Gaussian 09 GINC-KIMIK2023 CBGUSER 000083529 EM64L-G09RevD.01 15-Jun-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 159.5487 0 1 AuxInfo=1/0/N:8,6,7,4,5,10,11,3,9,1,2/E:(2,3)(4,5)/CRV:9.3,11.1/rA:26ClO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s2s3;s9;s1s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15629.inp" -scrdir="/scratch/" chk=000083529.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 000083529 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 35 16 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 15.9949146 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 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 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 9 4 5 9 12 6 13 14 7 15 16 8 17 18 8 19 20 21 22 10 11 23 24 25 26 1.7813 1.23 1.5302 1.5303 1.4998 1.0977 1.5263 1.0981 1.0966 1.5264 1.0969 1.098 1.5257 1.0959 1.097 1.5257 1.097 1.0959 1.0959 1.097 1.5203 1.5216 1.0958 1.0962 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 9 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 2 2 3 9 9 9 11 11 23 1 1 1 10 10 25 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 10 10 10 10 10 10 11 11 11 11 11 11 5 9 12 9 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 3 10 10 11 23 24 23 24 24 10 25 26 25 26 26 111.4662 109.9316 109.3506 109.929 107.865 108.2169 111.6911 109.9552 110.2478 109.3218 109.2537 106.2159 111.6924 110.0571 110.564 109.5575 108.4466 106.3673 111.651 109.6558 109.3925 109.6574 109.4353 106.9319 111.6586 109.3869 109.6685 109.4292 109.6699 106.9095 111.574 109.6706 109.4299 109.6673 109.4274 106.9593 120.9524 122.9507 116.0828 113.8898 107.7171 107.6383 109.6348 109.5157 108.2823 111.2989 107.6222 107.7916 111.0101 110.9973 107.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 5 5 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 2 2 2 3 3 3 9 9 9 23 23 23 24 24 24 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 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 2 10 2 10 2 10 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 11 23 24 11 23 24 1 25 26 1 25 26 1 25 26 54.0246 -67.5263 175.6917 176.1781 54.6272 -62.1548 -65.1501 173.2989 56.5169 -54.0092 -175.931 66.8512 -176.1643 61.9139 -55.3038 66.0456 -55.8762 -173.094 -90.1992 88.472 32.8622 -148.4666 150.4339 -30.8949 -54.3733 -176.1162 66.9097 67.5432 -54.1998 -171.1739 -176.6126 61.6444 -55.3296 54.3446 -66.9317 176.1172 176.5537 55.2773 -61.6737 -67.7411 170.9825 54.0314 54.5391 176.2536 -66.709 176.2812 -62.0043 55.0331 -66.719 54.9954 172.0329 -54.5271 -176.2435 66.7225 66.7247 -54.9916 -172.0257 -176.2989 61.9847 -55.0494 -1.6884 120.1354 -123.3042 179.6696 -58.5065 58.0538 178.6344 58.7794 -61.3051 57.8771 -61.9778 177.9377 -60.7961 179.3489 59.2644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5050 NPrTT= 24585 LenC2= 4682 LenP2D= 15981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.64D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00273 0.00479 0.00588 0.00599 0.00664 0.01936 0.02005 0.02542 0.03754 0.03782 0.03987 0.04063 0.04294 0.04310 0.04840 0.04900 0.04945 0.05320 0.05453 0.05551 0.05668 0.05798 0.06068 0.06561 0.08035 0.08101 0.08169 0.08196 0.08224 0.08428 0.08582 0.09506 0.12064 0.12118 0.12961 0.13999 0.15471 0.15939 0.16005 0.17313 0.19087 0.21110 0.22189 0.22763 0.25040 0.25577 0.28012 0.28026 0.28451 0.29497 0.29679 0.30190 0.30348 0.31331 0.33658 0.33883 0.33903 0.33932 0.34009 0.34023 0.34033 0.34037 0.34067 0.34112 0.34143 0.34150 0.34166 0.34299 0.34477 0.37193 0.90167 RFO step: Lambda=-1.37566156D-08. 1 2 3 0.00112779 0.00000109 0.00000000 0.00000046 0.00000005 0.00000005 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 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 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 3.57414 2.38586 2.95704 2.93179 2.89111 2.09869 2.92215 2.09396 2.09412 2.92147 2.09271 2.09155 2.92314 2.09244 2.09712 2.92303 2.09779 2.09206 2.09187 2.09664 2.89637 2.88575 2.09409 2.09587 2.07621 2.07515 1.92584 1.89667 1.87860 1.95366 1.90964 1.89769 1.93928 1.88959 1.92481 1.91536 1.92194 1.87133 1.94558 1.91620 1.89070 1.92234 1.92503 1.86189 1.94460 1.91042 1.90940 1.92566 1.90799 1.86396 1.94789 1.91079 1.91257 1.90547 1.92337 1.86170 1.93827 1.92213 1.90546 1.92456 1.90604 1.86580 2.12827 2.11733 2.03732 1.96525 1.90387 1.88824 1.93445 1.92585 1.84148 1.91066 1.84835 1.85056 1.96549 1.96350 1.91810 0.97268 -1.13184 3.10894 3.12087 1.01636 -1.02606 -1.11004 3.06863 1.02621 -0.96855 -3.10362 1.15259 -3.08316 1.06496 -0.96202 1.09525 -1.03982 -3.06680 -1.41608 1.70076 0.71529 -2.45105 2.82701 -0.33933 -0.97811 -3.11274 1.13359 1.11112 -1.02351 -3.06036 -3.11603 1.03253 -1.00433 0.97136 -1.14025 3.10678 3.10289 0.99128 -1.04488 -1.12972 3.04186 1.00570 0.96794 3.10498 -1.13469 3.09376 -1.05238 0.99114 -1.14458 0.99246 3.03598 -0.96207 -3.09770 1.14021 1.15264 -0.98300 -3.02827 -3.09127 1.05628 -0.98899 0.10313 2.25833 -2.02997 -3.01388 -0.85868 1.13621 -3.12768 1.10432 -1.07497 1.01741 -1.03378 3.07012 -1.01595 -3.06714 1.03676 0.00005 -0.00004 -0.00001 0.00001 -0.00002 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 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00022 -0.00001 -0.00003 0.00003 -0.00019 -0.00002 -0.00006 -0.00002 -0.00002 -0.00005 0.00000 -0.00001 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00009 0.00000 0.00001 -0.00007 -0.00004 -0.00001 -0.00002 0.00017 0.00002 -0.00009 -0.00020 0.00012 0.00005 -0.00001 -0.00005 0.00007 -0.00002 -0.00004 0.00005 0.00000 0.00007 -0.00001 -0.00007 -0.00005 0.00005 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00006 -0.00005 0.00011 0.00010 -0.00016 0.00026 -0.00023 0.00002 0.00002 -0.00012 -0.00003 -0.00016 0.00008 0.00017 0.00005 -0.00013 -0.00024 -0.00015 -0.00014 -0.00025 -0.00016 0.00011 0.00000 0.00009 0.00006 0.00004 0.00006 -0.00009 -0.00011 -0.00010 -0.00004 -0.00007 -0.00005 0.00139 0.00130 0.00144 0.00135 0.00121 0.00112 0.00009 0.00006 0.00009 0.00015 0.00013 0.00015 0.00013 0.00011 0.00013 0.00002 0.00001 0.00001 0.00005 0.00004 0.00004 -0.00006 -0.00006 -0.00007 -0.00004 -0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00005 -0.00004 -0.00005 0.00000 0.00000 0.00001 0.00003 0.00003 0.00004 0.00001 0.00000 0.00001 -0.00176 -0.00210 -0.00203 -0.00167 -0.00201 -0.00194 -0.00097 -0.00090 -0.00115 -0.00066 -0.00059 -0.00084 -0.00056 -0.00049 -0.00074 0.00008 -0.00002 -0.00005 0.00007 0.00006 0.00002 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00000 0.00002 0.00002 0.00001 0.00006 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 0.00004 -0.00005 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00004 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00007 -0.00003 -0.00001 0.00002 0.00006 0.00003 -0.00001 0.00002 -0.00004 -0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00006 -0.00004 -0.00007 -0.00008 -0.00006 -0.00003 -0.00003 -0.00007 -0.00003 -0.00004 -0.00007 0.00004 0.00004 0.00000 0.00002 0.00005 0.00003 0.00007 -0.00001 0.00002 0.00008 0.00012 0.00014 0.00010 0.00013 0.00015 0.00007 0.00011 0.00013 -0.00003 -0.00006 -0.00006 -0.00003 -0.00005 -0.00005 -0.00001 -0.00004 -0.00004 -0.00010 -0.00010 -0.00012 -0.00014 -0.00014 -0.00016 -0.00016 -0.00016 -0.00018 0.00007 0.00007 0.00009 0.00008 0.00008 0.00011 0.00011 0.00012 0.00014 -0.00006 -0.00011 -0.00009 -0.00009 -0.00014 -0.00012 -0.00037 -0.00038 -0.00040 -0.00029 -0.00030 -0.00033 -0.00038 -0.00039 -0.00042 0.00030 -0.00002 -0.00009 0.00010 -0.00013 0.00000 -0.00006 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00004 -0.00006 -0.00003 0.00001 0.00001 0.00019 0.00006 -0.00014 -0.00019 0.00007 0.00006 -0.00001 -0.00005 0.00007 -0.00002 -0.00006 0.00003 0.00001 0.00008 0.00000 -0.00010 -0.00003 0.00008 -0.00003 0.00002 -0.00004 -0.00001 -0.00003 -0.00002 0.00004 -0.00003 0.00002 0.00000 0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00005 0.00008 0.00003 -0.00019 0.00024 -0.00021 0.00008 0.00005 -0.00013 -0.00001 -0.00020 0.00006 0.00019 0.00006 -0.00014 -0.00027 -0.00016 -0.00018 -0.00031 -0.00020 0.00004 -0.00009 0.00003 0.00004 0.00001 -0.00001 -0.00012 -0.00015 -0.00017 0.00000 -0.00003 -0.00005 0.00141 0.00136 0.00147 0.00141 0.00120 0.00114 0.00017 0.00018 0.00022 0.00025 0.00026 0.00030 0.00020 0.00021 0.00026 -0.00001 -0.00004 -0.00005 0.00002 -0.00001 -0.00002 -0.00007 -0.00010 -0.00011 -0.00014 -0.00013 -0.00016 -0.00014 -0.00013 -0.00016 -0.00020 -0.00020 -0.00023 0.00007 0.00007 0.00010 0.00011 0.00011 0.00015 0.00012 0.00012 0.00015 -0.00182 -0.00221 -0.00211 -0.00176 -0.00215 -0.00206 -0.00133 -0.00127 -0.00155 -0.00095 -0.00089 -0.00117 -0.00094 -0.00088 -0.00116 3.57444 2.38584 2.95695 2.93189 2.89098 2.09869 2.92209 2.09395 2.09413 2.92144 2.09273 2.09155 2.92312 2.09244 2.09712 2.92303 2.09778 2.09206 2.09187 2.09663 2.89634 2.88576 2.09412 2.09580 2.07618 2.07515 1.92585 1.89686 1.87866 1.95352 1.90945 1.89776 1.93934 1.88958 1.92476 1.91543 1.92192 1.87126 1.94561 1.91620 1.89078 1.92234 1.92493 1.86186 1.94468 1.91040 1.90941 1.92562 1.90799 1.86393 1.94787 1.91083 1.91254 1.90549 1.92337 1.86170 1.93831 1.92211 1.90547 1.92455 1.90604 1.86579 2.12824 2.11728 2.03739 1.96528 1.90368 1.88848 1.93424 1.92594 1.84153 1.91053 1.84835 1.85036 1.96555 1.96369 1.91816 0.97254 -1.13210 3.10878 3.12069 1.01605 -1.02625 -1.11000 3.06854 1.02624 -0.96851 -3.10361 1.15258 -3.08328 1.06481 -0.96218 1.09525 -1.03985 -3.06684 -1.41467 1.70212 0.71676 -2.44964 2.82821 -0.33819 -0.97794 -3.11256 1.13382 1.11137 -1.02325 -3.06006 -3.11583 1.03274 -1.00407 0.97135 -1.14029 3.10673 3.10291 0.99127 -1.04489 -1.12979 3.04175 1.00559 0.96780 3.10485 -1.13485 3.09363 -1.05252 0.99098 -1.14478 0.99226 3.03575 -0.96200 -3.09763 1.14031 1.15275 -0.98288 -3.02812 -3.09115 1.05640 -0.98884 0.10132 2.25613 -2.03208 -3.01564 -0.86083 1.13415 -3.12901 1.10304 -1.07652 1.01646 -1.03467 3.06895 -1.01689 -3.06802 1.03560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000006 0.005310 0.001128 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.249851e-08 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 9 4 5 9 12 6 13 14 7 15 16 8 17 18 8 19 20 21 22 10 11 23 24 25 26 1.8914 1.2625 1.5648 1.5514 1.5299 1.1106 1.5463 1.1081 1.1082 1.546 1.1074 1.1068 1.5469 1.1073 1.1097 1.5468 1.1101 1.1071 1.107 1.1095 1.5327 1.5271 1.1081 1.1091 1.0987 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 9 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 2 2 3 9 9 9 11 11 23 1 1 1 10 10 25 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 10 10 10 10 10 10 11 11 11 11 11 11 5 9 12 9 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 3 10 10 11 23 24 23 24 24 10 25 26 25 26 26 110.3425 108.6714 107.6361 111.9363 109.4143 108.7295 111.1126 108.2656 110.2836 109.7418 110.119 107.2192 111.4734 109.79 108.3291 110.1418 110.2959 106.6786 111.4174 109.4591 109.4003 110.3321 109.32 106.7973 111.6061 109.4802 109.5821 109.1755 110.2008 106.6678 111.0546 110.13 109.1746 110.269 109.2082 106.9027 121.9408 121.3139 116.7297 112.6008 109.0838 108.1881 110.8359 110.3434 105.5091 109.4729 105.9029 106.0294 112.6144 112.5 109.8988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 5 5 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 2 2 2 3 3 3 9 9 9 23 23 23 24 24 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 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 2 10 2 10 2 10 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 11 23 24 11 23 24 1 25 26 1 25 26 1 25 55.7304 -64.8494 178.1289 178.8129 58.233 -58.7887 -63.6007 175.8194 58.7977 -55.4938 -177.8242 66.0385 -176.6518 61.0178 -55.1194 62.753 -59.5774 -175.7146 -81.1356 97.4464 40.9832 -140.4348 161.9756 -19.4423 -56.0416 -178.3469 64.95 63.6627 -58.6426 -175.3457 -178.5353 59.1594 -57.5437 55.655 -65.3312 178.0054 177.7826 56.7964 -59.8669 -64.7283 174.2855 57.6221 55.4589 177.9022 -65.0127 177.2597 -60.297 56.7881 -65.5796 56.8637 173.9489 -55.1223 -177.4851 65.3293 66.0412 -56.3216 -173.5071 -177.1168 60.5204 -56.6652 5.9091 129.393 -116.3085 -172.6824 -49.1985 65.0999 -179.2029 63.2726 -61.5914 58.2933 -59.2312 175.9048 -58.2096 -175.7341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 159.5487 AuxInfo=1/0/N:8,6,7,4,5,10,11,3,9,1,2/E:(2,3)(4,5)/CRV:9.3,11.1/rA:26ClO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s2s3;s9;s1s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.593164 0.000000 5.291363 2.379101 0.000000 5.883181 3.199517 1.530190 0.000000 6.495274 2.770751 1.530281 2.529245 0.000000 7.253224 4.537390 2.529349 1.526325 2.951622 0.000000 7.756972 4.246620 2.529477 2.951555 1.526362 2.523342 0.000000 8.168325 4.750325 2.954900 2.525012 2.525178 1.525673 1.525700 0.000000 4.129446 1.230014 1.499838 2.481077 2.481112 3.844385 3.844460 4.319152 0.000000 2.730848 2.420473 2.562442 3.326402 3.810334 4.688147 5.042381 5.467091 1.520347 0.000000 1.781307 2.828714 3.913602 4.629143 4.969927 6.079724 6.342545 6.803078 2.549629 1.521638 0.000000 5.195680 3.200294 1.097691 2.158593 2.139466 2.809177 2.794738 3.356146 2.117496 2.610673 4.087163 0.000000 6.161970 2.994545 2.166596 1.098072 2.836495 2.155116 3.386392 2.824355 2.684524 3.713876 4.769724 3.067267 0.000000 5.355205 3.626129 2.169183 1.096566 3.479659 2.153125 3.939077 3.466974 2.748194 3.083731 4.359873 2.474630 1.755202 0.000000 6.444493 2.958791 2.167124 3.478561 1.096939 3.940233 2.157319 3.469931 2.743572 3.919356 4.953080 2.444895 3.837853 4.310119 0.000000 6.802974 2.512730 2.174334 2.839712 1.097992 3.382187 2.143820 2.813374 2.699257 4.195774 5.139303 3.058682 2.708034 3.844810 1.757175 0.000000 7.833958 5.248149 3.474004 2.157742 3.938255 1.095868 3.468276 2.157189 4.631185 5.403651 6.723626 3.810793 2.446927 2.492766 4.972660 4.189609 0.000000 7.260344 5.094018 2.823278 2.155215 3.374998 1.096986 2.816691 2.155189 4.202132 4.792224 6.274667 2.659727 3.056722 2.448658 4.184337 4.065218 1.761966 0.000000 7.791474 4.821844 2.823486 3.375065 2.155156 2.816645 1.096962 2.155117 4.202308 5.158493 6.544007 2.643707 4.068892 4.182946 2.453137 3.048414 3.814385 2.667203 0.000000 8.615713 4.816775 3.474250 3.938303 2.157949 3.468397 1.095885 2.157385 4.631410 5.921313 7.124645 3.792674 4.194376 4.971732 2.497923 2.432410 4.291297 3.814462 1.761705 0.000000 9.119445 5.834922 3.941689 3.469747 3.469849 2.157346 2.157328 1.095852 5.361693 6.437769 7.821140 4.161172 3.820111 4.288250 4.291999 3.807586 2.500427 2.452732 2.452576 2.500468 0.000000 8.479304 4.683563 3.377192 2.818319 2.818580 2.155108 2.155099 1.096969 4.513497 5.801815 6.998989 4.042906 2.675431 3.812970 3.815412 2.663408 2.452678 3.057403 3.057318 2.452966 1.762251 0.000000 2.904092 3.098612 2.784154 3.048137 4.243575 4.378434 5.279053 5.420671 2.127482 1.095789 2.153301 2.784525 3.489831 2.465343 4.571924 4.649234 4.934391 4.434537 5.372137 6.256225 6.339357 5.781056 0.000000 2.928183 3.114329 2.779688 3.790504 3.912458 4.940129 5.034283 5.652783 2.126784 1.096237 2.152117 2.411990 4.395460 3.594204 3.806443 4.521071 5.769333 4.829674 4.931502 5.906116 6.537593 6.153390 1.776555 0.000000 2.356203 2.780892 4.224751 4.678913 5.253079 6.195389 6.638733 6.932043 2.811365 2.169741 1.094574 4.626605 4.580045 4.401629 5.388746 5.219456 6.709512 6.547888 6.992191 7.395666 7.985494 6.972075 2.515391 3.069670 0.000000 2.358513 2.833542 4.234633 5.201445 5.011301 6.611220 6.463139 7.129171 2.830389 2.169560 1.094546 4.417075 5.316519 5.120391 4.780713 5.133954 7.350856 6.823264 6.671747 7.123464 8.156038 7.302312 3.070025 2.496244 1.770623 0.000000 2.4974363 0.3488965 0.3283926 -9.90784 -9.90145 -9.89262 -9.88719 -9.88712 -9.88679 -9.16967 -6.99511 -6.98151 -6.98135 -0.97704 -0.79809 -0.77164 -0.71312 -0.68358 -0.67992 -0.59612 -0.55907 -0.55280 -0.50310 -0.48051 -0.44807 -0.44356 -0.42758 -0.40140 -0.40048 -0.38658 -0.37842 -0.37328 -0.35141 -0.34281 -0.33991 -0.33681 -0.31717 -0.30893 -0.30189 -0.27736 -0.27405 -0.26553 -0.25648 -0.25109 -0.20375 -0.06407 0.01298 0.07449 0.07892 0.09025 0.10037 0.10933 0.11362 0.12510 0.13962 0.14532 0.15613 0.16689 0.16986 0.17695 0.18365 0.19059 0.19448 0.20208 0.20894 0.20987 0.21285 0.21665 0.22383 0.23318 0.24528 0.26158 0.26856 0.28049 0.28812 0.30542 0.31572 0.31795 0.33269 0.34974 0.35752 0.36779 0.37081 0.37838 0.39915 0.42613 0.44699 0.45074 0.46824 0.48609 0.50173 0.50362 0.52224 0.52727 0.55149 0.57139 0.60009 0.63458 0.68305 0.70549 0.71061 0.72507 0.77199 0.77845 0.81322 0.85761 0.87356 0.89533 0.92855 0.94481 0.94719 0.96927 0.98852 1.00962 1.06222 1.06471 1.07401 1.10599 1.11434 1.11931 1.15443 1.18759 1.19184 1.21520 1.22869 1.23630 1.34335 1.39761 1.44657 1.45840 1.69358 5.90404 5.90823 5.92081 8.71945 22.41285 22.52048 22.54425 22.60124 22.62530 22.65580 22.68514 22.68705 22.69921 41.54432 217.60812 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 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0.35231 -0.74684 -0.01120 1.86909 0.17707 1.40158 0.17715 0.69298 -0.23700 0.43098 0.15607 -0.51526 -0.26023 0.46208 -0.01057 -0.40103 0.18048 0.16839 0.20368 0.00701 0.08721 -0.03489 -0.03572 -0.08991 -0.12242 -0.04044 0.04688 0.05778 -0.00109 0.01969 -0.01268 0.00850 -0.00584 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22407 0.97368 1.01190 1.08118 0.91839 1.79144 1.79707 1.80029 0.22824 0.22788 0.22770 0.77959 0.85022 0.89036 0.73058 0.83656 0.90736 1.13248 0.85919 0.97490 0.85153 1.35189 1.02911 1.01092 0.43469 0.26505 0.27381 1.17423 0.81402 0.72642 0.56963 0.87914 0.88922 0.90295 0.00734 0.02687 0.11945 1.17425 0.81419 0.72469 0.62330 0.88621 0.89077 0.90226 0.11579 0.15143 0.18216 1.17423 0.81421 0.72206 0.62287 0.86608 0.88290 0.93514 0.07377 0.13412 0.23438 1.17425 0.81423 0.72471 0.60828 0.86291 0.89487 0.92116 0.06257 0.14008 0.20006 1.17425 0.81423 0.72354 0.60678 0.88028 0.90023 0.89953 0.10294 0.14130 0.17078 1.17425 0.81427 0.72475 0.60468 0.90054 0.87215 0.90688 0.14840 0.07479 0.17491 1.17462 0.81371 0.79227 0.36810 0.94872 0.77278 0.74590 0.05389 0.07413 0.10548 1.17421 0.81412 0.72734 0.60782 0.86228 0.92235 0.92361 0.03770 0.19416 0.19335 1.17429 0.81416 0.72732 0.77709 0.79918 0.90661 0.94695 0.07252 0.18516 0.23114 0.51946 0.25832 0.51624 0.25574 0.52073 0.27333 0.51931 0.27096 0.51392 0.24975 0.51915 0.27038 0.51874 0.28208 0.51949 0.28405 0.51947 0.27091 0.51989 0.27237 0.51809 0.28146 0.51047 0.23227 0.51048 0.23836 0.51200 0.20887 0.51235 0.20986 -2.6318 1.1871 1.0933 3.0872 -84.7096 -76.8498 -74.7541 -2.3008 -0.6472 -3.6198 -5.9384 1.9214 4.0171 -2.3008 -0.6472 -3.6198 -151.7916 -16.9891 -11.6360 -31.4309 -24.1386 -15.8816 -28.6530 -3.4935 0.1305 -4.6187 -3977.7325 -487.5804 -235.2798 -140.6937 -87.8104 -64.3285 -9.9604 -41.4764 -2.8771 -683.4129 -644.1614 -124.9942 -3.9155 -6.4897 -22.1391 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 0 159.5487 AuxInfo=1/0/N:8,6,7,4,5,10,11,3,9,1,2/E:(2,3)(4,5)/CRV:9.3,11.1/rA:26ClO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s2s3;s9;s1s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.670763 0.000000 5.401717 2.445077 0.000000 6.071463 3.184265 1.564797 0.000000 6.610565 2.933448 1.551437 2.558011 0.000000 7.422144 4.580234 2.565715 1.546333 2.985856 0.000000 7.871683 4.408764 2.559885 2.985573 1.545974 2.550399 0.000000 8.339030 4.860521 3.001808 2.555544 2.558065 1.546857 1.546800 0.000000 4.215629 1.262542 1.529909 2.514367 2.553621 3.896492 3.923048 4.401133 0.000000 2.799074 2.440204 2.607516 3.463705 3.849150 4.805422 5.092710 5.575497 1.532692 0.000000 1.891353 2.798310 3.944504 4.658842 5.042445 6.119081 6.417270 6.875857 2.545597 1.527072 0.000000 5.270129 3.304911 1.110581 2.176007 2.187643 2.808286 2.823095 3.382664 2.159900 2.626787 4.131895 0.000000 6.407665 2.928279 2.182501 1.108074 2.816325 2.185525 3.382043 2.829554 2.714983 3.883856 4.816849 3.082996 0.000000 5.546614 3.545765 2.208821 1.108161 3.522867 2.190438 3.994444 3.516269 2.750868 3.238122 4.354185 2.506782 1.784055 0.000000 6.514203 3.156767 2.190142 3.520878 1.107416 3.990477 2.189855 3.517339 2.811814 3.910401 5.031735 2.519329 3.825990 4.369176 0.000000 6.920375 2.633486 2.170702 2.824003 1.106799 3.399112 2.191365 2.849283 2.741988 4.228771 5.184883 3.089103 2.629809 3.831343 1.776211 0.000000 8.032729 5.274287 3.523113 2.181280 3.989720 1.107270 3.513202 2.192959 4.690622 5.550940 6.762572 3.814116 2.507240 2.516391 5.037740 4.224842 0.000000 7.376181 5.136457 2.841843 2.182364 3.400122 1.109750 2.833727 2.181784 4.232862 4.866894 6.291460 2.630383 3.098421 2.506307 4.226416 4.081085 1.779831 0.000000 7.857005 4.984509 2.844152 3.408272 2.183345 2.835639 1.110103 2.180123 4.266569 5.171931 6.603331 2.655369 4.074309 4.241729 2.502609 3.102470 3.846059 2.667632 0.000000 8.733523 5.017026 3.515291 3.986679 2.182404 3.511918 1.107072 2.191081 4.727556 5.972481 7.219031 3.833149 4.201502 5.038732 2.522401 2.510018 4.357064 3.845064 1.778461 0.000000 9.294885 5.961591 4.003785 3.515026 3.517715 2.190149 2.191877 1.106971 5.456630 6.555310 7.905889 4.202695 3.840942 4.356457 4.357641 3.860850 2.537077 2.500786 2.497355 2.538482 0.000000 8.670912 4.768461 3.416869 2.833057 2.839426 2.179709 2.180095 1.109495 4.588938 5.920787 7.066728 4.070481 2.655887 3.839195 3.846959 2.682724 2.501178 3.093353 3.092309 2.498750 1.780602 0.000000 2.970255 3.194123 2.786801 3.229140 4.256497 4.481980 5.272158 5.515330 2.165119 1.108142 2.182600 2.617271 3.804735 2.685416 4.509119 4.721513 5.105979 4.422975 5.263686 6.264243 6.422039 5.944121 0.000000 2.962246 3.115703 2.890410 4.039406 3.933083 5.179292 5.101922 5.822385 2.154162 1.109085 2.177062 2.570117 4.616308 3.924535 3.733106 4.509188 6.046372 5.062837 4.988942 5.933353 6.730346 6.305048 1.765024 0.000000 2.433741 2.860649 4.257265 4.640374 5.398107 6.163463 6.751654 6.998997 2.860821 2.197576 1.098682 4.623166 4.607170 4.244277 5.569392 5.376350 6.654783 6.465655 7.061274 7.566679 8.049046 7.062565 2.553326 3.109067 0.000000 2.435178 2.765397 4.318744 5.239445 5.132667 6.688455 6.607100 7.238205 2.845785 2.195738 1.098120 4.588266 5.301820 5.127788 4.940780 5.178173 7.405960 6.918863 6.845272 7.279679 8.291717 7.364942 3.111337 2.545376 1.798401 0.000000 2.4109450 0.3335697 0.3190927 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 24585 LenC2= 4662 LenP2D= 15824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.77D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 144 144 144 144 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -886.301126219117 -886.326561563996 -0.025435344879 -886.517338286444 -0.190776722447 -886.502343052885 0.014995233558 -886.576895875895 -0.074552823010 -886.577755653299 -0.000859777404 -886.577816825621 -0.000061172322 -886.577818341097 -0.000001515476 -886.577788764016 0.000029577081 -886.577788972404 -0.000000208388 -886.577788936422 0.000000035981 -886.577788992809 -0.000000056386 -886.577788998466 -0.000000005658 -886.577788998573 -0.000000000107 -886.577788998582 -0.000000000009 -886.577788999 15 8.838007757199e+02 -3.485748893970e+03 1.015509214741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03542371e+00 4.67029639e-01 4.30121586e-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 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029493500 0.021356340 0.015106593 0.010632671 -0.033333749 -0.031385427 -0.004102312 -0.007920354 0.007569998 0.000482371 0.008866744 -0.005036178 -0.007430629 -0.005373724 -0.001111497 -0.001765527 0.002500688 -0.000408182 -0.001462855 -0.001706290 0.002555448 -0.004820237 0.000755891 0.000656069 0.004102835 0.023718634 0.018902483 0.004065809 -0.004898583 -0.002753280 -0.023855470 -0.020437054 -0.015971680 -0.000442263 0.006688554 0.006638830 0.000022019 -0.004588442 -0.005681804 0.005080077 0.006093964 0.000089246 0.003534050 -0.004597124 0.003560867 0.003508374 -0.000877002 -0.005463772 -0.001776480 0.005940508 -0.004120586 0.000053519 0.003508599 0.007269705 -0.000905645 0.002945049 0.008084927 -0.004172057 -0.005933656 0.000927817 -0.007213777 0.002031634 0.001190787 -0.000955852 -0.002835954 -0.007397798 -0.001127166 0.008672572 0.002216527 -0.000402255 0.003457281 0.007688859 -0.000563916 -0.000338371 -0.003731392 0.000021216 -0.003696153 0.000603442 0.033333749 0.009612737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -886.587831256279 -886.588043925751 -0.000212669472 -886.588041989919 0.000001935832 -886.588044954371 -0.000002964451 -886.588052029210 -0.000007074839 -886.588052177345 -0.000000148136 -886.588052145876 0.000000031469 -886.588052219780 -0.000000073904 -886.588052238751 -0.000000018971 -886.588052238800 -0.000000000048 -886.588052238791 0.000000000008 -886.588052238813 -0.000000000022 -886.588052239 12 8.830384864379e+02 -3.460789724068e+03 1.003529243094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 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 -100.684908 -18.765238 -9.997619 -9.957415 -9.924960 -9.917701 -9.907144 -9.899434 -9.896955 -9.895802 -9.894824 -9.163626 -6.989306 -6.975786 -6.975619 -0.960855 -0.774187 -0.763029 -0.707550 -0.680023 -0.675252 -0.597336 -0.555841 -0.553105 -0.503552 -0.480279 -0.443219 -0.438059 -0.424014 -0.400413 -0.395393 -0.383648 -0.375255 -0.366687 -0.343271 -0.343017 -0.338919 -0.335183 -0.312272 -0.308010 -0.303315 -0.281684 -0.276160 -0.266565 -0.254660 -0.250241 -0.206976 -0.074131 -0.024411 0.072312 0.077357 0.085621 0.094574 0.103583 0.112832 0.116580 0.130785 0.136748 0.153078 0.157879 0.164521 0.169643 0.174756 0.181844 0.185140 0.191191 0.197851 0.201298 0.204935 0.212183 0.220519 0.223882 0.233054 0.259909 0.262550 0.275253 0.285383 0.305106 0.306319 0.308886 0.326832 0.346809 0.348674 0.364704 0.370010 0.379170 0.393059 0.411372 0.432372 0.445104 0.448087 0.466930 0.485953 0.490630 0.503590 0.508742 0.536666 0.554643 0.590083 0.636389 0.687893 0.698005 0.709793 0.728733 0.767755 0.782523 0.794602 0.839837 0.871926 0.886608 0.922232 0.935603 0.943351 0.958206 0.984201 1.011270 1.043699 1.059156 1.067621 1.093741 1.101161 1.107800 1.130173 1.163206 1.170131 1.191566 1.207230 1.214779 1.327843 1.384232 1.433933 1.440624 1.703283 5.905991 5.911261 5.928442 8.689109 22.405750 22.512566 22.534663 22.591714 22.615134 22.639773 22.664486 22.672078 22.682417 41.544238 217.567479 137.017121 29.116841 15.955879 15.958170 15.955164 15.956832 15.957979 15.958320 15.957762 15.958326 15.958469 21.398287 20.479798 20.497335 20.497604 2.624581 2.173855 1.395108 1.871678 1.683817 1.406360 1.714239 1.461093 1.420547 1.206382 1.464947 0.999206 1.183699 1.161412 1.149729 1.002769 1.374062 1.447742 1.490439 1.568659 1.473350 1.288370 1.397657 1.647357 1.227931 1.250647 1.171764 1.349059 1.378385 2.319718 2.297094 2.293695 2.059069 2.506069 1.092989 1.038903 1.146196 0.965088 1.084229 1.155001 1.075402 1.114713 0.920901 1.293474 1.502429 1.240626 1.410432 1.342128 1.460793 1.369750 1.437815 1.200661 1.337802 1.209661 1.353047 1.179177 1.347700 1.299454 1.513589 1.179628 1.641492 1.189504 1.618786 1.432953 1.651514 1.308840 1.759461 1.666042 1.498054 1.540529 1.622597 2.222761 2.592933 2.596857 2.233078 2.298219 2.381999 2.391275 2.211772 2.509226 2.346196 2.476346 2.023210 2.087671 2.921230 2.363860 1.547954 3.178083 2.710372 2.142566 2.497034 2.578406 2.974244 2.962969 2.902579 2.982626 3.140911 3.044415 3.086216 3.135761 3.129769 2.965737 2.881064 2.723102 2.710203 2.610906 2.622174 2.673830 2.719295 2.687610 2.704189 2.696511 2.655908 2.705308 2.761892 2.975678 2.866241 5.157202 16.521279 16.528633 16.565541 34.776755 57.419083 57.412579 57.407163 57.411246 57.404441 57.379937 57.364450 57.390267 57.387038 105.843182 561.744593 8.830384864379D+02 PT1238.700S 2017-06-15T05:58:43.000+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 Cl O C C C C C C C C C H H H H H H H H H H H H H H H -0.020324 -0.183551 -0.109247 -0.465053 -0.459768 -0.403132 -0.413860 -0.395619 0.150413 -0.456941 -0.634431 0.222219 0.228016 0.205937 0.209728 0.236339 0.210471 0.199178 0.196460 0.209624 0.207739 0.200444 0.257264 0.251166 0.279131 0.277797 0.00000 -9.91770 -9.90714 -9.89943 -9.89695 -9.89580 -9.89482 -9.16363 -6.98931 -6.97579 -6.97562 -0.96086 -0.77419 -0.76303 -0.70755 -0.68002 -0.67525 -0.59734 -0.55584 -0.55310 -0.50355 -0.48028 -0.44322 -0.43806 -0.42401 -0.40041 -0.39539 -0.38365 -0.37526 -0.36669 -0.34327 -0.34302 -0.33892 -0.33518 -0.31227 -0.30801 -0.30331 -0.28168 -0.27616 -0.26657 -0.25466 -0.25024 -0.20698 -0.07413 -0.02441 0.07231 0.07736 0.08562 0.09457 0.10358 0.11283 0.11658 0.13079 0.13675 0.15308 0.15788 0.16452 0.16964 0.17476 0.18184 0.18514 0.19119 0.19785 0.20130 0.20493 0.21218 0.22052 0.22388 0.23305 0.25991 0.26255 0.27525 0.28538 0.30511 0.30632 0.30889 0.32683 0.34681 0.34867 0.36470 0.37001 0.37917 0.39306 0.41137 0.43237 0.44510 0.44809 0.46693 0.48595 0.49063 0.50359 0.50874 0.53667 0.55464 0.59008 0.63639 0.68789 0.69800 0.70979 0.72873 0.76775 0.78252 0.79460 0.83984 0.87193 0.88661 0.92223 0.93560 0.94335 0.95821 0.98420 1.01127 1.04370 1.05916 1.06762 1.09374 1.10116 1.10780 1.13017 1.16321 1.17013 1.19157 1.20723 1.21478 1.32784 1.38423 1.43393 1.44062 1.70328 5.90599 5.91126 5.92844 8.68911 22.40575 22.51257 22.53466 22.59171 22.61513 22.63977 22.66449 22.67208 22.68242 41.54424 217.56748 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 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 -100.68491 -18.76524 -9.99762 -9.95741 -9.92496 -9.91770 -9.90714 -9.89943 -9.89695 -9.89580 -9.89482 -9.16363 -6.98931 -6.97579 -6.97562 -0.96086 -0.77419 -0.76303 -0.70755 -0.68002 -0.67525 -0.59734 -0.55584 -0.55310 -0.50355 -0.48028 -0.44322 -0.43806 -0.42401 -0.40041 -0.39539 -0.38365 -0.37526 -0.36669 -0.34327 -0.34302 -0.33892 -0.33518 -0.31227 -0.30801 -0.30331 -0.28168 -0.27616 -0.26657 -0.25466 -0.25024 -0.20698 -0.07413 -0.02441 0.07231 0.07736 0.08562 0.09457 0.10358 0.11283 0.11658 0.13079 0.13675 0.15308 0.15788 0.16452 0.16964 0.17476 0.18184 0.18514 0.19119 0.19785 0.20130 0.20493 0.21218 0.22052 0.22388 0.23305 0.25991 0.26255 0.27525 0.28538 0.30511 0.30632 0.30889 0.32683 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0.00664 0.07751 -0.01261 -0.03583 -0.10201 0.10518 -0.04723 -0.05000 0.04163 0.01959 -0.01718 0.01170 0.00940 -0.00114 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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0.85713 0.76337 0.90005 0.88896 1.13254 0.85913 0.97723 0.86527 1.34631 1.00615 1.01296 0.44336 0.29102 0.27492 1.17431 0.81404 0.72378 0.60134 0.86195 0.87735 0.89109 0.01051 0.04371 0.12015 1.17432 0.81421 0.72359 0.63972 0.87452 0.88497 0.88841 0.11438 0.15436 0.16942 1.17429 0.81423 0.72196 0.63831 0.85591 0.87393 0.92941 0.07585 0.13484 0.21987 1.17430 0.81425 0.72345 0.62473 0.85400 0.88535 0.91366 0.06477 0.14272 0.19414 1.17430 0.81425 0.72256 0.62511 0.86984 0.89451 0.88984 0.10284 0.14166 0.16288 1.17430 0.81429 0.72340 0.62309 0.89203 0.86429 0.89708 0.14786 0.08465 0.16629 1.17471 0.81373 0.79276 0.40017 0.93628 0.73623 0.75416 0.05200 0.08831 0.08634 1.17425 0.81415 0.72712 0.62407 0.85486 0.92199 0.91299 0.04102 0.20096 0.18875 1.17445 0.81412 0.73231 0.78120 0.76563 0.92135 0.89710 0.08514 0.22732 0.18365 0.51475 0.27557 0.51153 0.26685 0.51541 0.28273 0.51468 0.28099 0.51017 0.26122 0.51423 0.27923 0.51341 0.29312 0.51367 0.29421 0.51448 0.28036 0.51505 0.28149 0.51289 0.29141 0.50535 0.23818 0.50338 0.23975 0.50985 0.21536 0.50938 0.20783 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 Cl O C C C C C C C C C H H H H H H H H H H H H H H H -0.076300 -0.208880 -0.118236 -0.437887 -0.438596 -0.391378 -0.397793 -0.387283 0.165307 -0.460162 -0.582272 0.209677 0.221619 0.201862 0.204333 0.228609 0.206541 0.193473 0.192121 0.205159 0.203460 0.195701 0.256477 0.256868 0.274790 0.282790 0.00000 -1.20303554e+00 4.34896214e-01 4.20709229e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0578 1.1054 1.0693 3.4228 -86.5034 -76.3929 -75.6227 -2.1820 -1.6645 -3.7407 -6.9971 3.1134 3.8837 -2.1820 -1.6645 -3.7407 -169.6678 -16.2729 -14.9131 -32.4550 -23.5547 -22.3701 -31.0987 -2.1533 -1.3974 -4.9354 -4182.3932 -467.2583 -279.4789 -133.5318 -143.9613 -56.5448 -8.4055 -71.3402 -4.4918 -704.0888 -675.6278 -128.5077 -5.7365 -18.5104 -16.2169 0 -886.5880522 2.922E-9 1.491E-5 -5.2021659,2.3147656,2.8874004,-1.6222639,-1.2375185,-2.7811038 C01 [X(C9H15Cl1O1)] -1.2030355 0.4348962 0.4207092 @ 0.000035027 0.000027076 0.000015016 0.000000888 0.000028861 0.000022696 0.000033399 0.000022793 -0.000033868 -0.000017126 -0.000011102 0.000024952 0.000005681 0.000003898 0.000004053 0.000008156 -0.000012484 0.000002128 -0.000000759 -0.000005509 0.000007329 0.000007024 0.000001673 0.000001895 -0.000033431 -0.000023068 -0.000025049 -0.000001020 0.000007716 0.000029237 -0.000047096 -0.000021276 -0.000046855 -0.000003004 -0.000005652 0.000005470 0.000001412 0.000004299 -0.000001703 -0.000001615 0.000001655 -0.000001367 0.000005545 -0.000004371 0.000000378 -0.000008519 -0.000008153 0.000005781 -0.000005126 -0.000004502 0.000002310 -0.000003683 0.000000300 -0.000000345 0.000001189 -0.000006140 0.000000606 0.000004824 -0.000005035 0.000002914 -0.000000484 -0.000003693 0.000007558 -0.000004842 -0.000002390 0.000008128 0.000005055 0.000005187 -0.000013728 0.000002392 0.000000286 -0.000014953 -0.000001361 0.000002440 -0.000002971 0.000017475 0.000007190 0.000000388 159.5487 AuxInfo=1/0/N:8,6,7,4,5,10,11,3,9,1,2/E:(2,3)(4,5)/CRV:9.3,11.1/rA:26ClO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s2s3;s9;s1s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000083529 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H15ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.5487 0 1 AuxInfo=1/0/N:8,6,7,4,5,10,11,3,9,1,2/E:(2,3)(4,5)/CRV:9.3,11.1/rA:26ClO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s2s3;s9;s1s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16255.inp" -scrdir="/scratch/" chk=000083529-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 000083529 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 35 16 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 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000047 0.097116 0.032462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.176976e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 687.6339517576 148 336 148 47 47 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 26 26 26 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 0 159.5487 AuxInfo=1/0/N:8,6,7,4,5,10,11,3,9,1,2/E:(2,3)(4,5)/CRV:9.3,11.1/rA:26ClO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s2s3;s9;s1s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.670763 0.000000 5.401717 2.445076 0.000000 6.071463 3.184265 1.564797 0.000000 6.610566 2.933448 1.551437 2.558011 0.000000 7.422144 4.580234 2.565715 1.546333 2.985856 0.000000 7.871683 4.408763 2.559885 2.985572 1.545973 2.550400 0.000000 8.339030 4.860520 3.001809 2.555544 2.558065 1.546858 1.546800 0.000000 4.215630 1.262542 1.529908 2.514367 2.553621 3.896492 3.923048 4.401133 0.000000 2.799075 2.440203 2.607516 3.463705 3.849150 4.805421 5.092710 5.575497 1.532692 0.000000 1.891354 2.798310 3.944504 4.658842 5.042445 6.119080 6.417270 6.875857 2.545597 1.527072 0.000000 5.270130 3.304912 1.110582 2.176007 2.187644 2.808286 2.823094 3.382664 2.159900 2.626788 4.131896 0.000000 6.407666 2.928279 2.182501 1.108074 2.816325 2.185524 3.382042 2.829553 2.714983 3.883856 4.816848 3.082997 0.000000 5.546614 3.545765 2.208821 1.108161 3.522867 2.190437 3.994444 3.516269 2.750868 3.238122 4.354184 2.506783 1.784055 0.000000 6.514204 3.156767 2.190142 3.520877 1.107415 3.990476 2.189855 3.517338 2.811813 3.910401 5.031735 2.519329 3.825990 4.369176 0.000000 6.920375 2.633485 2.170701 2.824003 1.106799 3.399112 2.191365 2.849283 2.741987 4.228770 5.184882 3.089103 2.629808 3.831343 1.776211 0.000000 8.032730 5.274287 3.523113 2.181281 3.989721 1.107270 3.513202 2.192959 4.690622 5.550940 6.762572 3.814116 2.507240 2.516391 5.037740 4.224842 0.000000 7.376181 5.136457 2.841843 2.182363 3.400122 1.109749 2.833726 2.181784 4.232861 4.866894 6.291460 2.630382 3.098420 2.506307 4.226415 4.081084 1.779831 0.000000 7.857005 4.984509 2.844152 3.408272 2.183346 2.835639 1.110104 2.180123 4.266569 5.171931 6.603331 2.655369 4.074309 4.241729 2.502609 3.102470 3.846059 2.667631 0.000000 8.733523 5.017026 3.515291 3.986678 2.182404 3.511918 1.107072 2.191081 4.727555 5.972480 7.219030 3.833149 4.201502 5.038732 2.522400 2.510019 4.357064 3.845064 1.778462 0.000000 9.294885 5.961591 4.003785 3.515026 3.517715 2.190149 2.191877 1.106970 5.456630 6.555310 7.905889 4.202694 3.840941 4.356457 4.357640 3.860851 2.537077 2.500786 2.497355 2.538482 0.000000 8.670912 4.768460 3.416869 2.833056 2.839425 2.179709 2.180094 1.109495 4.588937 5.920786 7.066728 4.070480 2.655886 3.839195 3.846958 2.682724 2.501178 3.093352 3.092309 2.498750 1.780602 0.000000 2.970256 3.194123 2.786801 3.229140 4.256498 4.481980 5.272158 5.515330 2.165119 1.108143 2.182600 2.617271 3.804736 2.685416 4.509119 4.721513 5.105979 4.422975 5.263686 6.264243 6.422039 5.944120 0.000000 2.962247 3.115703 2.890409 4.039406 3.933083 5.179292 5.101922 5.822385 2.154162 1.109085 2.177062 2.570117 4.616308 3.924534 3.733106 4.509188 6.046372 5.062836 4.988942 5.933353 6.730345 6.305047 1.765024 0.000000 2.433741 2.860649 4.257264 4.640374 5.398108 6.163463 6.751654 6.998998 2.860821 2.197576 1.098681 4.623167 4.607171 4.244277 5.569393 5.376350 6.654783 6.465655 7.061275 7.566679 8.049046 7.062565 2.553326 3.109067 0.000000 2.435178 2.765397 4.318743 5.239444 5.132667 6.688455 6.607100 7.238205 2.845785 2.195738 1.098120 4.588265 5.301820 5.127787 4.940780 5.178173 7.405960 6.918863 6.845271 7.279678 8.291716 7.364941 3.111336 2.545376 1.798401 0.000000 C9H15ClO 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 0 159.5487 AuxInfo=1/0/N:8,6,7,4,5,10,11,3,9,1,2/E:(2,3)(4,5)/CRV:9.3,11.1/rA:26ClO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s2s3;s9;s1s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4109453 0.3335697 0.3190927 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= 5050 NPrTT= 24585 LenC2= 4662 LenP2D= 15824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.77D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -886.325364648716 -886.320939009909 0.004425638807 -886.512729811765 -0.191790801856 -886.480842419855 0.031887391910 -886.582090358662 -0.101247938807 -886.587783540156 -0.005693181494 -886.587919133275 -0.000135593119 -886.587926394549 -0.000007261274 -886.587927377606 -0.000000983057 -886.588046289386 -0.000118911780 -886.588046433200 -0.000000143815 -886.588046335247 0.000000097953 -886.588046459624 -0.000000124376 -886.588046463916 -0.000000004292 -886.588046463930 -0.000000000014 -886.588046463950 -0.000000000021 -886.588046464 16 8.830384721677e+02 -3.460789670578e+03 1.003529200189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453405. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.86D-15 1.23D-09 XBig12= 1.10D+02 3.37D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.86D-15 1.23D-09 XBig12= 2.39D+01 1.50D+00. 78 vectors produced by pass 2 Test12= 5.86D-15 1.23D-09 XBig12= 4.69D-02 2.94D-02. 78 vectors produced by pass 3 Test12= 5.86D-15 1.23D-09 XBig12= 2.46D-05 5.47D-04. 37 vectors produced by pass 4 Test12= 5.86D-15 1.23D-09 XBig12= 2.05D-09 5.78D-06. 3 vectors produced by pass 5 Test12= 5.86D-15 1.23D-09 XBig12= 1.53D-13 5.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 352 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.580 -2.772 93.317 2.835 -4.066 87.018 176.784 -8.383 161.005 9.950 -23.882 159.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT924.200S 2017-06-15T06:02:48.000+02:00 -100.68491 -18.76524 -9.99762 -9.95741 -9.92496 -9.91770 -9.90714 -9.89943 -9.89696 -9.89580 -9.89483 -9.16363 -6.98931 -6.97579 -6.97562 -0.96085 -0.77419 -0.76303 -0.70755 -0.68002 -0.67525 -0.59734 -0.55584 -0.55311 -0.50355 -0.48028 -0.44322 -0.43806 -0.42401 -0.40041 -0.39539 -0.38365 -0.37525 -0.36669 -0.34327 -0.34302 -0.33892 -0.33518 -0.31227 -0.30801 -0.30332 -0.28168 -0.27616 -0.26657 -0.25466 -0.25024 -0.20697 -0.07413 -0.02441 0.07231 0.07736 0.08563 0.09457 0.10358 0.11283 0.11658 0.13078 0.13675 0.15308 0.15788 0.16452 0.16964 0.17475 0.18184 0.18514 0.19119 0.19785 0.20130 0.20494 0.21218 0.22052 0.22388 0.23305 0.25991 0.26255 0.27526 0.28538 0.30511 0.30632 0.30889 0.32684 0.34682 0.34868 0.36472 0.37001 0.37917 0.39306 0.41137 0.43237 0.44510 0.44809 0.46693 0.48595 0.49063 0.50359 0.50874 0.53668 0.55465 0.59008 0.63639 0.68790 0.69800 0.70979 0.72873 0.76775 0.78253 0.79461 0.83984 0.87192 0.88661 0.92223 0.93560 0.94335 0.95821 0.98419 1.01126 1.04370 1.05916 1.06762 1.09374 1.10116 1.10780 1.13017 1.16321 1.17013 1.19157 1.20723 1.21478 1.32784 1.38424 1.43393 1.44062 1.70328 5.90599 5.91129 5.92845 8.68910 22.40575 22.51257 22.53466 22.59171 22.61513 22.63977 22.66449 22.67208 22.68242 41.54424 217.56748 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 Cl O C C C C C C C C C H H H H H H H H H H H H H H H -0.076304 -0.208878 -0.118285 -0.437830 -0.438558 -0.391375 -0.397789 -0.387266 0.165322 -0.460186 -0.582269 0.209678 0.221603 0.201848 0.204334 0.228607 0.206547 0.193469 0.192112 0.205146 0.203457 0.195683 0.256484 0.256873 0.274789 0.282788 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O C C C C C C C C C -0.076304 -0.208878 0.091393 -0.014380 -0.005616 0.008641 -0.000531 0.011874 0.165322 0.053171 -0.024692 0.00000 1.16865351e+00 4.87551105e-01 -4.58351596e-01 1.32580358e+02 -2.77162817e+00 9.33165999e+01 2.83542612e+00 -4.06609054e+00 8.70184161e+01 -21.4762 -13.7161 -0.0028 -0.0019 -0.0019 11.6390 13.6103 67.1505 68.9425 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 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 -11.7191 66.9945 68.9151 77.6904 141.1280 184.0978 212.8864 220.9430 273.7345 307.6610 355.8747 427.1275 448.2557 497.8838 556.0502 620.1463 731.7324 773.3701 784.8510 786.8159 836.0674 875.6699 883.4157 889.9201 915.3817 979.4618 990.8274 1037.6744 1049.6916 1054.7541 1069.1550 1103.2553 1111.1860 1116.4001 1144.0473 1179.2856 1234.2842 1250.5094 1254.3852 1262.6401 1264.5641 1291.1385 1307.4319 1319.7187 1326.8239 1336.6201 1342.7386 1347.9609 1357.4602 1435.4017 1458.1599 1460.4203 1461.5907 1463.4189 1469.3129 1476.3640 1615.4283 2964.5096 2966.2204 2967.7058 2971.4591 2975.9272 2984.1938 2987.7386 3026.9056 3031.3402 3032.3950 3035.5355 3042.7803 3053.6818 3078.3476 3161.4081 4.6783 3.7286 2.4139 3.6255 3.5794 3.6419 2.3954 3.6470 2.7011 5.4550 1.9228 3.0190 3.2027 1.5135 2.2312 7.4106 3.6065 1.5593 1.4840 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