Gaussian 09 GINC-KIMIK2022 CBGUSER 000165602 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 297.99506099999985 0 1 AuxInfo=1/0/N:10,9,16,17,13,14,15,8,11,18,12,1,2,7,4,5,6,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,18.4/rA:33ClClP4OOOO1CCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s9;s5;s6;s12;s12;s1s11;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31219.inp" -scrdir="/scratch/" chk=000165602.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000165602 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 35 35 31 16 16 16 16 12 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 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 3 3 1 0 0 0 0 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 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 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 R32 R33 1 2 3 3 3 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 15 18 4 5 6 7 8 11 12 9 19 20 10 21 22 23 24 25 15 26 27 13 14 16 28 17 29 30 31 18 32 18 33 1.782 1.7208 1.6209 1.6217 1.6155 1.5028 1.4169 1.4174 1.3686 1.521 1.095 1.095 1.518 1.0966 1.0967 1.0947 1.0945 1.0946 1.5176 1.0944 1.0945 1.3911 1.3911 1.3949 1.0836 1.3949 1.0863 1.0938 1.0934 1.3948 1.087 1.3948 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 4 4 4 9 9 19 8 8 8 10 10 21 9 9 9 23 23 24 5 5 5 15 15 26 6 6 13 12 12 16 12 12 17 1 1 1 11 11 30 13 13 18 14 14 18 2 2 16 3 3 3 3 3 3 4 5 6 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 5 6 7 6 7 7 8 11 12 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 15 26 27 26 27 27 13 14 14 16 28 28 17 29 29 11 30 31 30 31 31 18 32 32 18 33 33 16 17 17 104.0283 104.1318 115.2815 103.4359 113.5597 115.0081 118.4167 120.0436 125.012 108.8581 108.9707 109.1789 110.6088 110.5225 108.6721 111.8434 109.6023 109.5811 109.8276 109.8784 105.9353 110.9936 110.2888 110.9997 108.0719 108.2992 108.0809 109.7224 109.9441 109.0232 110.452 109.3995 108.2672 119.7295 119.7238 120.5466 119.7235 123.0617 117.2148 119.7283 120.4961 119.7755 110.8188 106.7304 108.0708 110.8112 111.0914 109.1772 119.9991 119.224 120.7769 119.9986 119.1873 120.8141 119.9949 120.0013 120.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 4 6 7 4 5 7 3 3 3 3 3 3 3 3 4 4 4 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 5 5 5 26 26 26 27 27 27 6 6 14 14 6 6 13 13 12 12 28 28 12 12 29 29 13 13 32 32 14 14 33 33 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 8 8 11 11 11 12 12 12 9 19 20 15 26 27 13 14 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 1 30 31 1 30 31 1 30 31 16 28 16 28 17 29 17 29 18 32 18 32 18 33 18 33 2 17 2 17 2 16 2 16 174.9996 66.9475 -59.9961 -53.9029 54.6651 179.9988 172.8769 64.3863 -60.0094 179.997 59.2847 -59.2702 -179.9992 -58.3333 60.2098 0.0127 -179.8905 -179.3886 -57.3383 58.5113 -59.6888 62.3615 178.2111 60.7082 -177.2416 -61.3919 -60.23 -179.9728 60.2692 177.849 58.1062 -61.6518 61.6995 -58.0432 -177.8012 60.929 -57.3652 -178.9158 -60.4322 -178.7264 59.7231 -179.5101 62.1957 -59.3549 -179.8982 0.116 0.0043 -179.9815 179.9119 -0.059 0.0094 -179.9615 -0.0128 179.9718 179.9738 -0.0416 -0.0146 -179.9943 179.9565 -0.0232 -179.9928 0.0076 0.0229 -179.9767 -179.9935 0.0061 -0.0141 179.9855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 198 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 33 33 33 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= 11325 NPrTT= 55035 LenC2= 9521 LenP2D= 28935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.17D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00378 0.00399 0.00448 0.00505 0.00585 0.01079 0.01733 0.02146 0.02158 0.02163 0.02170 0.02175 0.02188 0.02202 0.02253 0.02522 0.03000 0.03796 0.04977 0.05425 0.05550 0.05633 0.05668 0.05670 0.05733 0.05854 0.05942 0.08214 0.11215 0.11424 0.12068 0.12782 0.13140 0.13482 0.13559 0.14418 0.15036 0.15810 0.15990 0.16000 0.16013 0.16020 0.16030 0.16040 0.16271 0.16491 0.20211 0.21665 0.21689 0.21994 0.22048 0.22481 0.22873 0.23557 0.24029 0.24983 0.25141 0.26051 0.28280 0.30323 0.30952 0.31055 0.32465 0.33211 0.34060 0.34108 0.34240 0.34254 0.34276 0.34282 0.34302 0.34380 0.34454 0.34653 0.34794 0.35163 0.35194 0.35421 0.35870 0.40285 0.42541 0.43208 0.43484 0.44749 0.46121 0.46608 0.47285 0.47560 0.48081 0.48858 0.55447 0.79569 RFO step: Lambda=-1.26549962D-07. 1 2 3 0.00225968 0.00000324 0.00000000 0.00000182 0.00000012 0.00000012 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 R32 R33 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 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 3.55763 3.44811 3.23849 3.23320 3.30878 2.98872 2.83134 2.80882 2.69632 2.88859 2.09160 2.09074 2.92136 2.08886 2.08973 2.08972 2.08638 2.08959 2.86621 2.08769 2.09158 2.67108 2.66663 2.67039 2.06808 2.66676 2.06591 2.07759 2.08100 2.66005 2.06671 2.66221 2.06630 1.75630 1.70796 2.08535 1.85214 1.98490 2.03511 2.08106 2.10289 2.17069 1.85463 1.90221 1.89260 1.94890 1.95023 1.91312 1.94173 1.90081 1.89977 1.92603 1.92294 1.87091 1.94496 1.92839 1.94485 1.88008 1.88341 1.87946 1.87135 1.93615 1.87818 1.95066 1.91866 1.90727 2.14762 2.01351 2.12077 2.07512 2.10655 2.10149 2.08494 2.08750 2.11075 1.94443 1.85118 1.85028 1.94441 1.93425 1.93557 2.08343 2.09619 2.10355 2.07565 2.10265 2.10484 2.08020 2.07660 2.12638 -3.10585 1.29021 -0.92076 -0.75848 1.01270 -3.01012 -2.96379 1.51272 -0.71815 2.98489 0.88233 -1.19932 -2.66438 -0.53003 1.55551 0.58972 -2.60565 3.12625 -1.03024 1.00412 -1.08484 1.04186 3.07621 1.06502 -3.09147 -1.05712 -1.05126 -3.14081 1.05366 3.11996 1.03040 -1.05831 1.05732 -1.03224 -3.12094 1.30063 -0.76281 -2.92685 -0.82465 -2.88809 1.23105 -2.94574 1.27401 -0.89003 3.08809 -0.06159 0.00350 3.13701 -3.08139 0.05940 0.00733 -3.13506 -0.01059 3.13609 3.13906 0.00256 -0.01080 3.14036 3.13160 -0.00042 -3.13402 0.00713 0.00246 -3.13958 -3.13833 0.00370 -0.00632 3.13571 -0.00003 -0.00003 -0.00007 0.00001 0.00016 -0.00004 0.00001 0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00056 -0.00039 -0.00013 -0.00001 0.00036 0.00015 0.00013 0.00011 0.00018 -0.00003 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00002 -0.00003 0.00002 -0.00005 -0.00004 -0.00001 0.00003 -0.00003 0.00003 0.00002 0.00009 0.00001 -0.00002 0.00001 -0.00006 -0.00001 0.00019 0.00016 -0.00024 0.00000 0.00041 0.00019 -0.00021 -0.00017 -0.00018 0.00011 0.00008 0.00007 0.00008 0.00008 -0.00003 -0.00007 -0.00006 0.00005 0.00003 -0.00002 -0.00006 0.00003 0.00001 0.00002 0.00003 -0.00006 0.00001 -0.00011 0.00008 0.00000 0.00007 0.00014 -0.00020 0.00005 -0.00010 0.00000 0.00009 -0.00001 0.00004 -0.00003 0.00014 0.00025 0.00020 -0.00036 0.00003 -0.00022 0.00014 0.00000 -0.00014 0.00006 -0.00003 -0.00003 0.00003 0.00011 -0.00014 -0.00073 -0.00089 -0.00098 -0.00125 -0.00124 -0.00129 -0.00030 -0.00027 -0.00008 0.00192 0.00203 0.00197 0.00174 0.00181 0.00183 -0.00080 -0.00093 0.00005 0.00001 -0.00001 -0.00023 -0.00027 -0.00029 -0.00001 -0.00005 -0.00007 0.00091 0.00095 0.00094 0.00094 0.00098 0.00096 0.00091 0.00095 0.00094 -0.00015 -0.00032 0.00021 -0.00017 -0.00034 0.00019 -0.00031 -0.00048 0.00005 -0.00013 -0.00009 0.00001 0.00005 0.00015 0.00020 0.00003 0.00008 -0.00005 0.00016 -0.00009 0.00012 -0.00002 -0.00027 -0.00008 -0.00033 -0.00005 0.00006 -0.00026 -0.00015 0.00009 -0.00002 0.00034 0.00022 -0.00009 0.00003 -0.00011 0.00000 0.00029 -0.00004 -0.00002 0.00005 0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00005 -0.00010 0.00006 0.00013 0.00003 -0.00006 -0.00001 -0.00015 -0.00011 0.00003 0.00003 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00002 0.00004 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00003 -0.00007 -0.00005 0.00009 0.00000 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00006 0.00003 -0.00004 0.00001 0.00002 0.00002 -0.00002 0.00014 -0.00013 -0.00004 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00107 -0.00117 -0.00105 -0.00104 -0.00114 -0.00109 0.00050 0.00057 0.00046 0.00169 0.00164 0.00164 -0.00071 -0.00063 -0.00070 0.00077 0.00080 0.00024 0.00023 0.00022 0.00030 0.00030 0.00028 0.00027 0.00026 0.00025 0.00029 0.00028 0.00029 0.00032 0.00031 0.00031 0.00034 0.00033 0.00034 0.00015 0.00002 0.00006 0.00017 0.00004 0.00008 0.00010 -0.00003 0.00001 0.00009 -0.00015 0.00006 -0.00018 -0.00013 -0.00005 -0.00011 -0.00002 0.00004 -0.00019 0.00028 0.00004 0.00005 0.00023 -0.00003 0.00014 -0.00003 -0.00010 0.00021 0.00014 -0.00002 0.00005 -0.00020 -0.00012 -0.00065 -0.00037 -0.00024 -0.00001 0.00064 0.00011 0.00011 0.00016 0.00022 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00006 0.00000 -0.00003 0.00001 -0.00001 -0.00004 -0.00003 0.00001 -0.00001 0.00004 0.00002 0.00006 0.00002 0.00001 0.00001 -0.00011 -0.00011 0.00024 0.00029 -0.00021 -0.00006 0.00039 0.00004 -0.00031 -0.00014 -0.00015 0.00009 0.00009 0.00003 0.00007 0.00007 -0.00005 -0.00003 -0.00005 0.00005 0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00007 -0.00016 0.00017 0.00000 0.00008 0.00016 -0.00018 0.00001 -0.00008 0.00004 0.00003 0.00002 0.00000 -0.00002 0.00016 0.00027 0.00018 -0.00022 -0.00010 -0.00026 0.00013 -0.00001 -0.00012 0.00003 -0.00003 0.00000 0.00000 0.00012 -0.00012 -0.00181 -0.00206 -0.00203 -0.00229 -0.00237 -0.00238 0.00020 0.00030 0.00039 0.00361 0.00367 0.00361 0.00103 0.00118 0.00114 -0.00003 -0.00013 0.00029 0.00024 0.00021 0.00008 0.00003 -0.00001 0.00026 0.00021 0.00017 0.00121 0.00124 0.00123 0.00125 0.00128 0.00128 0.00125 0.00128 0.00128 0.00000 -0.00030 0.00026 0.00000 -0.00030 0.00027 -0.00021 -0.00051 0.00005 -0.00004 -0.00024 0.00006 -0.00013 0.00002 0.00015 -0.00008 0.00006 -0.00001 -0.00004 0.00019 0.00016 0.00003 -0.00005 -0.00011 -0.00018 -0.00008 -0.00003 -0.00005 -0.00001 0.00007 0.00002 0.00014 0.00010 3.55698 3.44774 3.23825 3.23319 3.30942 2.98883 2.83145 2.80897 2.69654 2.88858 2.09157 2.09072 2.92137 2.08885 2.08972 2.08972 2.08638 2.08956 2.86627 2.08769 2.09154 2.67109 2.66662 2.67035 2.06806 2.66677 2.06591 2.07763 2.08102 2.66011 2.06673 2.66221 2.06631 1.75618 1.70785 2.08560 1.85243 1.98468 2.03505 2.08145 2.10293 2.17038 1.85448 1.90206 1.89269 1.94899 1.95025 1.91319 1.94180 1.90076 1.89974 1.92598 1.92299 1.87092 1.94498 1.92835 1.94485 1.88007 1.88342 1.87949 1.87131 1.93608 1.87802 1.95083 1.91866 1.90735 2.14779 2.01333 2.12078 2.07505 2.10659 2.10152 2.08496 2.08750 2.11073 1.94460 1.85145 1.85046 1.94419 1.93415 1.93531 2.08357 2.09618 2.10342 2.07568 2.10262 2.10485 2.08020 2.07672 2.12626 -3.10766 1.28815 -0.92279 -0.76077 1.01033 -3.01250 -2.96359 1.51302 -0.71776 2.98850 0.88600 -1.19571 -2.66335 -0.52885 1.55665 0.58969 -2.60578 3.12655 -1.03000 1.00433 -1.08476 1.04188 3.07621 1.06528 -3.09126 -1.05694 -1.05005 -3.13958 1.05490 3.12121 1.03169 -1.05703 1.05857 -1.03096 -3.11967 1.30063 -0.76311 -2.92659 -0.82465 -2.88839 1.23132 -2.94594 1.27350 -0.88998 3.08805 -0.06183 0.00356 3.13687 -3.08138 0.05955 0.00725 -3.13500 -0.01060 3.13606 3.13925 0.00273 -0.01077 3.14032 3.13149 -0.00061 -3.13410 0.00710 0.00241 -3.13958 -3.13826 0.00373 -0.00618 3.13581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000018 0.009945 0.002260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.019767e-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 R32 R33 1 2 3 3 3 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 15 18 4 5 6 7 8 11 12 9 19 20 10 21 22 23 24 25 15 26 27 13 14 16 28 17 29 30 31 18 32 18 33 1.8826 1.8247 1.7137 1.7109 1.7509 1.5816 1.4983 1.4864 1.4268 1.5286 1.1068 1.1064 1.5459 1.1054 1.1058 1.1058 1.1041 1.1058 1.5167 1.1048 1.1068 1.4135 1.4111 1.4131 1.0944 1.4112 1.0932 1.0994 1.1012 1.4076 1.0937 1.4088 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-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 4 4 4 5 5 6 3 3 3 4 4 4 9 9 19 8 8 8 10 10 21 9 9 9 23 23 24 5 5 5 15 15 26 6 6 13 12 12 16 12 12 17 1 1 1 11 11 30 13 13 18 14 14 18 2 2 16 3 3 3 3 3 3 4 5 6 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 5 6 7 6 7 7 8 11 12 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 15 26 27 26 27 27 13 14 14 16 28 28 17 29 29 11 30 31 30 31 31 18 32 32 18 33 33 16 17 17 100.6284 97.859 119.482 106.12 113.7262 116.6032 119.236 120.4867 124.3713 106.2623 108.9884 108.4383 111.6636 111.7398 109.6138 111.2527 108.9084 108.8489 110.3534 110.1766 107.1954 111.4383 110.4887 111.4316 107.7206 107.9115 107.6853 107.2205 110.9332 107.6119 111.7647 109.9311 109.2787 123.0497 115.3658 121.5109 118.8957 120.6963 120.4063 119.4583 119.6048 120.9369 111.4079 106.065 106.0132 111.4063 110.8243 110.8999 119.372 120.1031 120.5243 118.9258 120.4732 120.5987 119.1866 118.9805 121.8329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 4 6 7 4 5 7 3 3 3 3 3 3 3 3 4 4 4 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 5 5 5 26 26 26 27 27 27 6 6 14 14 6 6 13 13 12 12 28 28 12 12 29 29 13 13 32 32 14 14 33 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 8 8 11 11 11 12 12 12 9 19 20 15 26 27 13 14 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 1 30 31 1 30 31 1 30 31 16 28 16 28 17 29 17 29 18 32 18 32 18 33 18 33 2 17 2 17 2 16 2 -177.9522 73.9236 -52.7558 -43.4578 58.0237 -172.4674 -169.8125 86.6725 -41.1469 171.0214 50.554 -68.7161 -152.6576 -30.3684 89.1242 33.7885 -149.2927 179.1211 -59.0285 57.5317 -62.1565 59.6939 176.2541 61.0212 -177.1284 -60.5682 -60.2325 -179.9554 60.3705 178.7606 59.0377 -60.6364 60.58 -59.1428 -178.817 74.5204 -43.7058 -167.6963 -47.2492 -165.4754 70.5341 -168.7783 72.9955 -50.995 176.9347 -3.5286 0.2005 179.7372 -176.5509 3.4035 0.4198 -179.6258 -0.6069 179.685 179.8551 0.1469 -0.619 179.9295 179.4272 -0.0243 -179.5661 0.4087 0.1408 -179.8844 -179.813 0.2121 -0.3622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 297.99506099999985 AuxInfo=1/0/N:10,9,16,17,13,14,15,8,11,18,12,1,2,7,4,5,6,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,18.4/rA:33ClClP4OOOO1CCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s9;s5;s6;s12;s12;s1s11;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.418534 0.000000 4.542348 6.925954 0.000000 5.500635 8.339036 1.620910 0.000000 3.050893 6.912222 1.621736 2.555734 0.000000 4.760050 5.871463 1.615482 2.552604 2.541124 0.000000 5.308955 7.073089 1.502801 2.639383 2.614711 2.630748 0.000000 6.843918 8.911523 2.611703 1.416937 3.893859 3.116474 3.214324 0.000000 7.743521 10.293681 3.923039 2.390500 4.911099 4.446904 4.601031 1.521034 0.000000 9.173251 11.131420 5.125653 3.746009 6.299859 5.452964 5.592020 2.517129 1.517975 0.000000 2.720472 7.208496 2.634516 3.021018 1.417388 3.011763 3.921762 4.355711 5.094150 6.536046 0.000000 4.563737 4.502862 2.649513 3.878674 3.151275 1.368603 3.286719 4.449105 5.805191 6.746783 3.593560 0.000000 4.032972 3.999870 2.987547 4.517127 3.110261 2.386716 3.200047 5.273374 6.683146 7.707859 3.823876 1.391078 0.000000 5.411924 3.999849 3.913838 4.902838 4.409185 2.386625 4.587013 5.263558 6.521710 7.300815 4.563619 1.391052 2.416003 0.000000 1.781998 7.597244 3.941856 4.404685 2.400811 4.391274 5.002233 5.787269 6.426779 7.910554 1.517601 4.700089 4.600355 5.620612 0.000000 4.490367 2.703077 4.381780 5.905541 4.357456 3.658512 4.470076 6.623247 8.039814 9.015786 4.930231 2.409392 1.394937 2.789728 5.457863 0.000000 5.761017 2.703154 5.058874 6.205503 5.362365 3.658419 5.548042 6.615347 7.906059 8.670263 5.523844 2.409367 2.789781 1.394865 6.341768 2.415966 0.000000 5.350313 1.720807 5.247153 6.627694 5.341119 4.150657 5.500080 7.200231 8.576586 9.442661 5.679110 2.782055 2.416005 2.415927 6.270215 1.394838 1.394826 0.000000 7.300534 9.090766 2.840764 2.053186 4.265348 3.549893 2.887610 1.095022 2.164516 2.772220 5.008318 4.770711 5.418542 5.671281 6.382356 6.745437 6.949965 7.414190 0.000000 6.997826 8.356239 2.843876 2.055772 4.211207 2.736362 3.541495 1.095012 2.163424 2.778944 4.565561 3.981573 5.012716 4.557740 6.070271 6.279877 5.922957 6.664289 1.779294 0.000000 7.788610 10.886548 4.174887 2.622611 4.969351 5.028357 4.726410 2.152968 1.096609 2.153149 5.209916 6.391634 7.105893 7.257035 6.392958 8.493652 8.620432 9.167860 2.511593 3.066099 0.000000 7.520259 10.292001 4.181485 2.631452 4.932206 4.502505 5.147243 2.152731 1.096651 2.153826 4.803956 5.837524 6.809068 6.438993 6.098658 8.136947 7.829855 8.583719 3.066941 2.503715 1.750870 0.000000 9.354169 10.755833 5.305292 4.079570 6.561179 5.304925 5.839524 2.781383 2.166432 1.094742 6.737190 6.510072 7.596255 6.868534 8.180039 8.831865 8.214242 9.104149 3.135726 2.594473 3.069895 2.514196 0.000000 9.862086 12.120610 6.029505 4.542419 7.067794 6.396975 6.558986 3.466175 2.157400 1.094496 7.177768 7.711055 8.685428 8.242236 8.478687 10.005816 9.623536 10.426043 3.773409 3.777551 2.479807 2.480202 1.771938 0.000000 9.573670 11.333666 5.299901 4.073595 6.589175 5.763857 5.467075 2.781737 2.166425 1.094633 7.035880 7.017808 7.866957 7.650764 8.404148 9.165942 8.980943 9.664199 2.587471 3.147748 2.513140 3.070336 1.774595 1.771950 0.000000 2.925414 6.505782 2.878600 3.372985 2.065136 2.623429 4.245457 4.526759 5.341496 6.679828 1.094354 2.998175 3.460505 3.724808 2.159019 4.459871 4.668057 4.979769 5.257894 4.470746 5.664680 4.964528 6.702964 7.362479 7.243425 0.000000 3.688050 8.160594 2.878514 2.632714 2.053825 3.389530 4.238550 3.913477 4.360607 5.836648 1.094488 4.263731 4.701500 5.171640 2.145793 5.889909 6.271666 6.580684 4.685123 4.238034 4.414502 3.958158 6.112605 6.365472 6.421047 1.773805 0.000000 3.725692 4.824944 2.630494 4.243645 2.581458 2.675637 2.581699 5.132092 6.527849 7.633524 3.591913 2.180332 1.083571 3.415776 4.258612 2.121907 3.872428 3.378308 5.167393 5.096470 6.792010 6.742614 7.673568 8.593903 7.717511 3.549758 4.469515 0.000000 6.088486 4.854983 4.248514 4.906068 4.884602 2.633040 5.069559 5.066126 6.179561 6.831607 4.869232 2.156096 3.401915 1.086292 6.044070 3.876014 2.151887 3.398827 5.588200 4.213239 7.024970 6.006795 6.279416 7.724895 7.271988 3.970037 5.281700 4.322734 0.000000 2.343954 8.406882 4.211207 4.556992 2.653344 5.001199 5.086521 5.967750 6.514017 8.026033 2.163111 5.431806 5.219470 6.483630 1.093801 6.130693 7.237513 7.081990 6.464173 6.429771 6.295867 6.273898 8.432818 8.543573 8.448780 3.070951 2.505638 4.675864 6.929417 0.000000 2.362162 8.072783 4.782722 5.040579 3.354374 5.039952 5.967705 6.363723 6.838340 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6PX 6PY 6PZ 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 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S 0.74382 1.22406 0.97365 1.01229 1.08320 0.91911 1.78437 1.80293 1.80125 0.22864 0.22736 0.22758 0.69216 0.92481 0.90318 0.55251 0.97223 0.91918 0.74381 1.22405 0.97427 1.01004 1.08723 0.92261 1.78321 1.80268 1.80316 0.22824 0.22733 0.22713 0.68240 0.92270 0.93067 0.52233 0.95518 0.95528 0.74217 1.22742 0.95287 1.02672 1.03636 0.11143 1.83068 1.83014 1.83440 0.16491 0.16534 0.16385 0.57854 0.56782 0.61708 0.32053 0.28511 0.15203 1.13220 0.85954 0.92065 0.95292 1.06763 1.12651 1.29714 0.30431 0.36655 0.49170 1.13221 0.85953 0.92139 0.95589 1.29520 1.09661 1.09715 0.50252 0.31912 0.31193 1.13205 0.85964 0.90963 0.94148 1.04966 1.24584 1.23747 0.27291 0.45642 0.44979 1.13258 0.85908 0.95969 0.99593 1.20157 1.17170 1.00646 0.46012 0.45381 0.32220 1.17434 0.81419 0.74845 0.59545 0.88276 0.74999 0.98586 0.06326 0.05616 0.16096 1.17423 0.81426 0.72706 0.59144 0.86273 0.89877 0.92499 0.08217 0.11880 0.18881 1.17420 0.81440 0.72570 0.67224 0.91360 0.88545 0.93055 0.20003 0.14417 0.21784 1.17431 0.81421 0.74649 0.57851 0.98917 0.89785 0.74043 0.17110 0.04993 0.03996 1.17435 0.81407 0.77601 0.22464 0.74140 0.89860 0.93594 -0.03353 0.07716 -0.00899 1.17429 0.81408 0.75559 0.51024 0.93094 0.84684 0.88295 0.01056 0.20129 0.17566 1.17431 0.81410 0.75075 0.52578 0.92629 0.83923 0.88393 0.07444 0.19583 0.19133 1.17430 0.81413 0.72930 0.77520 0.77128 0.92122 0.96644 0.08072 0.14669 0.24861 1.17435 0.81403 0.75301 0.52175 0.92557 0.82788 0.87736 0.03445 0.14549 0.12667 1.17435 0.81409 0.75417 0.49671 0.91910 0.83777 0.87626 -0.00447 0.18285 0.11396 1.17434 0.81400 0.75204 0.61610 0.79820 0.88924 0.92222 -0.06246 0.16980 0.11028 0.51826 0.24866 0.51998 0.25735 0.51567 0.25972 0.51654 0.26951 0.51459 0.27301 0.51424 0.25510 0.51420 0.26805 0.51716 0.23688 0.51638 0.23825 0.51421 0.17262 0.51485 0.22499 0.51047 0.20880 0.51125 0.22583 0.51465 0.22578 0.51529 0.22701 3.7696 -0.2922 4.7069 6.0374 -124.5718 -122.7611 -130.9905 0.7700 5.6273 0.6034 1.5360 3.3467 -4.8827 0.7700 5.6273 0.6034 176.6376 -44.0611 32.1941 57.4844 -33.0818 1.1018 8.2460 -14.6583 27.2231 16.9907 -7064.1918 -2692.8620 -684.8241 -107.5074 33.5788 147.6044 18.7528 32.6681 -23.6153 -1652.2606 -1262.1834 -522.0771 -42.3721 -8.2544 21.9534 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 0 0 297.99506099999985 AuxInfo=1/0/N:10,9,16,17,13,14,15,8,11,18,12,1,2,7,4,5,6,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,18.4/rA:33ClClP4OOOO1CCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s9;s5;s6;s12;s12;s1s11;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.957612 0.000000 4.494823 7.246973 0.000000 5.407068 8.594810 1.713737 0.000000 3.278688 7.734733 1.710934 2.635483 0.000000 4.250526 6.034077 1.750931 2.612134 2.767053 0.000000 5.539287 7.253802 1.581563 2.847116 2.757935 2.836768 0.000000 6.750249 8.991596 2.773061 1.498281 4.068766 3.266599 3.437940 0.000000 7.631203 10.430532 4.044842 2.421587 5.000452 4.596942 4.779119 1.528575 0.000000 9.044256 11.150961 5.297514 3.818570 6.445915 5.658818 5.811400 2.537625 1.545919 0.000000 2.815885 8.343744 2.777941 3.013318 1.486361 3.301134 4.127071 4.474653 5.093705 6.599252 0.000000 4.299048 4.611250 2.814682 3.999128 3.613012 1.426832 3.396576 4.549259 5.947576 6.891427 4.244094 0.000000 5.086943 4.113487 3.286035 4.720160 4.183969 2.496706 3.180000 5.162898 6.662300 7.516449 5.151877 1.413475 0.000000 4.202515 4.107241 4.000333 4.964620 4.494896 2.398374 4.780093 5.510419 6.779907 7.689366 4.748055 1.411121 2.464580 0.000000 1.882616 8.441233 3.990808 4.508526 2.417558 4.356798 5.141286 5.976105 6.600146 8.110755 1.516732 4.948549 5.768441 5.225874 0.000000 5.690576 2.795689 4.677213 6.118284 5.405616 3.765433 4.486797 6.521606 8.020481 8.804255 6.302347 2.434162 1.413110 2.834060 6.704072 0.000000 4.929487 2.793737 5.206189 6.308990 5.655812 3.703155 5.734052 6.797166 8.115411 8.947216 5.983782 2.437493 2.844009 1.411189 6.253350 2.461298 0.000000 5.609630 1.824661 5.457408 6.773760 6.018603 4.210006 5.592121 7.208834 8.640927 9.426684 6.641052 2.786591 2.435073 2.428839 6.902873 1.407636 1.408779 0.000000 7.289726 9.039486 2.933969 2.132858 4.389604 3.670899 3.044953 1.106828 2.193340 2.826171 5.093050 4.785473 5.098407 5.918159 6.547380 6.439924 7.102999 7.304860 0.000000 6.752459 8.377721 3.067377 2.125436 4.465541 2.929204 3.822520 1.106371 2.193945 2.817966 4.788323 4.091326 4.811097 4.895251 6.246041 6.080347 6.143220 6.630344 1.808658 0.000000 7.795199 11.044899 4.216144 2.633163 4.957259 5.130030 4.815671 2.157193 1.105375 2.190984 5.097579 6.502883 7.128187 7.432278 6.556754 8.524864 8.778548 9.239638 2.516898 3.093632 0.000000 7.293449 10.518144 4.302818 2.619698 5.014010 4.632992 5.330261 2.156765 1.105836 2.189069 4.786158 6.015996 6.927387 6.657014 6.248676 8.259963 8.032367 8.723470 3.092930 2.522760 1.779737 0.000000 9.128511 10.741918 5.530531 4.164850 6.778497 5.548127 6.115992 2.811385 2.205083 1.105832 6.887303 6.677972 7.358538 7.340302 8.386907 8.562333 8.540637 9.072390 3.204300 2.639866 3.117165 2.554065 0.000000 9.740963 12.190287 6.194645 4.610235 7.186768 6.605883 6.767424 3.496903 2.191725 1.104066 7.197459 7.883863 8.566116 8.628338 8.682591 9.865917 9.915029 10.455897 3.833248 3.827235 2.531501 2.529707 1.784673 0.000000 9.538166 11.261700 5.464673 4.174839 6.738426 5.972738 5.672365 2.812345 2.204946 1.105762 7.110318 7.123062 7.549979 8.054522 8.622168 8.820504 9.250319 9.573219 2.649991 3.192502 2.556729 3.115844 1.788213 1.784214 0.000000 2.917858 7.948796 2.858466 2.906562 2.145488 2.810840 4.385903 4.202515 4.837912 6.262569 1.104760 3.794702 4.928008 4.091919 2.182567 6.050021 5.397245 6.228149 4.973597 4.283963 5.070490 4.396434 6.388621 6.881851 6.873990 0.000000 3.794084 9.397735 3.235946 2.960300 2.104717 4.035467 4.520752 4.381341 4.691566 6.232032 1.106814 5.150162 6.034242 5.722342 2.161029 7.260303 7.008924 7.666261 5.030238 4.879859 4.520979 4.342113 6.654561 6.696517 6.775223 1.803596 0.000000 5.545325 4.977400 2.965673 4.448614 4.024419 2.762853 2.374426 4.836212 6.352912 7.188101 5.217785 2.185159 1.094383 3.455350 5.939772 2.181742 3.938379 3.431206 4.565700 4.668139 6.703779 6.771677 7.152391 8.246705 7.089018 5.164219 5.979659 0.000000 4.020011 4.978279 4.223471 4.876825 4.561134 2.585574 5.289613 5.453998 6.551032 7.487858 4.472466 2.170402 3.447072 1.093235 4.959887 3.927097 2.184689 3.429127 6.049413 4.803414 7.245274 6.256207 7.104164 8.344037 7.994187 3.634417 5.392706 4.347406 0.000000 2.428679 8.789965 4.256695 4.928557 2.553944 4.928306 5.133103 6.424416 7.071788 8.599655 2.174028 5.454923 6.050114 5.892791 1.099412 6.964063 6.837953 7.304885 6.851237 6.819981 6.887488 6.844897 8.974849 9.175315 9.009801 3.090554 2.603041 6.078579 5.785447 0.000000 2.429140 9.233481 4.887972 5.128342 3.383021 5.155117 6.134771 6.557621 6.984371 8.491556 2.168113 5.804029 6.737954 5.918341 1.101216 7.650288 6.949283 7.729881 7.237899 6.815787 6.931439 6.483671 8.763365 8.955183 9.103400 2.603983 2.453074 6.965912 5.481722 1.812506 0.000000 6.508030 2.926227 5.339576 6.838105 6.087325 4.666175 4.843578 7.185824 8.708931 9.437273 7.120132 3.429647 2.177895 3.927678 7.488371 1.093655 3.449420 2.177458 6.955586 6.810714 9.156731 9.048507 9.233194 10.518357 9.340863 6.971966 8.048920 2.515541 5.020736 7.625185 8.480491 0.000000 5.295331 2.923759 6.142882 7.136985 6.474565 4.576647 6.780261 7.623659 8.862899 9.672391 6.614603 3.433296 3.937414 2.179940 6.761666 3.449550 1.093441 2.179102 8.015443 6.910074 9.570495 8.678775 9.198459 10.600047 10.049185 5.948449 7.643118 5.031791 2.527741 7.417928 7.334571 4.348561 0.000000 0.3558724 0.1605426 0.1244187 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 55035 LenC2= 9431 LenP2D= 28281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.49D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1988.66994129134 -1988.55303012249 0.116911168849 -1988.94384097278 -0.390810850285 -1987.95719879594 0.986642176833 -1989.14138510155 -1.184186305610 -1989.20424095597 -0.062855854416 -1989.20623557609 -0.001994620122 -1989.20640855100 -0.000172974904 -1989.20646263741 -0.000054086418 -1989.20646508946 -0.000002452049 -1989.20673542195 -0.000270332488 -1989.20673561666 -0.000000194711 -1989.20673552776 0.000000088900 -1989.20673600045 -0.000000472691 -1989.20673602145 -0.000000021001 -1989.20673602313 -0.000000001679 -1989.20673602316 -0.000000000024 -1989.20673602327 -0.000000000109 -1989.20673602 18 1.983987107192e+03 -8.253978396358e+03 2.503178977681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48308109e+00 -1.14966613e-01 1.85185480e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 15 8 8 8 8 6 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 -0.037453008 0.002952811 -0.010319621 -0.045895633 -0.004689461 -0.001714958 0.010020011 0.013947992 -0.014301072 0.016992881 0.031074521 0.026239677 -0.009020687 0.035662622 -0.017663560 0.005069220 -0.035446838 0.052023716 -0.004771316 -0.020297702 -0.076809089 0.024226464 -0.026470572 0.002805802 -0.001597999 0.007761186 0.000917951 0.002342363 -0.004084977 0.000147539 0.000958655 0.017325073 0.027526309 -0.018748433 -0.000957107 -0.004253405 -0.011611282 0.007092363 -0.011406667 0.006528744 -0.006977485 0.010076406 0.026761135 -0.001904028 0.002255738 -0.003306383 0.004634976 -0.006454457 -0.002817607 -0.006118712 0.007856185 0.027883770 0.003025966 0.000581466 0.001831835 -0.004585530 -0.007695943 -0.003008159 -0.007815640 0.004675994 0.001376985 0.004679218 -0.004778441 -0.002752374 0.002217034 0.006020998 -0.002153077 -0.006297922 0.003486595 0.005729422 -0.000417699 0.002339138 0.001894435 -0.003782445 -0.005990670 -0.005504737 -0.003626683 0.006664216 0.008405673 0.001900475 0.005229975 0.005261905 0.002775682 -0.003642966 0.004182035 -0.002015021 0.002994095 0.004460287 0.001612999 -0.002326657 0.001640540 -0.000371290 0.005626705 -0.003443268 0.001841165 -0.002953141 -0.003482397 -0.002644970 0.002842140 0.076809089 0.015535405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1989.25285012315 -1989.25293370186 -0.000083578716 -1989.25293364445 0.000000057416 -1989.25318954390 -0.000255899454 -1989.25318881713 0.000000726774 -1989.25319001947 -0.000001202338 -1989.25319031254 -0.000000293071 -1989.25319043994 -0.000000127399 -1989.25319044159 -0.000000001651 -1989.25319044187 -0.000000000285 -1989.25319044192 -0.000000000050 -1989.25319044195 -0.000000000022 -1989.25319044 12 1.982055691462e+03 -8.123285653130e+03 2.439526510253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702000 -100.694049 -76.538505 -18.820191 -18.815278 -18.812552 -18.768762 -9.986445 -9.984909 -9.972037 -9.970599 -9.968938 -9.927566 -9.926457 -9.924752 -9.921398 -9.913314 -9.901538 -9.181013 -9.172658 -7.006798 -6.998660 -6.993011 -6.992722 -6.984804 -6.984352 -6.506941 -4.723541 -4.723049 -4.722773 -1.007317 -0.962930 -0.951065 -0.903105 -0.811913 -0.782563 -0.762871 -0.729687 -0.698416 -0.696111 -0.674300 -0.639585 -0.594475 -0.579196 -0.569943 -0.550029 -0.534356 -0.504693 -0.484546 -0.452835 -0.448913 -0.447223 -0.434760 -0.425109 -0.412121 -0.410991 -0.398882 -0.396164 -0.389947 -0.382803 -0.376443 -0.358619 -0.351656 -0.346536 -0.343060 -0.337453 -0.332294 -0.319813 -0.317012 -0.310863 -0.306744 -0.284358 -0.277059 -0.271080 -0.268456 -0.267004 -0.260247 -0.257124 -0.254840 -0.243934 -0.212948 -0.081451 -0.055202 -0.044337 -0.036733 -0.014156 -0.002736 0.001717 0.039648 0.059973 0.072010 0.085280 0.091308 0.096245 0.100099 0.106970 0.108376 0.119257 0.134187 0.140918 0.145126 0.145799 0.152189 0.159912 0.164224 0.169242 0.170837 0.176853 0.179436 0.198456 0.204589 0.210978 0.218782 0.222733 0.247837 0.251810 0.259631 0.263825 0.267307 0.277124 0.281489 0.290176 0.292294 0.297454 0.309379 0.316293 0.321270 0.322697 0.333117 0.341838 0.343371 0.349935 0.354658 0.375132 0.379658 0.391392 0.394707 0.403587 0.409530 0.412764 0.424945 0.436032 0.445300 0.453268 0.459867 0.470131 0.504434 0.530350 0.534045 0.574965 0.600605 0.605667 0.609975 0.622671 0.637757 0.647304 0.668034 0.680225 0.687199 0.691212 0.709750 0.717178 0.735604 0.748518 0.768821 0.781812 0.805139 0.824445 0.833051 0.855789 0.858925 0.863589 0.873278 0.892743 0.924206 0.928438 0.946435 0.955191 0.967331 0.979020 0.987536 1.010108 1.028147 1.039556 1.058678 1.071595 1.075096 1.078943 1.082183 1.096056 1.098281 1.122301 1.144932 1.172889 1.188819 1.212642 1.256925 1.290446 1.336163 1.434264 1.533071 1.557981 1.649030 1.784239 4.641458 4.674761 4.724840 5.875786 5.897872 5.906722 5.910781 5.916296 5.924753 6.239466 8.645779 8.798540 22.242115 22.437957 22.465657 22.490819 22.556812 22.569883 22.577178 22.604498 22.628048 22.670487 22.756236 41.425052 41.472165 41.490364 41.556178 166.599307 217.517255 217.699134 137.016907 137.017149 106.133467 29.116470 29.117169 29.117450 29.118387 15.959325 15.957850 15.957378 15.959788 15.956747 15.955192 15.955080 15.954753 15.954486 15.957954 15.957905 21.398080 21.398368 20.479049 20.479491 20.497578 20.497552 20.497453 20.498136 15.610387 14.677864 14.675682 14.675274 2.473621 2.657269 2.663340 2.842183 1.887545 2.317958 2.361735 1.519027 1.651518 2.219963 2.170246 1.730789 2.032959 1.661873 1.706883 1.405667 1.649457 1.569886 1.747417 1.628548 1.282527 1.089156 1.555828 1.667395 1.350941 1.369028 1.412574 1.220362 1.802103 1.547538 1.318382 1.816929 1.818794 1.538590 1.662403 1.518005 1.667112 1.819207 2.052236 1.429548 1.619894 2.116554 2.052949 2.192208 2.371678 2.276811 2.321376 2.335081 2.330248 1.186410 1.839720 3.398322 1.430478 1.755525 2.430881 2.666965 2.706816 2.791956 2.323256 1.784719 1.946383 1.777645 1.248870 1.537792 1.280433 1.265987 1.372029 1.511658 1.330600 1.767501 1.290447 1.318096 1.300942 1.336508 0.898097 1.411521 1.534800 1.484200 1.606824 1.125957 1.077416 1.510747 1.431565 1.855152 1.393923 1.406606 1.361191 1.226232 1.483772 1.404717 1.497049 1.358272 1.671820 1.460969 1.405391 1.537550 1.425332 1.652387 1.397762 1.808126 1.821399 1.468374 2.082802 1.722857 1.573404 2.396869 2.262532 1.740762 2.335426 2.138200 2.371435 1.989704 2.375746 2.233612 2.323338 1.634145 2.653914 2.345062 2.420259 2.794151 2.465129 2.833110 2.542655 2.765313 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0.27171 -0.17708 -0.39082 0.21752 2.77014 0.70294 -0.75075 -0.42357 -0.35124 1.90615 2.80738 0.36761 0.00464 0.02774 0.15670 0.13084 0.04963 -0.02334 -0.00484 -0.00847 0.08303 -0.06421 0.02695 0.10468 -0.12383 -0.03935 -0.27214 -0.08967 0.00885 0.01261 -0.09187 -0.12944 0.00753 0.00337 -0.02300 0.00137 -0.00568 0.07412 -0.00432 0.02557 0.02566 -0.02960 -0.02244 -0.00763 -0.05562 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S 0.74383 1.22403 0.97398 1.01240 1.08375 0.92721 1.78363 1.80087 1.80278 0.22917 0.22777 0.22777 0.67630 0.89568 0.91899 0.59915 0.94331 0.97471 0.74383 1.22402 0.97454 1.01051 1.08746 0.92855 1.78336 1.80105 1.80314 0.22883 0.22798 0.22728 0.67639 0.89590 0.92835 0.59619 0.95341 0.96787 0.74228 1.22726 0.95483 1.02576 1.05081 0.22723 1.82843 1.82781 1.83131 0.16578 0.16591 0.16438 0.54023 0.53351 0.58235 0.30871 0.28518 0.15044 1.13244 0.85936 0.93676 0.97186 1.06148 1.08809 1.24837 0.37079 0.36699 0.49762 1.13245 0.85933 0.94050 0.96059 1.29536 1.03750 1.06572 0.51744 0.34959 0.33181 1.13238 0.85936 0.93474 0.95840 1.02462 1.20416 1.18755 0.30200 0.47346 0.47521 1.13274 0.85900 0.96958 1.01191 1.18863 1.18602 0.93370 0.49169 0.48437 0.33030 1.17448 0.81417 0.75125 0.61533 0.87729 0.71299 0.97136 0.07692 0.05630 0.17132 1.17428 0.81429 0.72691 0.60430 0.85146 0.88905 0.92454 0.07649 0.11653 0.18965 1.17424 0.81442 0.72396 0.68747 0.90841 0.87264 0.92375 0.20748 0.14461 0.21799 1.17444 0.81421 0.75237 0.58686 0.94504 0.91075 0.72343 0.13116 0.09374 0.05384 1.17447 0.81407 0.77465 0.30955 0.73236 0.82774 0.96152 -0.04484 0.18926 -0.11302 1.17435 0.81412 0.75275 0.54063 0.91687 0.78187 0.92961 0.06884 0.22101 0.11324 1.17437 0.81411 0.75402 0.53822 0.90002 0.78853 0.93218 0.07347 0.22781 0.15142 1.17443 0.81412 0.73331 0.77433 0.71472 0.90723 0.97777 0.07117 0.14518 0.25054 1.17439 0.81410 0.75438 0.52709 0.89947 0.77866 0.93516 0.00378 0.21371 0.08463 1.17439 0.81413 0.75523 0.51314 0.91043 0.78039 0.92392 0.05371 0.21168 0.04428 1.17449 0.81402 0.75035 0.64244 0.75576 0.82990 0.94996 -0.02242 0.23132 -0.01322 0.51293 0.26020 0.51337 0.25805 0.51173 0.26593 0.51190 0.27106 0.51000 0.27627 0.51025 0.25947 0.50987 0.27444 0.50855 0.23970 0.50976 0.24965 0.50449 0.19530 0.51045 0.23243 0.50554 0.20738 0.50738 0.23523 0.51063 0.23144 0.51111 0.23031 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 32 33 Cl Cl P O O O O C 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 -0.045366 -0.058693 1.387801 -0.533763 -0.490295 -0.551869 -0.587952 -0.221426 -0.367508 -0.674987 -0.185844 0.374232 -0.313285 -0.354143 -0.562809 -0.185374 -0.181293 -0.112601 0.226868 0.228584 0.222338 0.217039 0.213734 0.230278 0.215693 0.251750 0.240586 0.300210 0.257120 0.287080 0.257387 0.257927 0.258581 0.00000 1.98247924e+00 1.37448659e-02 1.36124835e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0390 0.0349 3.4599 6.1126 -126.3702 -121.3630 -128.0239 -0.3134 5.2311 5.7640 -1.1178 3.8894 -2.7715 -0.3134 5.2311 5.7640 210.7515 17.9105 -4.2021 81.2177 -19.5627 0.8258 8.6150 -20.0188 5.6110 18.1088 -7359.7167 -2736.0213 -984.1386 -457.7447 -53.2031 -185.4706 -268.4902 18.2702 -302.2490 -1746.8730 -1316.5974 -625.1758 -115.9265 48.8285 -43.6267 0 -1989.2531904 4.97E-9 3.352E-5 -0.8310903,2.8916613,-2.0605709,-0.2330185,3.8891742,4.2853766 C01 [X(C11H15Cl2O4P1)] 1.9824792 0.0137449 1.3612484 @ 0.000035772 0.000011456 -0.000006189 0.000027146 0.000018482 -0.000002893 0.000133785 0.000042868 -0.000074371 -0.000025334 0.000033090 -0.000123419 0.000012851 -0.000003884 -0.000051845 -0.000092766 -0.000047895 0.000136402 -0.000003857 0.000008360 0.000037482 -0.000028841 -0.000022895 0.000042435 0.000003026 -0.000018318 0.000013113 -0.000000679 -0.000001774 -0.000004657 0.000004094 0.000042221 0.000090239 0.000014713 -0.000032061 -0.000060079 0.000032998 -0.000002256 -0.000007200 -0.000025754 -0.000002749 0.000013324 -0.000060987 -0.000039155 -0.000022697 -0.000009313 -0.000001833 0.000021730 0.000009047 0.000015014 0.000014238 -0.000051124 -0.000007956 -0.000015877 0.000005511 0.000009332 -0.000000974 -0.000004164 -0.000006406 -0.000007368 0.000001103 -0.000005574 -0.000003278 0.000003132 -0.000000107 0.000000143 -0.000004896 -0.000007628 -0.000003264 -0.000005138 -0.000007108 0.000002263 -0.000002401 -0.000002522 0.000000105 0.000006370 -0.000007192 0.000004851 0.000004730 -0.000011181 -0.000009157 -0.000016284 0.000015928 0.000004526 0.000006406 0.000009744 -0.000001328 0.000019003 0.000010355 0.000010155 0.000013002 0.000003485 0.000004077 -0.000002008 0.000004856 -0.000004286 0.000000858 0.000003302 0.000003798 297.99506099999985 AuxInfo=1/0/N:10,9,16,17,13,14,15,8,11,18,12,1,2,7,4,5,6,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,18.4/rA:33ClClP4OOOO1CCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s9;s5;s6;s12;s12;s1s11;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000165602 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H15Cl2O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.99506099999985 0 1 AuxInfo=1/0/N:10,9,16,17,13,14,15,8,11,18,12,1,2,7,4,5,6,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,18.4/rA:33ClClP4OOOO1CCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s9;s5;s6;s12;s12;s1s11;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32394.inp" -scrdir="/scratch/" chk=000165602-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 000165602 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 35 35 31 16 16 16 16 12 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 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 3 3 1 0 0 0 0 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 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 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| 0.000246 0.000059 0.136173 0.029771 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.270074e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1712.4502838893 234 528 234 81 81 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 33 33 33 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 0 0 297.99506099999985 AuxInfo=1/0/N:10,9,16,17,13,14,15,8,11,18,12,1,2,7,4,5,6,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,18.4/rA:33ClClP4OOOO1CCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s9;s5;s6;s12;s12;s1s11;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.957612 0.000000 4.494823 7.246973 0.000000 5.407068 8.594810 1.713738 0.000000 3.278688 7.734732 1.710934 2.635483 0.000000 4.250526 6.034077 1.750931 2.612134 2.767052 0.000000 5.539287 7.253802 1.581563 2.847116 2.757934 2.836768 0.000000 6.750250 8.991596 2.773061 1.498281 4.068765 3.266600 3.437939 0.000000 7.631204 10.430532 4.044842 2.421587 5.000452 4.596942 4.779119 1.528576 0.000000 9.044257 11.150961 5.297514 3.818569 6.445914 5.658818 5.811400 2.537624 1.545918 0.000000 2.815886 8.343745 2.777941 3.013318 1.486361 3.301134 4.127070 4.474653 5.093705 6.599252 0.000000 4.299048 4.611250 2.814682 3.999128 3.613011 1.426832 3.396576 4.549259 5.947576 6.891427 4.244094 0.000000 5.086943 4.113487 3.286036 4.720160 4.183969 2.496706 3.180000 5.162897 6.662300 7.516449 5.151877 1.413475 0.000000 4.202515 4.107241 4.000334 4.964620 4.494895 2.398374 4.780093 5.510419 6.779907 7.689366 4.748055 1.411121 2.464580 0.000000 1.882616 8.441233 3.990808 4.508527 2.417558 4.356797 5.141286 5.976105 6.600146 8.110755 1.516732 4.948548 5.768441 5.225873 0.000000 5.690575 2.795689 4.677213 6.118284 5.405616 3.765433 4.486797 6.521605 8.020481 8.804254 6.302347 2.434161 1.413110 2.834060 6.704071 0.000000 4.929487 2.793737 5.206189 6.308990 5.655812 3.703155 5.734052 6.797166 8.115411 8.947216 5.983783 2.437493 2.844009 1.411189 6.253350 2.461297 0.000000 5.609629 1.824661 5.457408 6.773760 6.018603 4.210005 5.592121 7.208834 8.640927 9.426683 6.641052 2.786590 2.435073 2.428839 6.902872 1.407635 1.408779 0.000000 7.289726 9.039486 2.933968 2.132857 4.389603 3.670899 3.044953 1.106827 2.193340 2.826171 5.093050 4.785472 5.098407 5.918158 6.547379 6.439923 7.102999 7.304859 0.000000 6.752459 8.377721 3.067377 2.125435 4.465540 2.929204 3.822520 1.106371 2.193945 2.817966 4.788323 4.091326 4.811097 4.895250 6.246040 6.080346 6.143220 6.630343 1.808658 0.000000 7.795199 11.044898 4.216144 2.633163 4.957259 5.130030 4.815671 2.157193 1.105375 2.190983 5.097579 6.502883 7.128187 7.432278 6.556754 8.524864 8.778548 9.239638 2.516897 3.093632 0.000000 7.293449 10.518143 4.302818 2.619698 5.014010 4.632992 5.330261 2.156765 1.105836 2.189069 4.786158 6.015996 6.927387 6.657013 6.248676 8.259962 8.032367 8.723469 3.092930 2.522760 1.779738 0.000000 9.128511 10.741918 5.530531 4.164850 6.778497 5.548128 6.115992 2.811386 2.205082 1.105832 6.887303 6.677973 7.358539 7.340302 8.386907 8.562333 8.540637 9.072390 3.204300 2.639867 3.117164 2.554064 0.000000 9.740964 12.190287 6.194645 4.610235 7.186768 6.605883 6.767424 3.496903 2.191725 1.104066 7.197459 7.883864 8.566116 8.628338 8.682591 9.865917 9.915029 10.455897 3.833248 3.827235 2.531501 2.529707 1.784672 0.000000 9.538167 11.261700 5.464673 4.174839 6.738426 5.972739 5.672365 2.812345 2.204946 1.105762 7.110318 7.123063 7.549979 8.054523 8.622168 8.820503 9.250320 9.573219 2.649991 3.192503 2.556728 3.115844 1.788213 1.784214 0.000000 2.917858 7.948795 2.858465 2.906562 2.145487 2.810839 4.385903 4.202516 4.837912 6.262569 1.104760 3.794701 4.928007 4.091919 2.182567 6.050019 5.397245 6.228148 4.973597 4.283963 5.070490 4.396434 6.388621 6.881851 6.873990 0.000000 3.794085 9.397735 3.235946 2.960300 2.104717 4.035466 4.520752 4.381341 4.691566 6.232031 1.106814 5.150162 6.034242 5.722342 2.161029 7.260302 7.008924 7.666261 5.030237 4.879859 4.520979 4.342113 6.654560 6.696516 6.775223 1.803596 0.000000 5.545325 4.977400 2.965673 4.448615 4.024418 2.762853 2.374426 4.836212 6.352912 7.188101 5.217785 2.185159 1.094384 3.455350 5.939772 2.181742 3.938379 3.431206 4.565700 4.668139 6.703779 6.771677 7.152391 8.246705 7.089018 5.164219 5.979659 0.000000 4.020010 4.978279 4.223471 4.876825 4.561133 2.585573 5.289612 5.453998 6.551032 7.487857 4.472466 2.170402 3.447071 1.093235 4.959886 3.927097 2.184689 3.429127 6.049413 4.803413 7.245274 6.256206 7.104164 8.344037 7.994187 3.634416 5.392706 4.347406 0.000000 2.428679 8.789965 4.256695 4.928557 2.553945 4.928306 5.133103 6.424416 7.071788 8.599655 2.174028 5.454923 6.050114 5.892792 1.099413 6.964063 6.837953 7.304885 6.851237 6.819981 6.887488 6.844897 8.974849 9.175315 9.009801 3.090553 2.603041 6.078579 5.785447 0.000000 2.429140 9.233481 4.887973 5.128342 3.383022 5.155117 6.134771 6.557622 6.984372 8.491556 2.168113 5.804029 6.737954 5.918341 1.101216 7.650288 6.949283 7.729881 7.237899 6.815788 6.931440 6.483672 8.763366 8.955183 9.103400 2.603984 2.453075 6.965912 5.481721 1.812507 0.000000 6.508029 2.926227 5.339576 6.838105 6.087325 4.666176 4.843578 7.185824 8.708931 9.437273 7.120132 3.429646 2.177895 3.927678 7.488370 1.093655 3.449419 2.177457 6.955586 6.810713 9.156731 9.048507 9.233194 10.518358 9.340864 6.971965 8.048920 2.515542 5.020736 7.625186 8.480492 0.000000 5.295330 2.923760 6.142882 7.136985 6.474565 4.576647 6.780261 7.623659 8.862899 9.672390 6.614603 3.433296 3.937413 2.179939 6.761665 3.449549 1.093441 2.179102 8.015442 6.910074 9.570495 8.678774 9.198459 10.600046 10.049185 5.948448 7.643118 5.031792 2.527741 7.417927 7.334570 4.348560 0.000000 C11H15Cl2O4P 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 0 0 297.99506099999985 AuxInfo=1/0/N:10,9,16,17,13,14,15,8,11,18,12,1,2,7,4,5,6,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,18.4/rA:33ClClP4OOOO1CCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s9;s5;s6;s12;s12;s1s11;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3558725 0.1605426 0.1244187 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= 11325 NPrTT= 55035 LenC2= 9431 LenP2D= 28281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.49D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1988.72946576184 -1988.42871136045 0.300754401391 -1988.80071583012 -0.372004469673 -1988.16746399646 0.633251833669 -1989.23666691761 -1.069202921154 -1989.24506892728 -0.008402009670 -1989.25267510294 -0.007606175665 -1989.25310128980 -0.000426186853 -1989.25317404468 -0.000072754886 -1989.25318157107 -0.000007526386 -1989.25318427972 -0.000002708653 -1989.25318115542 0.000003124303 -1989.25318502359 -0.000003868172 -1989.25318495618 0.000000067413 -1989.25318504710 -0.000000090923 -1989.25318504911 -0.000000002012 -1989.25318504931 -0.000000000196 -1989.25318504928 0.000000000033 -1989.25318504931 -0.000000000030 -1989.25318505 19 1.982055702032e+03 -8.123285767890e+03 2.439526596919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500027. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.59D+02 9.96D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 8.25D+01 1.78D+00. 99 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 7.68D-01 1.72D-01. 99 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 8.00D-04 4.38D-03. 76 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.60D-07 3.01D-05. 10 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.89D-11 5.03D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 3.99D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 485 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.159 -7.760 140.815 -2.002 -13.197 141.224 389.267 -28.125 211.880 -5.043 -46.236 295.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2198.600S 2017-09-10T23:03:02.000+02:00 -100.70199 -100.69405 -76.53850 -18.82019 -18.81527 -18.81254 -18.76875 -9.98644 -9.98494 -9.97204 -9.97060 -9.96894 -9.92757 -9.92646 -9.92475 -9.92141 -9.91332 -9.90154 -9.18100 -9.17266 -7.00679 -6.99866 -6.99300 -6.99271 -6.98480 -6.98435 -6.50694 -4.72354 -4.72305 -4.72277 -1.00732 -0.96293 -0.95106 -0.90310 -0.81191 -0.78256 -0.76287 -0.72969 -0.69842 -0.69611 -0.67430 -0.63958 -0.59448 -0.57920 -0.56995 -0.55003 -0.53436 -0.50469 -0.48454 -0.45283 -0.44891 -0.44722 -0.43476 -0.42511 -0.41212 -0.41099 -0.39888 -0.39617 -0.38995 -0.38281 -0.37644 -0.35862 -0.35166 -0.34653 -0.34306 -0.33745 -0.33230 -0.31981 -0.31701 -0.31086 -0.30674 -0.28435 -0.27706 -0.27108 -0.26846 -0.26700 -0.26024 -0.25712 -0.25484 -0.24393 -0.21295 -0.08145 -0.05521 -0.04434 -0.03674 -0.01416 -0.00274 0.00171 0.03965 0.05995 0.07200 0.08526 0.09131 0.09623 0.10010 0.10697 0.10837 0.11926 0.13417 0.14091 0.14512 0.14580 0.15219 0.15991 0.16423 0.16924 0.17083 0.17685 0.17942 0.19845 0.20458 0.21097 0.21874 0.22273 0.24781 0.25172 0.25962 0.26382 0.26724 0.27712 0.28148 0.29016 0.29231 0.29745 0.30941 0.31628 0.32127 0.32269 0.33309 0.34183 0.34335 0.34993 0.35465 0.37510 0.37964 0.39140 0.39466 0.40353 0.40954 0.41273 0.42494 0.43600 0.44529 0.45321 0.45982 0.47010 0.50444 0.53038 0.53406 0.57489 0.60064 0.60567 0.60996 0.62271 0.63772 0.64730 0.66800 0.68022 0.68720 0.69122 0.70974 0.71718 0.73561 0.74851 0.76882 0.78180 0.80514 0.82440 0.83305 0.85580 0.85892 0.86358 0.87327 0.89274 0.92420 0.92843 0.94644 0.95516 0.96732 0.97901 0.98752 1.01010 1.02815 1.03956 1.05867 1.07160 1.07507 1.07895 1.08217 1.09605 1.09826 1.12230 1.14491 1.17289 1.18882 1.21262 1.25690 1.29044 1.33609 1.43425 1.53309 1.55797 1.64899 1.78423 4.64145 4.67479 4.72485 5.87577 5.89787 5.90670 5.91077 5.91630 5.92475 6.23947 8.64578 8.79855 22.24211 22.43796 22.46565 22.49081 22.55681 22.56988 22.57717 22.60449 22.62804 22.67048 22.75623 41.42506 41.47217 41.49037 41.55618 166.59931 217.51726 217.69914 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 32 33 Cl Cl P O O O O C 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 -0.045419 -0.058707 1.387809 -0.533720 -0.490320 -0.551696 -0.587934 -0.221438 -0.367644 -0.674916 -0.185819 0.373544 -0.313018 -0.353922 -0.562666 -0.185381 -0.181328 -0.112529 0.226873 0.228588 0.222368 0.217062 0.213727 0.230279 0.215694 0.251742 0.240602 0.300132 0.257092 0.287041 0.257358 0.257952 0.258596 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl P O O O O C C C C C C C C C C C -0.045419 -0.058707 1.387809 -0.533720 -0.490320 -0.551696 -0.587934 0.234023 0.071785 -0.015216 0.306525 0.373544 -0.012887 -0.096830 -0.018266 0.072571 0.077268 -0.112529 0.00000 -1.99546273e+00 1.71043600e-01 -1.33131241e+00 2.45158738e+02 -7.75992670e+00 1.40815219e+02 -2.00243656e+00 -1.31966979e+01 1.41223795e+02 -4.9261 -3.1757 -0.0018 -0.0018 0.0006 7.3425 14.4170 16.7460 21.3877 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 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|A|A|A|A|A|A 14.0822 16.4898 21.2318 31.0700 35.7789 44.7039 64.6006 86.2323 95.7727 119.0666 133.6516 143.6181 194.6824 211.8970 223.6435 227.5557 245.7878 263.7013 293.6733 314.3956 339.4778 366.4144 379.1379 396.2284 414.1161 456.5261 473.8214 498.0776 556.2993 607.8490 623.3078 648.1912 696.4548 699.4116 727.6424 764.5870 815.6362 828.6915 833.4596 863.9779 886.8788 894.7096 941.6666 945.9640 949.3018 962.9578 979.5539 995.0984 1048.2480 1062.0182 1071.2831 1080.8695 1105.3636 1130.9426 1139.1658 1164.4009 1170.2478 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