0.170159 0.184793 0.186730 0.188060 0.191451 0.198115 0.204512 0.208001 0.214020 0.224355 0.231280 0.243628 0.260080 0.270419 0.285199 0.286909 0.301944 0.308256 0.315126 0.323946 0.333705 0.340817 0.351488 0.370420 0.382813 0.391887 0.399675 0.401176 0.408783 0.417990 0.424886 0.445471 0.451206 0.477323 0.496780 0.508614 0.521531 0.533769 0.560808 0.565267 0.606187 0.628677 0.647391 0.702556 0.714230 0.730892 0.740917 0.776268 0.815423 0.832773 0.852879 0.858072 0.917764 0.944731 0.954897 0.968992 0.987918 1.007846 1.024363 1.035433 1.039214 1.057604 1.065584 1.087317 1.096497 1.120091 1.133091 1.138764 1.148700 1.180503 1.216846 1.227329 1.230011 1.273820 1.305068 1.321268 1.326587 1.336920 1.455807 1.468845 1.721422 5.927906 5.928553 5.951733 8.694145 22.432256 22.530639 22.581384 22.615466 22.646553 22.647661 22.656989 22.678902 22.692862 22.703346 41.507673 217.568897 137.017113 29.118333 15.959738 15.958313 15.961171 15.958953 15.957100 15.956004 15.957082 15.956276 15.956380 15.956335 21.398225 20.480432 20.496818 20.497032 2.496342 1.729826 1.650367 1.994795 1.477222 1.924049 1.321711 1.329597 1.448106 1.438775 1.524712 1.238388 1.208166 1.270681 1.124142 1.096205 1.103271 1.136176 1.049185 1.219004 1.270186 1.196316 1.345254 1.118939 1.208611 1.211600 1.271633 1.364229 1.321869 1.777444 1.314528 1.443713 1.577314 2.296519 2.258645 2.252464 2.497602 1.428570 1.086354 1.321020 1.111337 1.208649 1.099478 1.220914 1.142601 1.290744 1.302501 0.849115 1.516623 1.215775 1.302067 1.066474 1.246274 1.062675 1.091664 1.187815 1.332543 1.398122 1.414051 1.514753 1.427380 1.441930 1.262442 1.472248 1.609196 1.440779 1.753448 1.260472 1.351754 1.284865 1.407155 1.504874 1.399398 1.893735 1.616505 1.841574 2.025480 1.495921 1.551274 1.930496 2.208169 2.393966 1.979812 2.171612 2.368635 2.208719 2.358400 2.384514 2.258092 2.081369 2.116721 2.013949 2.210010 2.315810 2.422273 2.380421 2.228633 2.059972 2.919436 2.875419 2.415729 2.714143 2.653308 2.740061 2.935109 3.014893 3.083427 3.177760 3.111284 3.033219 3.047814 3.103571 2.972067 2.732641 2.935585 2.725285 2.784506 2.665726 2.734611 2.664498 2.738297 2.679477 2.850459 2.752067 2.754426 2.733047 2.686174 2.812376 2.858863 2.854243 2.980586 3.040701 3.065046 4.844114 16.527357 16.533885 16.552190 34.766982 57.420672 57.410929 57.409309 57.397752 57.399095 57.391858 57.381701 57.388415 57.393131 57.384230 105.848591 561.737874 9.231905722479D+02 PT1490.700S 2018-04-13T01:14:13.000+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 24 25 26 27 28 29 30 31 Cl O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.041513 -0.417324 0.028759 0.342290 -0.522515 -0.468198 -0.114467 -0.450377 -0.445390 -0.762745 -0.770378 -0.761175 0.154023 0.238455 0.228258 0.217625 0.231992 0.254321 0.242204 0.211174 0.308284 0.219413 0.217916 0.213091 0.224887 0.225855 0.215547 0.213268 0.216929 0.222402 0.327391 0.00000 -9.91204 -9.91034 -9.89779 -9.89692 -9.88489 -9.88458 -9.88279 -9.15620 -6.98134 -6.96870 -6.96853 -0.93393 -0.78216 -0.75300 -0.70974 -0.67965 -0.65495 -0.61788 -0.61778 -0.56544 -0.56295 -0.50378 -0.47737 -0.45627 -0.43213 -0.41155 -0.41008 -0.39574 -0.39141 -0.38375 -0.36527 -0.36157 -0.35058 -0.33744 -0.32944 -0.32606 -0.31856 -0.31202 -0.30195 -0.29637 -0.28451 -0.27780 -0.26716 -0.26365 -0.25335 -0.24510 -0.22437 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74382 1.22405 0.97396 1.01235 1.07679 0.93604 1.80179 1.79498 1.79074 0.22800 0.22856 0.22887 0.90403 0.81734 0.76365 0.98250 0.84351 0.75275 1.13238 0.85943 0.94835 0.91450 1.17745 1.16583 1.08433 0.39637 0.44560 0.31087 1.17438 0.81404 0.72004 0.59594 0.86122 0.86106 0.87177 0.00511 0.01707 0.03769 1.17442 0.81400 0.72453 0.50627 0.84307 0.85216 0.85146 0.03507 -0.06005 -0.05820 1.17425 0.81415 0.71852 0.66099 0.85384 0.92774 0.89529 0.07270 0.25533 0.15979 1.17426 0.81418 0.71936 0.64753 0.85992 0.88417 0.92242 0.09435 0.12887 0.22369 1.17449 0.81400 0.74116 0.58266 0.91912 0.78691 0.82373 0.08808 0.04560 0.13059 1.17428 0.81419 0.72195 0.63144 0.87216 0.91520 0.87733 0.06220 0.23101 0.13313 1.17461 0.81387 0.73487 0.74563 0.94357 0.80454 0.76277 0.20963 0.07190 0.10954 1.17427 0.81423 0.72383 0.71297 0.90197 0.91319 0.88415 0.21751 0.22590 0.17428 1.17425 0.81426 0.72277 0.71784 0.91711 0.90039 0.88737 0.22906 0.20531 0.18246 1.17427 0.81424 0.72375 0.71421 0.90854 0.87572 0.91551 0.22606 0.15523 0.23641 0.51662 0.34306 0.51442 0.24315 0.51002 0.26008 0.51679 0.26612 0.51184 0.25729 0.51741 0.22665 0.51133 0.24814 0.50936 0.28115 0.51253 0.18783 0.51317 0.26928 0.51085 0.27621 0.51114 0.28156 0.51258 0.26621 0.51256 0.26503 0.51053 0.27908 0.51111 0.28110 0.51086 0.27677 0.51304 0.26580 0.48912 0.18171 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.103748 -0.435105 0.041667 0.317273 -0.532591 -0.468749 -0.106341 -0.432891 -0.370929 -0.742300 -0.750827 -0.743965 0.140324 0.242436 0.229903 0.217090 0.230877 0.255939 0.240530 0.209491 0.299642 0.217545 0.212943 0.207299 0.221209 0.222409 0.210387 0.207782 0.212367 0.221160 0.329172 0.00000 1.04704564e+00 7.27204952e-02 -6.31887965e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6613 0.1848 -1.6061 3.1139 -88.9196 -88.8507 -81.3379 -1.3900 3.4086 -2.6523 -2.5502 -2.4813 5.0315 -1.3900 3.4086 -2.6523 59.1558 -8.3552 -37.5563 30.2151 -5.6725 -17.6424 12.2846 -14.1400 -13.4660 10.7838 -2370.9176 -808.1083 -567.8385 85.4289 101.5315 41.0238 -36.7964 66.6084 -24.7987 -579.4083 -506.7736 -211.9722 -38.5735 12.8633 26.5435 0 -927.0322008 9.643E-9 3.716E-5 -1.8960327,-1.8447553,3.7407879,-1.0334049,2.5342404,-1.9719509 C01 [X(C10H19Cl1O1)] 1.0470456 0.0727205 -0.631888 @ 0.000010729 -0.000060041 -0.000043904 -0.000087696 -0.000063906 -0.000031008 0.000022730 0.000020553 0.000054557 -0.000096771 -0.000022588 -0.000039921 0.000143344 -0.000040440 0.000041126 0.000051348 0.000021847 0.000015060 -0.000011362 0.000010981 0.000037467 0.000033218 0.000099447 -0.000062288 -0.000071549 -0.000008432 0.000045508 0.000029604 0.000060066 -0.000044994 -0.000020657 0.000056822 0.000072360 0.000021169 -0.000057555 0.000025602 0.000013054 0.000004899 -0.000020914 0.000006186 -0.000008166 -0.000033918 -0.000036469 0.000027341 -0.000024476 -0.000013939 -0.000002045 -0.000008366 -0.000026877 -0.000020660 0.000017279 0.000023647 -0.000010912 0.000007117 0.000008653 -0.000017021 0.000026918 -0.000011255 -0.000045943 0.000019730 -0.000001304 0.000005571 0.000010110 -0.000020891 0.000015972 0.000010422 -0.000012784 0.000006730 0.000010947 -0.000006468 0.000006560 -0.000003724 -0.000006292 -0.000027665 -0.000004779 0.000002909 -0.000005252 -0.000010241 0.000006126 -0.000004143 0.000002936 -0.000002962 0.000007585 -0.000014533 -0.000005103 0.000019212 -0.000010760 -0.000022452 0.000003133 -0.000000129 0.000082113 0.000028053 -0.000043187 171.55939999999998 AuxInfo=1/0/N:10,11,12,6,8,5,3,9,7,4,1,2/E:(1,2,3)/rA:31ClOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s6;s1s7s8;s4;s4;s4;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000289888 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H19ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.55939999999998 0 1 AuxInfo=1/0/N:10,11,12,6,8,5,3,9,7,4,1,2/E:(1,2,3)/rA:31ClOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s6;s1s7s8;s4;s4;s4;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2033.inp" -scrdir="/scratch/" chk=000289888-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 000289888 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 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000093 0.087403 0.030667 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.824372e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 883.8372031510 166 376 166 52 52 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:10,11,12,6,8,5,3,9,7,4,1,2/E:(1,2,3)/rA:31ClOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s6;s1s7s8;s4;s4;s4;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.115881 0.000000 4.014241 3.144704 0.000000 5.200156 4.548011 1.579071 0.000000 3.360841 2.509968 1.556196 2.621950 0.000000 3.355917 3.722640 1.554152 2.629747 2.530533 0.000000 2.808967 1.483055 2.583638 3.998855 1.543018 2.984533 0.000000 2.828035 3.121780 2.570536 3.996818 2.976973 1.546413 2.568370 0.000000 1.925169 2.439274 3.019852 4.530123 2.571763 2.563522 1.543753 1.532327 0.000000 6.217125 5.466281 2.560114 1.555163 3.967895 3.091793 5.137553 4.472797 5.408064 0.000000 5.077999 5.526273 2.597321 1.552867 3.176569 3.150535 4.612699 4.599220 4.996390 2.528537 0.000000 6.182216 4.741692 2.564337 1.555363 3.050882 3.976903 4.452512 5.130581 5.394535 2.509021 2.529352 0.000000 4.728046 2.807644 1.119196 2.153087 2.182101 2.166176 2.818417 2.781460 3.334283 2.692098 3.511728 2.735830 0.000000 4.316864 2.682703 2.209977 2.851256 1.104267 3.505763 2.150809 3.976423 3.498867 4.256319 3.514500 2.670187 2.535157 0.000000 2.954927 3.435097 2.188694 2.892581 1.106014 2.798033 2.158293 3.379274 2.870708 4.328654 2.860834 3.456742 3.099213 1.783129 0.000000 4.314038 4.514807 2.202548 2.846192 3.503469 1.104679 3.996441 2.169038 3.501207 2.706692 3.449906 4.273855 2.515415 4.371688 3.813456 0.000000 2.932304 4.417309 2.189073 2.909383 2.791878 1.106605 3.363168 2.168165 2.848062 3.528832 2.841555 4.326856 3.089278 3.816829 2.603397 1.780476 0.000000 2.874691 2.049881 3.536307 4.805865 2.189535 3.962126 1.102365 3.505954 2.176818 6.076724 5.230153 5.092313 3.840695 2.504700 2.461176 5.018771 4.146880 0.000000 2.927932 4.103852 3.531371 4.817063 3.973187 2.196257 3.513024 1.104587 2.170112 5.127789 5.231742 6.081354 3.797246 5.017070 4.193077 2.512449 2.494999 4.321471 0.000000 3.798867 2.864918 2.857488 4.294825 3.411106 2.189875 2.877766 1.111591 2.140938 4.572275 5.199620 5.266876 2.609546 4.232847 4.080497 2.492762 3.090857 3.878070 1.774744 0.000000 2.424273 2.617602 4.014037 5.563265 3.519892 3.532475 2.185439 2.204623 1.100525 6.373768 6.094012 6.352567 4.140211 4.316567 3.869151 4.351250 3.865835 2.525374 2.549969 2.473557 0.000000 6.005709 5.830271 2.877383 2.222474 4.350943 2.813113 5.381711 4.207655 5.338181 1.104535 2.773431 3.496783 3.144571 4.870690 4.590360 2.141322 3.131092 6.356114 4.646494 4.403268 6.289003 0.000000 7.139195 6.425002 3.527360 2.197228 4.796942 4.131746 6.085485 5.557866 6.445554 1.106077 2.789911 2.703036 3.682409 4.937273 5.058038 3.736187 4.425566 6.962862 6.188435 5.677863 7.435482 1.780192 0.000000 6.608868 5.212102 2.773605 2.210926 4.213571 3.381264 5.187946 4.507352 5.496835 1.107346 3.506830 2.792645 2.435264 4.417916 4.813902 2.922267 4.092159 6.186270 5.217250 4.333135 6.351409 1.790650 1.787186 0.000000 4.666711 5.351310 2.861650 2.216677 2.853362 3.510000 4.283980 4.762077 4.815451 3.511176 1.105163 2.816719 3.862724 3.107316 2.248500 4.087746 3.065644 4.690599 5.433290 5.458044 5.897168 3.806958 3.807302 4.385862 0.000000 4.762661 5.857482 2.887735 2.215628 3.603813 2.851421 4.842932 4.313257 4.879846 2.783559 1.104952 3.510051 3.859418 4.204365 3.189641 3.020119 2.285481 5.506692 4.733444 5.032713 5.966393 2.570759 3.153376 3.801847 1.787864 0.000000 6.149023 6.486243 3.554019 2.192377 4.161397 4.165017 5.647740 5.654208 6.096589 2.766833 1.106208 2.736834 4.330648 4.317049 3.857504 4.297704 3.873529 6.233369 6.264261 6.197740 7.192361 3.100174 2.569261 3.796235 1.783152 1.782991 0.000000 6.539827 4.365564 2.755626 2.211873 3.280642 4.223732 4.434356 5.164219 5.447226 2.819136 3.506648 1.107420 2.465414 2.787803 3.973835 4.465417 4.810949 5.127724 6.175274 5.068875 6.291792 3.855277 3.127715 2.649570 3.813238 4.385422 3.784314 0.000000 7.125440 5.837459 3.526928 2.196362 4.109094 4.804335 5.545466 6.076778 6.437834 2.678091 2.814580 1.106097 3.696060 3.723061 4.384354 4.940612 5.070438 6.165574 6.968110 6.218412 7.418915 3.696760 2.398135 3.051115 3.237205 3.807233 2.566602 1.787518 0.000000 5.964045 4.638064 2.910496 2.223896 2.804605 4.361909 4.220739 5.392020 5.348557 3.494828 2.752932 1.104567 3.246037 2.167188 3.051709 4.885225 4.567335 4.640192 6.372869 5.634013 6.289425 4.384750 3.700405 3.843839 2.587740 3.804922 3.016636 1.790019 1.779819 0.000000 4.593355 0.991622 2.696610 4.029482 2.554374 3.384902 2.031796 2.994771 2.816354 4.751022 5.208807 4.228052 2.062653 2.712232 3.612930 3.999297 4.253011 2.859200 4.031617 2.525957 3.150598 5.156545 5.712135 4.366634 5.221050 5.560425 6.112880 3.725677 5.287465 4.336336 0.000000 C10H19ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:10,11,12,6,8,5,3,9,7,4,1,2/E:(1,2,3)/rA:31ClOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s6;s1s7s8;s4;s4;s4;s3;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1996020 0.4960896 0.4474247 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= 6555 NPrTT= 31683 LenC2= 6243 LenP2D= 21080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.77D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -926.718816324527 -926.783872181998 -0.065055857471 -927.012150614964 -0.228278432967 -927.022186161578 -0.010035546614 -927.031732931249 -0.009546769671 -927.031955127691 -0.000222196442 -927.031977998891 -0.000022871200 -927.031980049457 -0.000002050567 -927.032083000668 -0.000102951210 -927.032083316075 -0.000000315408 -927.032083286525 0.000000029550 -927.032083347467 -0.000000060942 -927.032083349176 -0.000000001709 -927.032083349253 -0.000000000077 -927.032083349256 -0.000000000003 -927.032083349279 -0.000000000023 -927.032083349 16 9.231911295937e+02 -3.946658775147e+03 1.212598359053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 402653184 MDV= 306479042 LenX= 306479042 LenY= 306451045 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408244. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.18D-15 1.04D-09 XBig12= 1.22D+02 2.80D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.18D-15 1.04D-09 XBig12= 1.53D+01 6.58D-01. 93 vectors produced by pass 2 Test12= 6.18D-15 1.04D-09 XBig12= 4.28D-02 2.21D-02. 93 vectors produced by pass 3 Test12= 6.18D-15 1.04D-09 XBig12= 8.25D-06 2.09D-04. 41 vectors produced by pass 4 Test12= 6.18D-15 1.04D-09 XBig12= 6.21D-10 2.31D-06. 3 vectors produced by pass 5 Test12= 6.18D-15 1.04D-09 XBig12= 3.59D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 416 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.739 3.033 113.577 2.611 4.487 107.603 180.769 9.506 202.125 10.373 21.807 182.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1471.800S 2018-04-13T01:20:28.000+02:00 -100.67741 -18.76644 -9.95931 -9.95852 -9.91911 -9.91204 -9.91033 -9.89779 -9.89691 -9.88489 -9.88458 -9.88279 -9.15618 -6.98132 -6.96868 -6.96851 -0.93394 -0.78215 -0.75300 -0.70973 -0.67965 -0.65495 -0.61788 -0.61779 -0.56544 -0.56295 -0.50378 -0.47737 -0.45627 -0.43213 -0.41154 -0.41008 -0.39573 -0.39140 -0.38375 -0.36528 -0.36157 -0.35058 -0.33744 -0.32944 -0.32606 -0.31856 -0.31202 -0.30196 -0.29637 -0.28451 -0.27780 -0.26716 -0.26365 -0.25334 -0.24508 -0.22437 -0.03032 0.02976 0.07411 0.08756 0.08921 0.10134 0.10725 0.10792 0.11322 0.11887 0.12183 0.12357 0.14567 0.14673 0.15077 0.15969 0.16367 0.17016 0.18479 0.18672 0.18805 0.19145 0.19812 0.20451 0.20800 0.21402 0.22435 0.23128 0.24363 0.26008 0.27042 0.28519 0.28690 0.30194 0.30825 0.31512 0.32393 0.33371 0.34082 0.35149 0.37043 0.38282 0.39188 0.39967 0.40117 0.40878 0.41799 0.42488 0.44547 0.45121 0.47733 0.49678 0.50863 0.52155 0.53380 0.56083 0.56527 0.60618 0.62869 0.64739 0.70257 0.71425 0.73091 0.74093 0.77630 0.81543 0.83277 0.85287 0.85811 0.91778 0.94474 0.95490 0.96900 0.98793 1.00785 1.02437 1.03544 1.03921 1.05761 1.06559 1.08732 1.09649 1.12010 1.13309 1.13876 1.14871 1.18050 1.21685 1.22734 1.23001 1.27382 1.30505 1.32127 1.32660 1.33694 1.45580 1.46884 1.72146 5.92789 5.92856 5.95179 8.69418 22.43226 22.53065 22.58139 22.61547 22.64656 22.64766 22.65699 22.67891 22.69287 22.70336 41.50768 217.56892 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.103758 -0.435151 0.041000 0.317974 -0.532668 -0.468714 -0.106072 -0.432743 -0.370978 -0.742473 -0.751113 -0.743942 0.140527 0.242478 0.229919 0.217086 0.230847 0.255888 0.240519 0.209425 0.299606 0.217553 0.212939 0.207319 0.221252 0.222447 0.210416 0.207783 0.212323 0.221147 0.329163 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O C C C C C C C C C C -0.103758 -0.105988 0.181527 0.317974 -0.060271 -0.020780 0.149815 0.017201 -0.071372 -0.104662 -0.096997 -0.102689 0.00000 1.07905810e+00 -1.09435122e-02 5.80393962e-01 1.27739235e+02 3.03324772e+00 1.13577135e+02 2.61057726e+00 4.48726240e+00 1.07603439e+02 -22.0664 -13.9964 -0.0005 0.0004 0.0005 5.0453 26.5661 56.8441 133.4169 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1270 56.5977 133.3706 162.1541 166.3683 189.4117 232.6035 238.8990 251.4990 256.2099 264.9069 313.4078 326.9667 336.1847 359.7232 368.7946 392.4036 433.5572 460.7643 505.5292 510.9770 632.5737 673.3955 765.1069 800.5807 813.0499 866.9718 894.1371 918.8545 922.5552 927.7961 938.2292 950.3368 970.9692 1014.0035 1019.0086 1050.9155 1067.6850 1079.8822 1134.3322 1147.4223 1170.7028 1180.7515 1197.2483 1215.7486 1228.0665 1239.9419 1271.6293 1291.3554 1301.6845 1327.2441 1337.2756 1342.5689 1348.1667 1359.7972 1370.7353 1377.6434 1379.0722 1403.8533 1447.4286 1448.5404 1460.1042 1467.1105 1468.8784 1472.5869 1487.6569 1488.7779 1499.6385 2870.3510 2960.4967 2967.0680 2970.5570 2978.7282 2997.5990 3006.9081 3053.5158 3057.6803 3059.1415 3062.3401 3066.6579 3066.8654 3070.6638 3072.9836 3077.3237 3078.0249 3094.0070 3543.6289 2.7410 5.4808 3.4202 3.5949 2.4082 1.8726 1.3459 1.8314 1.5968 1.2665 1.1773 2.3682 2.2455 2.3564 4.4293 2.4184 2.4553 2.6461 2.1876 2.8137 3.1273 3.4540 3.5854 2.2856 2.8700 2.5971 2.6594 2.0172 1.9897 1.6997 2.0616 1.2531 2.2871 1.6764 1.4567 1.7018 1.9743 1.6461 1.8188 1.1535 1.8918 1.5594 1.4300 1.4198 1.7261 2.0903 2.6132 1.3260 1.5699 1.5191 1.4433 1.4207 1.3281 1.5044 1.2849 1.4359 1.2038 1.2004 1.2071 1.0840 1.0818 1.0522 1.0488 1.0711 1.0632 1.0522 1.0581 1.0576 1.0808 1.0674 1.0360 1.0360 1.0361 1.0602 1.0601 1.0923 1.0993 1.1020 1.0993 1.0982 1.0891 1.0987 1.0993 1.0977 1.0983 1.0889 1.0661 0.0011 0.0103 0.0358 0.0557 0.0393 0.0396 0.0429 0.0616 0.0595 0.0490 0.0487 0.1371 0.1414 0.1569 0.3377 0.1938 0.2228 0.2931 0.2736 0.4237 0.4811 0.8143 0.9579 0.7883 1.0838 1.0115 1.1777 0.9502 0.9898 0.8523 1.0456 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