Gaussian 09 GINC-KIMIK2030 CBGUSER 000232158 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.1528999999998 0 1 AuxInfo=1/0/N:19,14,21,20,18,9,13,12,8,17,16,11,10,15,7,6,5,4,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40OOOO1O1O1NC3CC3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s7s8;s7s10;s9;s12;s2s4s11;s3s5s13;s1s6;s17;s18;s2;s3;s9;s9;s7;s13;s13;s14;s14;s14;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32312.inp" -scrdir="/scratch/" chk=000232158.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232158 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 16 16 16 16 16 16 14 12 12 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 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 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 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 17 18 18 18 19 19 19 20 20 20 21 21 21 10 17 15 20 16 21 15 16 17 11 12 24 9 10 11 13 22 23 12 15 14 16 25 26 27 28 29 18 19 30 31 32 33 34 35 36 37 38 39 40 1.3794 1.4063 1.3907 1.4516 1.376 1.4522 1.2094 1.2121 1.2032 1.4098 1.3863 1.0063 1.4837 1.4209 1.4108 1.5365 1.1155 1.1158 1.4145 1.4535 1.4734 1.4997 1.1225 1.112 1.0994 1.1022 1.1051 1.4984 1.5206 1.1115 1.1238 1.0968 1.0971 1.1 1.0944 1.095 1.0949 1.0939 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 10 15 16 11 11 12 9 9 10 8 8 8 13 13 22 1 1 8 7 7 8 7 7 10 9 9 9 16 16 25 12 12 12 27 27 28 2 2 4 3 3 5 1 1 6 17 17 17 19 19 30 18 18 18 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 20 21 12 24 24 10 11 11 13 22 23 22 23 23 8 12 12 8 15 15 10 14 14 16 25 26 25 26 26 27 28 29 28 29 29 4 11 11 5 13 13 6 18 18 19 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.2026 116.2062 117.1919 109.3272 123.4415 127.2311 126.7959 127.3311 105.873 111.2683 109.0704 110.257 110.6218 109.5326 105.9557 125.706 124.5403 109.5816 108.5086 123.4973 127.993 106.7006 123.6771 129.6212 111.5528 110.8507 110.4572 107.7435 111.1001 104.9073 112.8811 111.6743 110.3694 107.978 106.9252 106.7081 121.1217 109.4433 129.4344 121.5062 108.8006 129.6892 121.5321 106.9791 131.473 111.3418 110.9587 106.7541 111.351 110.9986 105.1727 111.9204 110.8958 111.4281 107.6044 107.3407 107.4325 102.6677 109.4895 109.5574 112.0798 112.114 110.6212 108.6739 102.7471 110.3211 111.9396 110.8605 111.9708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 10 10 20 20 15 15 15 21 21 16 16 16 12 12 24 24 11 11 24 24 10 10 10 11 11 11 9 9 11 11 9 9 10 10 8 8 8 22 22 22 23 23 23 1 1 8 8 7 7 8 8 7 7 7 10 10 10 9 9 25 25 26 26 1 1 1 6 6 6 17 17 17 30 30 30 31 31 31 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 17 17 15 15 20 20 20 16 16 21 21 21 11 11 11 11 12 12 12 12 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 8 12 6 18 4 11 35 36 37 5 13 38 39 40 8 15 8 15 10 14 10 14 13 22 23 13 22 23 1 12 1 12 7 15 7 15 16 25 26 16 25 26 16 25 26 7 14 7 14 2 4 2 4 27 28 29 27 28 29 3 5 3 5 3 5 19 30 31 19 30 31 32 33 34 32 33 34 32 33 34 -78.7267 106.5445 -10.5765 168.1349 0.261 -179.9908 -179.6165 61.1585 -60.321 1.6807 -177.6519 75.0136 -166.2477 -46.7213 -0.0785 -179.7399 -179.9115 0.427 0.635 -179.7007 -179.54 0.1243 77.7133 -44.5932 -160.5451 -102.3669 135.3266 19.3746 5.4492 -179.1578 -174.4844 0.9085 179.5602 -0.7981 -0.5066 179.1351 -133.6723 -13.6017 102.2405 -12.267 107.8036 -136.3542 104.1659 -135.7636 -19.9214 174.4954 -5.1419 -0.9632 179.3996 -1.5526 178.1684 178.8548 -1.4242 -48.0361 73.8495 -167.624 131.5464 -106.568 11.9585 -133.5173 47.2221 104.5996 -74.661 -9.7929 170.9465 139.4521 14.8245 -99.2553 -42.0138 -166.6414 79.2788 -67.1057 172.7224 53.0976 57.3011 -62.8708 177.5044 174.1122 53.9403 -65.6845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11693 LenP2D= 36653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.40D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00157 0.00338 0.00500 0.00579 0.00922 0.01009 0.01091 0.01381 0.01532 0.01593 0.01624 0.01765 0.01788 0.01822 0.02021 0.02187 0.02641 0.03553 0.03863 0.04221 0.04369 0.04584 0.04665 0.05324 0.05419 0.05552 0.05632 0.05688 0.05931 0.06514 0.07259 0.07570 0.09426 0.09437 0.09778 0.10139 0.10154 0.10561 0.10619 0.12842 0.13132 0.13616 0.15557 0.15822 0.15967 0.16000 0.16002 0.16007 0.16017 0.16021 0.16032 0.16046 0.16074 0.16111 0.16498 0.21087 0.21725 0.22018 0.23059 0.23538 0.23865 0.24362 0.24847 0.25000 0.25009 0.25033 0.25171 0.25423 0.25640 0.26118 0.26989 0.27373 0.29571 0.30523 0.31176 0.31358 0.31599 0.32043 0.32217 0.32369 0.32506 0.32805 0.33098 0.33185 0.33509 0.33695 0.33769 0.34025 0.34062 0.34226 0.34248 0.34251 0.34305 0.34339 0.34592 0.35396 0.35683 0.36214 0.37910 0.38136 0.39870 0.41764 0.43359 0.44124 0.44985 0.46391 0.46733 0.47662 0.49498 0.52581 0.92549 1.00123 1.01777 RFO step: Lambda=-7.95041329D-08. 1 2 3 0.00178162 0.00000384 0.00000000 0.00000353 0.00000006 0.00000006 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 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.68202 2.69356 2.68315 2.79300 2.64546 2.80089 2.37885 2.36968 2.35143 2.65403 2.61406 1.92664 2.84703 2.70066 2.67703 2.92962 2.08710 2.08730 2.66565 2.74343 2.83129 2.86520 2.09244 2.08452 2.09044 2.09141 2.08215 2.86698 2.90937 2.08835 2.09476 2.08600 2.08601 2.08413 2.07779 2.08477 2.08468 2.08494 2.07701 2.08467 2.07483 2.00814 2.01701 1.92772 2.13817 2.21726 2.22061 2.22807 1.83450 1.95921 1.92020 1.91720 1.90041 1.89323 1.87128 2.21620 2.13788 1.92636 1.88898 2.12692 2.26717 1.84721 2.16584 2.27014 1.95061 1.91150 1.93573 1.87793 1.90882 1.87690 1.95405 1.95364 1.90959 1.88099 1.88185 1.88089 2.13770 1.92464 2.22084 2.13744 1.93190 2.21362 2.15040 1.90781 2.22486 1.96856 1.89262 1.86701 1.95529 1.92992 1.84414 1.94086 1.92358 1.93418 1.89112 1.87764 1.89492 1.83295 1.92669 1.92625 1.93801 1.93753 1.90199 1.92657 1.82868 1.92528 1.94014 1.90292 1.93967 -1.16693 2.06200 -0.06696 3.05949 0.00520 -3.13502 3.13174 1.04160 -1.06210 0.02040 -3.09950 1.03603 3.12615 -1.06812 -0.00497 -3.13173 3.12858 0.00181 0.00255 -3.13850 -3.13054 0.01160 1.80121 -0.31797 -2.37402 -1.34691 2.81709 0.76105 0.06949 3.13252 -3.06675 -0.00372 -3.13104 -0.00587 0.00516 3.13034 -2.93704 -0.85769 1.21114 -0.80656 1.27279 -2.94157 1.22442 -2.97942 -0.91058 3.06799 -0.07419 0.00080 -3.14138 0.02045 -3.11968 -3.10278 0.04027 -0.94499 1.16936 -3.03013 2.19729 -1.97155 0.11214 -2.82320 0.34126 1.36089 -1.75784 -0.67285 2.49160 2.89054 0.71450 -1.26702 -0.26702 -2.44306 1.85861 -1.10868 3.07694 0.97896 1.03269 -1.06487 3.12033 3.08482 0.98725 -1.11073 0.00003 0.00001 0.00002 0.00002 -0.00002 0.00003 0.00002 0.00008 0.00005 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00026 -0.00004 0.00001 0.00001 0.00004 0.00009 -0.00004 -0.00006 0.00012 -0.00005 -0.00001 0.00000 -0.00015 0.00003 0.00022 -0.00003 -0.00002 0.00003 -0.00015 0.00000 -0.00003 0.00005 -0.00003 -0.00002 -0.00001 0.00000 -0.00010 0.00000 -0.00003 0.00006 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00040 -0.00006 -0.00008 0.00001 -0.00007 0.00006 -0.00008 0.00004 0.00005 -0.00012 -0.00004 0.00010 -0.00013 -0.00004 0.00025 -0.00026 0.00022 0.00003 -0.00007 -0.00008 0.00015 -0.00002 0.00006 -0.00004 0.00003 -0.00006 -0.00006 -0.00023 0.00021 0.00011 0.00003 -0.00009 -0.00003 0.00002 0.00003 0.00004 -0.00005 0.00007 -0.00002 -0.00006 0.00005 0.00001 -0.00013 -0.00005 0.00019 0.00003 0.00006 -0.00019 0.00007 -0.00002 0.00005 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00009 -0.00004 -0.00003 0.00007 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-0.00007 -0.00004 0.00007 -0.00004 -0.00017 -0.00004 0.00020 0.00006 -0.00004 -0.00012 -0.00001 0.00006 0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00006 -0.00005 -0.00002 0.00004 0.00007 0.00002 -0.00012 -0.00009 0.00004 -0.00008 0.00008 0.00016 -0.00162 -0.00190 0.00015 -0.00009 -0.00002 -0.00023 0.00065 0.00066 0.00069 -0.00025 -0.00006 0.00426 0.00404 0.00421 -0.00010 0.00048 0.00001 0.00060 0.00016 0.00039 0.00003 0.00027 -0.00012 0.00012 -0.00015 0.00033 0.00056 0.00030 0.00019 0.00046 -0.00018 0.00009 -0.00036 -0.00101 0.00001 -0.00064 -0.00033 -0.00054 -0.00051 -0.00055 -0.00076 -0.00073 -0.00040 -0.00061 -0.00058 0.00007 -0.00019 -0.00015 -0.00041 -0.00031 -0.00054 0.00042 0.00019 0.00132 0.00131 0.00127 0.00162 0.00161 0.00157 0.00179 0.00199 0.00202 0.00222 0.00187 0.00207 0.00260 0.00260 0.00263 0.00235 0.00234 0.00238 0.00085 0.00081 0.00084 0.00084 0.00080 0.00083 0.00092 0.00088 0.00091 2.68210 2.69387 2.68312 2.79305 2.64543 2.80097 2.37893 2.36966 2.35135 2.65417 2.61400 1.92663 2.84700 2.70052 2.67702 2.92981 2.08709 2.08728 2.66568 2.74332 2.83128 2.86519 2.09249 2.08450 2.09041 2.09141 2.08215 2.86689 2.90935 2.08837 2.09479 2.08598 2.08599 2.08412 2.07778 2.08475 2.08466 2.08493 2.07700 2.08463 2.07432 2.00814 2.01695 1.92775 2.13804 2.21736 2.22047 2.22813 1.83457 1.95917 1.92010 1.91730 1.90030 1.89317 1.87149 2.21586 2.13821 1.92638 1.88888 2.12686 2.26733 1.84718 2.16594 2.27007 1.95049 1.91140 1.93575 1.87788 1.90901 1.87696 1.95407 1.95359 1.90958 1.88100 1.88188 1.88090 2.13766 1.92474 2.22078 2.13740 1.93197 2.21357 2.15023 1.90777 2.22506 1.96862 1.89258 1.86689 1.95529 1.92998 1.84417 1.94088 1.92357 1.93419 1.89116 1.87762 1.89491 1.83289 1.92664 1.92623 1.93805 1.93760 1.90201 1.92645 1.82859 1.92532 1.94006 1.90300 1.93984 -1.16855 2.06010 -0.06681 3.05941 0.00518 -3.13526 3.13239 1.04226 -1.06141 0.02016 -3.09956 1.04028 3.13020 -1.06392 -0.00507 -3.13125 3.12859 0.00241 0.00270 -3.13811 -3.13051 0.01187 1.80109 -0.31786 -2.37416 -1.34658 2.81766 0.76135 0.06968 3.13298 -3.06693 -0.00363 -3.13141 -0.00688 0.00517 3.12970 -2.93736 -0.85823 1.21063 -0.80711 1.27202 -2.94230 1.22403 -2.98003 -0.91116 3.06806 -0.07438 0.00065 3.14140 0.02015 -3.12022 -3.10236 0.04046 -0.94367 1.17067 -3.02886 2.19891 -1.96994 0.11372 -2.82141 0.34325 1.36291 -1.75562 -0.67098 2.49368 2.89314 0.71709 -1.26439 -0.26467 -2.44071 1.86099 -1.10783 3.07775 0.97980 1.03353 -1.06407 3.12116 3.08574 0.98813 -1.10982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.009806 0.001781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.046650e-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 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 17 18 18 18 19 19 19 20 20 20 21 21 21 10 17 15 20 16 21 15 16 17 11 12 24 9 10 11 13 22 23 12 15 14 16 25 26 27 28 29 18 19 30 31 32 33 34 35 36 37 38 39 40 1.4193 1.4254 1.4199 1.478 1.3999 1.4822 1.2588 1.254 1.2443 1.4045 1.3833 1.0195 1.5066 1.4291 1.4166 1.5503 1.1044 1.1046 1.4106 1.4518 1.4983 1.5162 1.1073 1.1031 1.1062 1.1067 1.1018 1.5171 1.5396 1.1051 1.1085 1.1039 1.1039 1.1029 1.0995 1.1032 1.1032 1.1033 1.0991 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 10 15 16 11 11 12 9 9 10 8 8 8 13 13 22 1 1 8 7 7 8 7 7 10 9 9 9 16 16 25 12 12 12 27 27 28 2 2 4 3 3 5 1 1 6 17 17 17 19 19 30 18 18 18 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 20 21 12 24 24 10 11 11 13 22 23 22 23 23 8 12 12 8 15 15 10 14 14 16 25 26 25 26 26 27 28 29 28 29 29 4 11 11 5 13 13 6 18 18 19 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.8789 115.0581 115.5663 110.4501 122.5082 127.0399 127.2315 127.6587 105.1089 112.2543 110.0192 109.8472 108.8857 108.4739 107.2167 126.9791 122.4914 110.3725 108.2303 121.8636 129.8994 105.8373 124.0932 130.0695 111.7616 109.5208 110.9093 107.5977 109.3671 107.5382 111.9589 111.9353 109.4117 107.773 107.822 107.767 122.481 110.274 127.245 122.4662 110.6896 126.8309 123.2089 109.3097 127.4749 112.7901 108.4392 106.9718 112.0301 110.576 105.6612 111.2031 110.2132 110.8204 108.3535 107.5807 108.5712 105.0205 110.3913 110.3661 111.0397 111.0124 108.976 110.3842 104.7755 110.3103 111.162 109.0293 111.1351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 17 17 10 10 20 20 15 15 15 21 21 16 16 16 12 12 24 24 11 11 24 24 10 10 10 11 11 11 9 9 11 11 9 9 10 10 8 8 8 22 22 22 23 23 23 1 1 8 8 7 7 8 8 7 7 7 10 10 10 9 9 25 25 26 26 1 1 1 6 6 6 17 17 17 30 30 30 31 31 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 10 10 17 17 15 15 20 20 20 16 16 21 21 21 11 11 11 11 12 12 12 12 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 8 12 6 18 4 11 35 36 37 5 13 38 39 40 8 15 8 15 10 14 10 14 13 22 23 13 22 23 1 12 1 12 7 15 7 15 16 25 26 16 25 26 16 25 26 7 14 7 14 2 4 2 4 27 28 29 27 28 29 3 5 3 5 3 5 19 30 31 19 30 31 32 33 34 32 33 34 32 33 -66.8602 118.144 -3.8365 175.2961 0.2977 -179.6235 179.4355 59.6792 -60.8538 1.1689 -177.5884 59.3599 179.1154 -61.199 -0.2846 -179.435 179.2542 0.1038 0.1461 -179.8227 -179.3667 0.6645 103.2019 -18.2185 -136.0211 -77.1721 161.4075 43.6049 3.9817 179.4803 -175.7116 -0.213 -179.3956 -0.3362 0.2959 179.3554 -168.2799 -49.1423 69.3932 -46.2124 72.9252 -168.5393 70.1543 -170.7081 -52.1726 175.783 -4.2508 0.0459 180.0121 1.1718 -178.7447 -177.7763 2.3072 -54.1438 66.9996 -173.6139 125.8954 -112.9612 6.4253 -161.7572 19.5527 77.9733 -100.7167 -38.5516 142.7583 165.6156 40.9377 -72.595 -15.2989 -139.9769 106.4905 -63.5227 176.2958 56.0901 59.169 -61.0125 178.7818 176.7469 56.5654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 278.1528999999998 AuxInfo=1/0/N:19,14,21,20,18,9,13,12,8,17,16,11,10,15,7,6,5,4,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40OOOO1O1O1NC3CC3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s7s8;s7s10;s9;s12;s2s4s11;s3s5s13;s1s6;s17;s18;s2;s3;s9;s9;s7;s13;s13;s14;s14;s14;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.882894 0.000000 5.368890 7.483197 0.000000 5.584346 2.266081 5.738279 0.000000 3.723124 7.497537 2.259589 6.055678 0.000000 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1.103863 10.716361 7.960277 5.562898 7.201343 7.929858 5.319967 7.072900 6.990794 6.131947 5.259210 2.562438 3.112901 0.000000 4.570845 10.264659 7.602528 9.545904 6.341537 3.997959 8.013861 6.659915 6.501756 5.875935 7.940049 6.857217 6.674614 7.023999 9.210627 6.712626 3.494917 2.182476 1.103867 11.597881 8.053225 5.665763 7.430981 8.939193 6.042838 7.709456 7.897692 7.370660 6.180634 2.559001 2.510794 1.790085 0.000000 4.149376 9.241892 5.956526 8.334093 5.014721 2.769429 7.253006 5.703474 5.382162 5.194541 6.978517 6.292111 5.229859 6.753766 8.120001 5.208910 2.785114 2.189443 1.102874 10.486586 6.443361 4.683802 6.363462 8.198551 4.519721 6.228578 7.738048 7.017876 6.133508 3.118950 2.564655 1.780530 1.791734 0.000000 7.973024 2.058087 8.511243 3.805496 9.033074 8.528727 4.556248 5.793659 6.600177 6.557037 4.414002 5.934066 6.905068 6.801767 3.332230 8.170479 8.806954 10.235736 11.304863 1.099518 9.867289 7.617154 6.316214 3.935517 7.265816 6.141560 6.695682 6.868123 7.833030 10.443150 10.423448 11.339883 12.299840 11.247977 0.000000 7.667280 2.130210 6.997752 2.709146 7.816127 7.805098 4.668351 5.258153 5.742385 6.287135 4.060284 6.002882 5.719200 7.128928 2.729617 6.855376 8.269551 9.734001 10.671389 1.103213 8.305478 6.831917 5.445447 4.378289 6.146385 4.799227 7.286549 7.193991 8.068904 10.126842 9.876614 10.761290 11.692084 10.447318 1.815762 0.000000 7.642732 2.129859 7.596306 2.721101 7.943682 8.254004 4.683192 5.255037 5.726957 6.287262 4.069075 6.011631 6.124171 7.141064 2.737871 7.201798 8.474449 9.838510 10.964798 1.103167 8.847331 6.727198 5.184746 4.398556 6.733686 5.371619 7.094770 7.440648 8.051077 10.138611 9.839518 11.173604 11.909606 10.830059 1.815426 1.795979 0.000000 7.210846 9.009158 2.133840 7.003288 2.708076 5.690202 8.603406 6.517276 5.220442 7.292878 7.478181 8.533142 4.110949 9.768930 7.670501 2.727088 6.377947 6.851191 6.734932 9.586277 1.103302 5.090924 5.507684 9.464419 4.277899 4.544693 10.650425 10.077697 9.722015 7.938011 6.528666 7.345473 7.311290 5.736448 10.619222 9.125697 9.647737 0.000000 8.178360 8.771763 2.058102 6.719737 3.793155 6.622983 8.864707 6.990602 5.781731 7.967722 7.663402 9.053582 4.455796 10.367716 7.543884 3.317982 7.468859 8.199234 8.154722 9.099377 1.099108 5.982297 5.918599 9.601801 4.722353 4.443269 11.220680 10.580156 10.499405 9.261786 7.978777 8.635096 8.850721 7.175296 10.122135 8.467398 9.175651 1.816826 0.000000 7.690641 8.534533 2.132807 6.308976 2.717576 6.567553 8.582102 6.507297 5.097588 7.545147 7.297789 8.740388 4.143562 10.112551 7.203489 2.739216 7.153621 7.772118 7.957547 8.902340 1.103162 5.145741 5.016610 9.380786 4.724446 4.317493 10.874276 10.509792 10.195324 8.797476 7.328692 8.626477 8.563454 7.062630 9.981129 8.438364 8.791694 1.796645 1.816420 0.000000 0.2883036 0.2292930 0.1349831 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= 240 240 240 240 240 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11542 LenP2D= 35892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.87D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 241 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1049.23090775769 -1049.14392475064 0.086983007051 -1049.52569034331 -0.381765592664 -1049.57763522105 -0.051944877742 -1049.68914699642 -0.111511775377 -1049.69510041952 -0.005953423097 -1049.69578846843 -0.000688048907 -1049.69594843327 -0.000159964845 -1049.69596684134 -0.000018408068 -1049.69610522753 -0.000138386189 -1049.69610484058 0.000000386951 -1049.69610567802 -0.000000837446 -1049.69610574036 -0.000000062334 -1049.69610578353 -0.000000043174 -1049.69610578655 -0.000000003019 -1049.69610578670 -0.000000000152 -1049.69610578674 -0.000000000035 -1049.69610578673 0.000000000008 -1049.69610579 18 1.046023848076e+03 -5.972664572804e+03 2.119122016934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.17626831e-01 8.04698378e-01 -1.60322557e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 8 7 6 6 6 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 1 1 1 1 -0.003867644 0.007690660 0.017137333 0.003218865 0.023069257 -0.005369891 0.012076386 -0.010721895 -0.010546173 -0.007120890 -0.074317942 0.016430541 -0.039163315 0.034398309 0.038384928 0.004430354 -0.018357127 -0.063474110 -0.015176944 -0.012683649 0.004581432 0.012522867 0.007630793 0.002086159 0.005108420 -0.006870132 0.018828412 0.027659024 0.005800970 -0.006453612 -0.002314098 -0.000251438 -0.000493589 0.000344818 -0.012552736 0.004949454 0.006066603 0.000851945 -0.016765399 -0.007581758 0.013274549 -0.001495014 -0.004704488 0.062610929 -0.011542171 0.036487742 -0.028516282 -0.035346405 -0.014063427 0.016637097 0.058823934 -0.010687607 -0.007962957 0.010234924 -0.010332373 0.000421798 -0.006333230 0.003049001 0.003780568 -0.001336154 -0.000565177 -0.006803523 -0.001113423 0.000258845 0.000728719 -0.006032296 -0.005112656 0.005991895 -0.003503717 0.009981536 0.004295827 -0.002980786 -0.000626408 -0.005359907 0.008795014 -0.006543943 0.002103982 0.004453932 0.003795222 0.001970036 0.001440809 0.000798455 0.001792591 -0.003250044 0.000895627 -0.001685629 -0.000228366 0.003365140 -0.001803671 -0.006492923 0.003449479 0.008346696 -0.005009055 0.001488530 0.005267839 -0.000866753 -0.004113771 0.000006664 0.002497969 0.000471491 -0.001881366 -0.002281593 0.006852808 -0.002404865 -0.001016814 0.002954364 -0.005530228 -0.002628780 0.004206736 -0.004384295 0.003081588 -0.007751774 0.000035129 -0.001462072 -0.005665066 -0.004074938 0.000082795 -0.004090977 -0.000543674 0.004213147 0.074317942 0.016137090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1049.71894569746 -1049.71895939468 -0.000013697218 -1049.71895910107 0.000000293609 -1049.71895945543 -0.000000354355 -1049.71895946880 -0.000000013371 -1049.71895947336 -0.000000004562 -1049.71895947353 -0.000000000169 -1049.71895947351 0.000000000017 -1049.71895947 8 1.044902718872e+03 -5.876935559535e+03 2.071977049352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 V V V V V V V V V V V V V V V V -18.816531 -18.803632 -18.793688 -18.771190 -18.753200 -18.747406 -14.055274 -10.036932 -10.026237 -10.014277 -9.956438 -9.955749 -9.950037 -9.943108 -9.939559 -9.920414 -9.918920 -9.914073 -9.896725 -9.894756 -9.892210 -1.016779 -0.999042 -0.993762 -0.947277 -0.923303 -0.915782 -0.912401 -0.744115 -0.728978 -0.713806 -0.697016 -0.672253 -0.651542 -0.632467 -0.613685 -0.591780 -0.556442 -0.541443 -0.505595 -0.492473 -0.485650 -0.475178 -0.449871 -0.443597 -0.433281 -0.423634 -0.421959 -0.419342 -0.412715 -0.402984 -0.401032 -0.397314 -0.395631 -0.379756 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13235 0.85931 0.94740 0.89828 0.97921 1.24156 1.21222 0.16048 0.43901 0.41102 1.13238 0.85934 0.94592 0.89905 0.98888 1.16648 1.26172 0.19283 0.39984 0.47534 1.13243 0.85926 0.95455 0.89001 1.17377 1.04601 1.18985 0.38916 0.23195 0.39597 1.13252 0.85916 0.97387 0.86468 1.27827 1.04809 1.04974 0.44411 0.21410 0.38981 1.13253 0.85917 0.97576 0.85553 1.08317 1.23154 1.06331 0.32861 0.43820 0.28481 1.13253 0.85913 0.97677 0.86030 1.30659 1.02856 1.04283 0.42810 0.31688 0.26255 1.15915 0.83111 0.82937 0.73390 1.01610 0.98325 1.12007 0.17762 0.14156 0.42152 1.17434 0.81389 0.75186 0.39224 0.88812 0.90687 0.80237 -0.08829 -0.12590 0.17786 1.17421 0.81419 0.71904 0.69608 0.92811 0.87444 0.88837 0.19192 0.11891 0.13334 1.17428 0.81393 0.75112 0.38216 0.76694 0.91731 0.89592 0.02583 0.06618 0.20554 1.17421 0.81397 0.74643 0.39376 0.92110 0.80369 0.90038 0.02253 -0.04064 0.22227 1.17433 0.81410 0.75557 0.32553 0.83394 0.90478 0.83485 -0.01001 -0.07975 0.19551 1.17422 0.81412 0.72470 0.67558 0.90445 0.88693 0.90181 0.17548 0.12141 0.14854 1.17415 0.81436 0.72147 0.71758 0.94823 0.86641 0.93267 0.25330 0.15579 0.21223 1.17457 0.81378 0.79514 0.25068 0.81785 0.88725 0.75761 0.08483 0.08779 0.17382 1.17471 0.81395 0.80952 0.25370 0.81995 0.81043 0.78598 0.11962 0.07583 0.08519 1.17473 0.81392 0.81115 0.27233 0.85076 0.76107 0.79668 0.05776 0.11665 0.08920 1.17423 0.81423 0.72622 0.64211 0.85108 0.92880 0.90818 0.07739 0.19852 0.16357 1.17423 0.81441 0.72496 0.68395 0.87320 0.93728 0.89995 0.15712 0.22950 0.16556 1.17437 0.81433 0.75111 0.66811 0.79390 0.85785 0.97604 0.12399 0.13125 0.20588 1.17437 0.81434 0.75128 0.67024 0.84397 0.81057 0.97502 0.13437 0.13368 0.19889 0.51035 0.24933 0.50894 0.24303 0.48478 0.17396 0.50145 0.20831 0.50576 0.21149 0.50677 0.25597 0.50629 0.24983 0.50637 0.23006 0.50746 0.24975 0.50442 0.24259 0.50966 0.26826 0.51044 0.27122 0.50825 0.25144 0.51351 0.25864 0.50999 0.24713 0.51011 0.24726 0.51023 0.25213 0.51341 0.25528 0.51018 0.24986 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 34 35 36 37 38 39 40 O O O O O O N C C C 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 H H H H -0.280841 -0.321777 -0.262952 -0.254358 -0.252637 -0.214233 -0.413665 0.306637 -0.538610 0.000788 0.042300 0.251148 -0.527231 -0.796199 0.156678 0.251140 0.255769 -0.484339 -0.660161 -0.496833 -0.506733 0.240312 0.248023 0.341269 0.290234 0.282758 0.237267 0.243882 0.263573 0.242798 0.252990 0.222081 0.218342 0.240317 0.227849 0.242877 0.242627 0.237638 0.231308 0.239962 0.00000 7.20912855e-01 1.47691660e+00 -4.18572351e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8324 3.7539 -1.0639 4.3106 -98.3557 -105.2336 -128.9800 4.0319 -3.3481 3.4327 12.5007 5.6229 -18.1236 4.0319 -3.3481 3.4327 99.6623 -12.1742 14.1852 -24.1922 8.6165 -15.2706 21.1449 -0.2587 -20.5438 -20.6265 -4583.5986 -3740.6759 -407.6082 -178.3198 -33.6337 247.0383 -36.0060 52.8250 -80.5028 -1407.8761 -980.4200 -802.6784 57.6440 59.8030 -35.7501 0 -1049.7189595 9.96E-9 1.833E-5 9.293968,4.1804663,-13.4744344,2.9976497,-2.4892387,2.5521487 C01 [X(C14H19N1O6)] 0.7209129 1.4769166 -0.4185724 @ -0.000020293 -0.000018006 0.000029958 -0.000003790 0.000025120 0.000005021 0.000010106 0.000029606 0.000006549 -0.000011984 -0.000018868 0.000022514 -0.000053718 0.000019413 0.000058173 -0.000003227 -0.000023650 -0.000049297 -0.000018611 -0.000000032 0.000005239 0.000035345 -0.000011813 0.000029735 0.000000044 -0.000010876 -0.000019707 0.000009648 0.000017104 -0.000024565 -0.000027034 0.000006697 -0.000000066 0.000011018 -0.000009007 0.000002190 -0.000001103 -0.000001145 -0.000027029 -0.000008897 0.000002300 0.000002482 0.000012001 -0.000002251 -0.000033939 0.000067308 -0.000051706 -0.000042550 0.000029183 0.000059335 0.000015188 -0.000023630 -0.000024370 0.000019273 0.000001127 -0.000007770 0.000009027 0.000008476 -0.000000123 0.000001442 -0.000006308 -0.000016248 0.000011519 0.000007507 0.000005448 0.000002169 -0.000019408 0.000002253 0.000003173 0.000010506 -0.000003089 -0.000007535 0.000006163 0.000015561 0.000027312 -0.000009708 0.000005268 -0.000011049 0.000005474 0.000001744 -0.000009766 -0.000006251 0.000006371 -0.000009681 0.000002914 0.000002589 0.000000752 0.000000139 0.000001222 -0.000018381 -0.000003177 0.000015158 -0.000006203 0.000002302 -0.000000882 -0.000004039 -0.000006772 0.000001809 -0.000000533 -0.000003578 -0.000001046 0.000000195 0.000006642 -0.000004235 -0.000001443 0.000003379 -0.000002402 -0.000001726 0.000005070 -0.000002957 -0.000000082 -0.000004049 -0.000005743 0.000001084 0.000000617 -0.000005145 0.000005045 -0.000003429 0.000004366 0.000009551 278.1528999999998 AuxInfo=1/0/N:19,14,21,20,18,9,13,12,8,17,16,11,10,15,7,6,5,4,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40OOOO1O1O1NC3CC3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s7s8;s7s10;s9;s12;s2s4s11;s3s5s13;s1s6;s17;s18;s2;s3;s9;s9;s7;s13;s13;s14;s14;s14;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000232158 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H19NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1528999999998 0 1 AuxInfo=1/0/N:19,14,21,20,18,9,13,12,8,17,16,11,10,15,7,6,5,4,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40OOOO1O1O1NC3CC3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s7s8;s7s10;s9;s12;s2s4s11;s3s5s13;s1s6;s17;s18;s2;s3;s9;s9;s7;s13;s13;s14;s14;s14;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1231.inp" -scrdir="/scratch/" chk=000232158-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 000232158 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 16 16 16 16 16 16 14 12 12 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 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 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| 0.000155 0.000045 0.106650 0.027355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.227328e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1710.3367830275 248 580 248 79 79 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 40 40 40 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 0 0 0 0 0 0 0 278.1528999999998 AuxInfo=1/0/N:19,14,21,20,18,9,13,12,8,17,16,11,10,15,7,6,5,4,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40OOOO1O1O1NC3CC3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s7s8;s7s10;s9;s12;s2s4s11;s3s5s13;s1s6;s17;s18;s2;s3;s9;s9;s7;s13;s13;s14;s14;s14;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.944009 0.000000 6.230459 6.966219 0.000000 5.672064 2.349549 4.975776 0.000000 5.117733 7.239899 2.327427 5.284339 0.000000 2.350070 6.547155 4.880382 5.900291 4.367738 0.000000 3.589807 2.688893 6.852614 3.680950 6.609507 4.608608 0.000000 2.548894 3.739558 4.933073 3.123751 4.353413 3.248449 2.285639 0.000000 3.196092 4.638631 3.748996 3.201840 2.904757 3.366529 3.754004 1.506585 0.000000 1.419264 4.530908 5.933756 4.449783 5.173491 2.800636 2.228979 1.429126 2.630135 0.000000 3.644467 2.356299 5.655391 2.429898 5.464229 4.355398 1.404455 1.416624 2.623834 2.259344 0.000000 2.480919 4.062086 7.023057 4.719696 6.495639 3.825637 1.383300 2.331473 3.791906 1.410601 2.289890 0.000000 4.100189 5.078283 2.399675 3.421018 2.480081 3.284345 4.523159 2.538165 1.550286 3.584851 3.370276 4.654316 0.000000 3.139049 5.149463 8.365066 6.145655 7.792647 4.567889 2.545930 3.799110 5.211436 2.637320 3.728475 1.498252 6.038769 0.000000 5.041793 1.419863 5.672297 1.258833 5.824404 5.518618 2.496560 2.598617 3.269262 3.690195 1.451761 3.666166 3.729629 5.020150 0.000000 5.038410 6.432134 1.399916 4.492993 1.253982 4.025975 5.989659 3.869182 2.538731 4.829043 4.805307 6.031658 1.516199 7.380266 5.050121 0.000000 1.425371 6.773089 5.670741 6.236263 4.672116 1.244324 4.570333 3.247495 3.477286 2.449496 4.459536 3.547514 3.896664 4.142819 5.765512 4.599069 0.000000 2.400740 8.191644 6.573360 7.592427 5.244260 2.479355 5.914678 4.588593 4.626221 3.737169 5.853511 4.772625 5.094993 5.101983 7.168102 5.476814 1.517140 0.000000 3.768885 9.283647 6.795033 8.600195 5.712257 2.919931 7.071957 5.739004 5.646394 4.979594 6.985403 5.963184 5.746078 6.217574 8.244568 5.921109 2.545885 1.539573 0.000000 7.350624 1.477991 7.485709 2.735926 7.997744 7.817864 4.166298 5.016758 5.666373 5.948642 3.713567 5.539867 5.934780 6.602692 2.445014 7.144078 8.124298 9.551244 10.608641 0.000000 7.344880 8.375358 1.482167 6.281689 2.727116 5.941224 8.279467 6.265457 4.960883 7.216830 7.068230 8.385194 3.771078 9.705920 7.066843 2.438742 6.669952 7.337502 7.387661 8.820476 0.000000 2.820317 5.627039 4.040635 4.268131 2.584340 3.130366 4.402894 2.151475 1.104444 2.772605 3.479097 4.119189 2.175224 5.392839 4.295990 2.671845 2.975706 3.851425 4.913906 6.707144 5.043363 0.000000 4.068523 4.485863 3.985263 2.753616 3.103368 4.468490 4.132829 2.149371 1.104550 3.408447 2.862905 4.411572 2.169936 5.865122 3.102066 2.853461 4.507444 5.561879 6.636674 5.325335 5.098915 1.778196 0.000000 4.542558 2.376193 7.629753 4.002170 7.534182 5.529927 1.019531 3.256041 4.678515 3.223093 2.133303 2.156857 5.369879 2.869234 2.744251 6.855329 5.527793 6.860166 7.994120 3.774692 9.079778 5.386619 4.951015 0.000000 3.767275 5.408680 2.784731 4.127604 3.047826 2.429484 4.477810 2.708100 2.185547 3.384644 3.581349 4.412987 1.107268 5.658534 4.183156 2.130735 3.299109 4.561458 5.042354 6.383342 4.127174 2.594019 3.082015 5.334695 0.000000 4.880755 4.481969 2.512899 2.707560 3.269535 4.114927 4.488689 2.884020 2.200183 4.098967 3.248367 4.924814 1.103082 6.349396 3.200203 2.150561 4.805655 6.099274 6.745100 5.149151 3.965360 3.092110 2.469313 5.187560 1.782963 0.000000 3.936482 5.223690 9.190314 6.475656 8.542856 5.601036 2.865248 4.413569 5.849842 3.386532 4.142884 2.169793 6.817173 1.106214 5.298974 8.168612 5.089673 5.956636 7.156976 6.618646 10.540099 6.053649 6.351764 2.917612 6.557144 7.067130 0.000000 3.851461 5.358206 8.636733 6.521632 8.321314 4.788513 2.944071 4.386302 5.804186 3.321836 4.180181 2.169896 6.400371 1.106728 5.369888 7.785504 4.588786 5.601770 6.513939 6.760110 10.008280 6.073023 6.522515 3.064246 5.887278 6.622140 1.787727 0.000000 2.734602 6.096967 8.522686 6.836154 7.742750 4.305318 3.424484 4.142500 5.395401 2.775306 4.411706 2.134499 6.254448 1.101826 5.798337 7.468084 3.663977 4.356994 5.468070 7.567699 9.779861 5.354218 6.131434 3.902161 5.809015 6.735463 1.784325 1.784117 0.000000 2.498850 8.426899 7.575856 8.085651 6.208155 3.247144 5.971267 4.983539 5.266831 3.897034 6.135482 4.699725 5.921236 4.734848 7.525799 6.436073 2.140931 1.105107 2.206335 9.841943 8.393706 4.530883 6.154327 6.852518 5.409682 6.875836 5.488767 5.280788 3.830472 0.000000 2.725057 8.366090 6.389736 7.543592 4.733383 3.072801 6.249594 4.658281 4.427599 4.021841 6.011668 5.205667 5.026402 5.700554 7.247414 5.198313 2.124217 1.108502 2.190581 9.673109 7.031441 3.474839 5.228334 7.233285 4.706610 6.087909 6.460046 6.338175 5.002042 1.763922 0.000000 4.048672 9.368723 7.276064 8.898783 6.471396 3.032073 7.079290 6.035641 6.151314 5.156200 7.153192 5.938263 6.162526 6.008987 8.440336 6.503129 2.848695 2.195020 1.103863 10.716361 7.960276 5.562898 7.201342 7.929858 5.319966 7.072900 6.990794 6.131947 5.259209 2.562437 3.112901 0.000000 4.570845 10.264660 7.602528 9.545904 6.341538 3.997959 8.013861 6.659914 6.501756 5.875935 7.940049 6.857217 6.674614 7.023999 9.210626 6.712626 3.494917 2.182475 1.103867 11.597881 8.053225 5.665763 7.430981 8.939193 6.042838 7.709457 7.897693 7.370660 6.180633 2.559001 2.510794 1.790086 0.000000 4.149376 9.241893 5.956526 8.334094 5.014721 2.769429 7.253006 5.703474 5.382163 5.194541 6.978518 6.292112 5.229859 6.753766 8.120001 5.208911 2.785114 2.189443 1.102874 10.486587 6.443361 4.683802 6.363462 8.198551 4.519722 6.228579 7.738048 7.017876 6.133508 3.118951 2.564655 1.780530 1.791734 0.000000 7.973024 2.058086 8.511243 3.805496 9.033075 8.528727 4.556249 5.793660 6.600177 6.557038 4.414002 5.934066 6.905068 6.801766 3.332230 8.170479 8.806954 10.235737 11.304863 1.099518 9.867290 7.617154 6.316214 3.935517 7.265816 6.141560 6.695682 6.868123 7.833030 10.443150 10.423448 11.339883 12.299840 11.247978 0.000000 7.667279 2.130210 6.997751 2.709145 7.816127 7.805097 4.668351 5.258153 5.742385 6.287135 4.060284 6.002882 5.719199 7.128927 2.729617 6.855376 8.269551 9.734001 10.671389 1.103213 8.305478 6.831917 5.445447 4.378289 6.146385 4.799226 7.286550 7.193992 8.068904 10.126842 9.876614 10.761290 11.692083 10.447318 1.815763 0.000000 7.642732 2.129859 7.596306 2.721101 7.943681 8.254004 4.683192 5.255037 5.726957 6.287263 4.069075 6.011632 6.124171 7.141064 2.737872 7.201798 8.474449 9.838511 10.964798 1.103167 8.847331 6.727198 5.184746 4.398556 6.733686 5.371619 7.094770 7.440648 8.051077 10.138611 9.839518 11.173603 11.909606 10.830059 1.815426 1.795979 0.000000 7.210845 9.009158 2.133840 7.003288 2.708076 5.690202 8.603405 6.517276 5.220442 7.292877 7.478181 8.533142 4.110950 9.768929 7.670500 2.727088 6.377947 6.851191 6.734931 9.586277 1.103302 5.090923 5.507683 9.464418 4.277899 4.544694 10.650425 10.077697 9.722014 7.938011 6.528665 7.345472 7.311289 5.736447 10.619222 9.125697 9.647737 0.000000 8.178360 8.771763 2.058102 6.719736 3.793155 6.622983 8.864707 6.990602 5.781731 7.967721 7.663402 9.053582 4.455797 10.367715 7.543883 3.317982 7.468859 8.199234 8.154722 9.099377 1.099108 5.982296 5.918598 9.601801 4.722354 4.443269 11.220680 10.580157 10.499405 9.261786 7.978776 8.635096 8.850721 7.175296 10.122135 8.467398 9.175650 1.816827 0.000000 7.690642 8.534534 2.132808 6.308976 2.717576 6.567554 8.582102 6.507298 5.097588 7.545147 7.297790 8.740388 4.143563 10.112551 7.203489 2.739217 7.153622 7.772119 7.957547 8.902341 1.103162 5.145742 5.016610 9.380786 4.724447 4.317494 10.874276 10.509793 10.195324 8.797476 7.328692 8.626477 8.563454 7.062631 9.981129 8.438363 8.791694 1.796645 1.816419 0.000000 C14H19NO6 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 0 0 0 0 0 0 0 278.1528999999998 AuxInfo=1/0/N:19,14,21,20,18,9,13,12,8,17,16,11,10,15,7,6,5,4,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40OOOO1O1O1NC3CC3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s7s8;s7s10;s9;s12;s2s4s11;s3s5s13;s1s6;s17;s18;s2;s3;s9;s9;s7;s13;s13;s14;s14;s14;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2883036 0.2292930 0.1349831 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= 13530 NPrTT= 69133 LenC2= 11542 LenP2D= 35892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.87D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 241 241 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1049.23863990091 -1048.99305967793 0.245580222986 -1049.49819139023 -0.505131712308 -1049.59429718389 -0.096105793654 -1049.70734316958 -0.113045985694 -1049.71695103918 -0.009607869603 -1049.71835223407 -0.001401194889 -1049.71863501261 -0.000282778539 -1049.71867064953 -0.000035636921 -1049.71867495838 -0.000004308844 -1049.71890955169 -0.000234593313 -1049.71890990097 -0.000000349280 -1049.71890991268 -0.000000011712 -1049.71891008719 -0.000000174503 -1049.71891011597 -0.000000028786 -1049.71891011813 -0.000000002156 -1049.71891011825 -0.000000000126 -1049.71891011828 -0.000000000028 -1049.71891011827 0.000000000008 -1049.71891012 19 1.044903021801e+03 -5.876935843478e+03 2.071977128530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409956. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.79D+02 1.26D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.55D+02 4.19D+00. 120 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 7.81D-01 6.40D-02. 120 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 3.16D-04 1.61D-03. 80 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.90D-08 1.90D-05. 9 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 4.93D-12 1.84D-07. 1 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.21D-15 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 570 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.470 -10.178 213.052 7.739 -1.193 122.234 341.385 -21.410 381.471 30.059 -8.910 235.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3401.100S 2017-12-20T14:51:19.000+01:00 -18.81654 -18.80363 -18.79370 -18.77118 -18.75321 -18.74740 -14.05527 -10.03693 -10.02624 -10.01428 -9.95642 -9.95574 -9.95004 -9.94310 -9.93956 -9.92041 -9.91890 -9.91407 -9.89671 -9.89475 -9.89221 -1.01678 -0.99904 -0.99376 -0.94728 -0.92331 -0.91579 -0.91239 -0.74411 -0.72898 -0.71380 -0.69701 -0.67225 -0.65154 -0.63247 -0.61368 -0.59178 -0.55644 -0.54144 -0.50559 -0.49247 -0.48565 -0.47518 -0.44987 -0.44359 -0.43328 -0.42363 -0.42196 -0.41934 -0.41271 -0.40299 -0.40103 -0.39732 -0.39563 -0.37976 -0.37216 -0.37057 -0.36826 -0.36423 -0.35712 -0.35139 -0.34100 -0.33844 -0.32961 -0.32798 -0.32091 -0.31603 -0.30915 -0.30876 -0.29114 -0.28768 -0.27520 -0.25315 -0.24463 -0.23939 -0.22721 -0.21825 -0.21255 -0.19705 -0.07048 -0.05544 -0.03053 0.01372 0.03079 0.04962 0.06064 0.06672 0.07137 0.08459 0.09110 0.09975 0.10334 0.11860 0.12520 0.13322 0.13744 0.14296 0.14572 0.15202 0.15816 0.16159 0.16624 0.16929 0.17019 0.17274 0.17426 0.17678 0.17946 0.18146 0.18738 0.18878 0.19268 0.19772 0.20437 0.20785 0.21604 0.22979 0.22993 0.23830 0.23957 0.25097 0.25226 0.26056 0.26397 0.26746 0.27178 0.28097 0.28352 0.28511 0.29256 0.29446 0.30398 0.31147 0.31876 0.32460 0.32988 0.33406 0.34698 0.35273 0.36371 0.37088 0.37739 0.39253 0.39963 0.41102 0.41276 0.42784 0.43622 0.44689 0.45548 0.46402 0.46505 0.48220 0.48311 0.49535 0.50337 0.51496 0.52406 0.52634 0.53656 0.54228 0.55769 0.57746 0.60067 0.61047 0.65542 0.66133 0.66964 0.69859 0.70161 0.71183 0.72772 0.73023 0.75010 0.76132 0.76613 0.80090 0.81300 0.81527 0.82207 0.83309 0.85283 0.85578 0.85842 0.87382 0.87988 0.88742 0.89614 0.90360 0.91620 0.92074 0.96639 0.98699 0.99825 1.01577 1.03446 1.04025 1.04407 1.04689 1.05366 1.05890 1.06461 1.08102 1.08734 1.09261 1.09878 1.10650 1.11189 1.12143 1.14667 1.16722 1.18826 1.23468 1.25545 1.26688 1.28908 1.29920 1.35269 1.36079 1.45207 1.46990 1.64425 1.69629 1.70377 1.73360 1.74899 1.78453 22.32311 22.38414 22.42583 22.49019 22.50934 22.51418 22.56370 22.58397 22.62422 22.64173 22.65449 22.68119 22.69076 22.77929 31.48678 41.51240 41.51315 41.53088 41.54962 41.55842 41.56451 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 34 35 36 37 38 39 40 O O O O O O N C C C 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 H H H H -0.280915 -0.321751 -0.262906 -0.254302 -0.252589 -0.214300 -0.413679 0.306919 -0.538867 0.001031 0.042248 0.251102 -0.526966 -0.796172 0.156550 0.250958 0.255869 -0.484405 -0.660136 -0.496882 -0.506791 0.240254 0.248034 0.341268 0.290146 0.282687 0.237259 0.243852 0.263576 0.242810 0.252999 0.222077 0.218340 0.240312 0.227863 0.242893 0.242645 0.237669 0.231323 0.239981 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 19 20 21 O O O O O O N C C C C C C C C C C C C C C -0.280915 -0.321751 -0.262906 -0.254302 -0.252589 -0.214300 -0.072411 0.306919 -0.050579 0.001031 0.042248 0.251102 0.045868 -0.051486 0.156550 0.250958 0.255869 0.011403 0.020592 0.216520 0.202182 0.00000 -8.65161699e-01 -1.38351060e+00 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