Gaussian 09 GINC-KIMIK2028 CBGUSER 000282360 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,6,8,5,4,10,7,11,9,12,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OO1NCCCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7s8;s7;s3s10;s1s2s4;s10;s11;s13;s14s15;s1;s17;s4;s5;s5;s6;s6;s8;s8;s3;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25528.inp" -scrdir="/scratch/" chk=000282360.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 000282360 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 16 16 14 12 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 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 13 13 14 14 15 15 16 17 17 17 18 18 18 12 17 12 9 11 26 5 6 12 19 7 20 21 8 22 23 9 10 9 24 25 11 13 14 15 27 16 28 16 29 30 18 31 32 33 34 35 1.3785 1.4622 1.208 1.411 1.4093 0.9996 1.5479 1.5418 1.5208 1.1213 1.4835 1.112 1.1111 1.5408 1.1083 1.1072 1.3898 1.4403 1.4852 1.1062 1.1183 1.4396 1.4054 1.4073 1.3861 1.087 1.3854 1.0842 1.4178 1.0878 1.0889 1.5144 1.1049 1.1045 1.0957 1.1009 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 9 11 5 5 5 6 6 12 4 4 4 7 7 20 4 4 4 8 8 22 5 5 9 6 6 6 9 9 24 3 3 7 7 7 11 3 3 10 1 1 2 10 10 15 11 11 16 13 13 16 14 14 15 1 1 1 18 18 31 17 17 17 33 33 34 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 11 26 26 6 12 19 12 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 10 10 9 24 25 24 25 25 7 8 8 11 13 13 10 14 14 2 4 4 15 27 27 16 28 28 16 29 29 15 30 30 18 31 32 31 32 32 33 34 35 34 35 35 118.2261 107.9049 126.1298 125.9291 112.278 109.7405 108.1323 110.3658 108.8041 107.3667 111.6221 109.8369 109.1782 110.6927 109.4833 105.853 112.6969 108.4908 109.8909 109.541 109.3052 106.737 123.2675 128.9526 107.7709 109.3474 110.2181 109.0854 112.1902 109.4004 106.5228 109.631 124.8629 125.4927 106.7615 134.2295 119.009 107.9308 130.1103 121.9585 121.5797 108.1026 130.2793 118.8124 119.8484 121.3392 117.2047 121.0637 121.7315 121.4218 120.0013 118.5769 121.5936 119.7886 118.6177 109.6895 100.9116 108.5505 113.3234 112.6505 110.9905 111.6134 111.1277 111.5712 107.5473 107.9073 106.8458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 17 17 12 12 12 11 11 26 26 9 9 26 26 6 6 6 12 12 12 19 19 19 5 5 5 12 12 12 19 19 19 5 5 6 6 19 19 4 4 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 10 10 5 5 9 9 6 6 24 24 25 25 7 7 13 13 7 7 11 11 3 3 10 10 10 10 27 27 11 11 28 28 13 13 29 29 1 1 1 31 31 31 32 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 12 12 17 17 17 9 9 9 9 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 2 4 18 31 32 7 8 7 8 10 14 10 14 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 1 2 1 2 1 2 9 10 9 10 9 10 9 24 25 9 24 25 9 24 25 3 8 3 8 11 13 11 13 3 7 3 7 3 7 3 14 3 14 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 33 34 35 33 34 35 33 34 35 5.2459 -176.7886 77.5925 -162.5904 -45.8791 0.196 -178.5329 178.105 -0.6239 -0.2885 179.951 -178.2029 2.0367 -40.531 -163.6972 80.6487 82.6018 -40.5644 -156.2185 -160.5771 76.2567 -39.3974 59.2162 -62.2612 -178.6152 -63.5645 174.9581 58.6041 178.8713 57.3939 -58.9601 67.956 -114.3161 -167.7917 9.9362 -49.3449 128.3831 13.2382 -167.9828 135.9164 -45.3046 -107.764 71.015 -45.4847 -169.2564 74.1201 75.3946 -48.3772 -165.0007 -167.9827 68.2455 -48.3779 178.979 -2.302 -0.024 178.6951 -179.0806 0.9611 -0.1527 179.8891 -163.2363 18.2342 -40.6344 140.8361 77.3532 -101.1763 0.272 -179.9439 -179.7622 0.0219 179.9286 -0.0514 -0.0257 179.9943 179.7277 -0.301 -0.0036 179.9676 0.0126 -179.9811 179.9923 -0.0014 -0.0103 179.9733 -179.9813 0.0023 0.006 -179.9778 179.9998 0.016 171.6296 -68.3197 50.8141 59.7149 179.7656 -61.1006 -67.342 52.7087 171.8424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9271 LenP2D= 30421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.02D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00301 0.00549 0.00631 0.00808 0.01234 0.01309 0.01502 0.01636 0.01737 0.01755 0.01969 0.01990 0.02043 0.02078 0.02113 0.02151 0.02173 0.02267 0.03041 0.03336 0.04132 0.04340 0.04486 0.04854 0.05110 0.05209 0.05463 0.05659 0.05713 0.05811 0.05931 0.06211 0.08229 0.08278 0.08904 0.08957 0.09558 0.11553 0.11730 0.13758 0.14963 0.15383 0.15905 0.15998 0.16000 0.16001 0.16003 0.16006 0.16081 0.17685 0.20128 0.21907 0.22014 0.22686 0.23589 0.23992 0.24263 0.24570 0.24961 0.25768 0.26417 0.27700 0.28486 0.29424 0.30912 0.31058 0.31672 0.32049 0.32413 0.32510 0.32815 0.32894 0.33031 0.33099 0.33153 0.33284 0.33665 0.33947 0.34173 0.34341 0.34960 0.35100 0.35204 0.35309 0.35805 0.37302 0.39540 0.41421 0.41940 0.42560 0.43031 0.44207 0.44806 0.46898 0.47999 0.48848 0.52284 0.86707 RFO step: Lambda=-6.50222077D-08. 1 2 0.00043881 0.00000014 0.00000018 0.00000016 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.63922 2.82854 2.37119 2.65800 2.64990 1.92317 2.94975 2.93327 2.89687 2.09685 2.85160 2.08721 2.09682 2.93715 2.09176 2.08685 2.63574 2.74024 2.84024 2.09494 2.09282 2.72768 2.68270 2.66639 2.66394 2.07145 2.66756 2.07133 2.69467 2.07099 2.07098 2.89367 2.08212 2.08681 2.09008 2.08392 2.08538 2.03765 1.90767 2.18345 2.19201 1.94584 1.95943 1.87681 1.93458 1.89934 1.84310 1.92688 1.90710 1.89080 1.94376 1.93188 1.86154 1.97156 1.87703 1.91766 1.90936 1.90377 1.88234 2.14288 2.26691 1.87339 1.91220 1.90771 1.90159 1.94205 1.93082 1.86860 1.90508 2.17671 2.20118 1.86949 2.33892 2.07476 1.86914 2.27928 2.13476 2.14255 1.93684 2.20283 2.07784 2.10418 2.10116 2.05149 2.12327 2.10842 2.11342 2.09036 2.07941 2.11409 2.08472 2.08437 1.92957 1.80708 1.89422 1.95767 1.94430 1.92550 1.91524 1.93352 1.93616 1.88913 1.89074 1.89789 0.05560 -3.13052 1.49147 -2.69180 -0.64585 -0.00267 -3.12320 3.12739 0.00686 0.00021 -3.14072 -3.12978 0.01248 -0.80151 -2.94496 1.31655 1.38116 -0.76229 -2.78397 -2.88215 1.25759 -0.76409 1.06522 -1.04340 -3.08785 -1.13123 3.04333 0.99889 3.13241 1.02379 -1.02066 0.87691 -2.31109 3.06575 -0.12225 -1.16325 1.93193 0.30706 -2.83849 2.42894 -0.71661 -1.78643 1.35120 -0.73281 -2.86504 1.38170 1.35732 -0.77491 -2.81135 -2.87072 1.28025 -0.75620 -3.14078 -0.02062 0.00399 3.12415 3.14127 0.00384 -0.00381 -3.14124 -2.93822 0.22800 -0.82665 2.33957 1.24820 -1.86876 0.00221 -3.13999 3.14038 -0.00181 3.13734 -0.00569 0.00030 3.14045 -3.14043 -0.00016 0.00192 -3.14100 0.00102 3.14159 -3.13913 0.00144 -0.00056 3.14076 -3.14083 0.00048 -0.00091 3.14096 -3.14148 0.00038 3.05678 -1.14145 0.96817 1.04951 3.13447 -1.03910 -1.11865 0.96631 3.07592 0.00002 0.00003 0.00004 0.00001 0.00002 -0.00003 0.00005 -0.00002 -0.00007 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00009 0.00001 0.00007 -0.00004 -0.00003 0.00002 0.00006 -0.00001 -0.00008 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00001 -0.00002 0.00001 0.00008 -0.00015 -0.00010 0.00009 0.00009 -0.00002 0.00005 -0.00001 -0.00007 -0.00002 0.00004 0.00000 0.00008 -0.00007 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00001 -0.00005 0.00002 0.00008 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00011 0.00005 -0.00002 0.00003 -0.00001 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-0.00061 -0.00015 -0.00013 -0.00016 -0.00025 -0.00023 -0.00025 -0.00005 -0.00002 -0.00005 0.00033 0.00032 0.00022 0.00029 0.00027 0.00017 0.00025 0.00023 0.00013 -0.00111 -0.00096 -0.00116 -0.00101 -0.00122 -0.00107 -0.00013 -0.00024 -0.00032 -0.00042 -0.00029 -0.00040 -0.00025 -0.00019 -0.00021 -0.00016 -0.00010 -0.00012 -0.00010 -0.00004 -0.00006 -0.00034 0.00018 -0.00026 0.00027 0.00010 0.00030 0.00000 0.00020 0.00063 0.00003 0.00061 0.00001 0.00064 0.00003 0.00025 0.00018 0.00008 0.00001 -0.00017 -0.00012 0.00005 0.00010 -0.00016 -0.00008 -0.00007 0.00001 -0.00005 -0.00003 -0.00010 -0.00009 0.00007 0.00010 -0.00001 0.00002 -0.00001 -0.00004 -0.00003 -0.00005 -0.00062 -0.00052 -0.00048 -0.00055 -0.00045 -0.00041 -0.00068 -0.00058 -0.00055 0.00006 0.00007 0.00013 -0.00001 0.00001 -0.00003 0.00014 -0.00007 -0.00018 0.00003 -0.00005 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00006 -0.00004 -0.00003 0.00002 -0.00002 0.00003 -0.00002 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00007 -0.00003 -0.00007 0.00000 -0.00002 0.00002 0.00004 -0.00002 -0.00012 -0.00003 0.00003 0.00010 -0.00003 -0.00018 0.00014 0.00009 -0.00003 0.00000 -0.00007 0.00007 -0.00004 0.00001 -0.00001 0.00005 0.00003 -0.00003 0.00000 -0.00002 -0.00004 -0.00001 -0.00010 0.00007 0.00010 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00017 0.00015 0.00003 0.00002 0.00005 -0.00007 0.00002 0.00005 -0.00007 0.00000 -0.00005 0.00004 -0.00001 -0.00004 0.00005 0.00009 -0.00006 -0.00008 -0.00005 0.00000 0.00009 -0.00015 0.00001 -0.00006 0.00013 -0.00006 0.00014 -0.00027 -0.00010 -0.00023 -0.00027 -0.00023 0.00088 0.00012 0.00083 0.00007 -0.00077 -0.00054 -0.00072 -0.00049 0.00011 0.00013 0.00014 0.00009 0.00010 0.00012 0.00013 0.00015 0.00016 0.00007 0.00006 -0.00002 0.00009 0.00007 0.00000 -0.00003 -0.00005 -0.00013 -0.00009 0.00008 -0.00008 0.00010 0.00000 0.00017 -0.00022 -0.00033 -0.00040 -0.00051 -0.00035 -0.00046 -0.00018 -0.00002 -0.00011 -0.00013 0.00003 -0.00006 -0.00007 0.00009 0.00000 -0.00070 0.00007 -0.00061 0.00016 0.00023 0.00043 0.00014 0.00033 0.00102 0.00013 0.00089 0.00001 0.00100 0.00011 0.00039 0.00018 0.00023 0.00002 -0.00017 -0.00012 0.00005 0.00009 -0.00034 -0.00020 -0.00007 0.00007 -0.00006 -0.00005 -0.00011 -0.00010 0.00006 0.00013 -0.00008 -0.00001 0.00000 -0.00007 0.00000 -0.00007 -0.00055 -0.00049 -0.00035 -0.00051 -0.00044 -0.00030 -0.00059 -0.00052 -0.00038 2.63927 2.82861 2.37132 2.65799 2.64992 1.92314 2.94990 2.93320 2.89669 2.09688 2.85156 2.08719 2.09683 2.93717 2.09173 2.08686 2.63574 2.74023 2.84027 2.09491 2.09282 2.72774 2.68266 2.66636 2.66395 2.07143 2.66759 2.07130 2.69462 2.07099 2.07096 2.89368 2.08214 2.08680 2.09009 2.08385 2.08535 2.03758 1.90766 2.18343 2.19203 1.94588 1.95941 1.87668 1.93455 1.89937 1.84320 1.92686 1.90692 1.89094 1.94386 1.93185 1.86154 1.97149 1.87710 1.91762 1.90936 1.90376 1.88239 2.14290 2.26688 1.87339 1.91218 1.90768 1.90158 1.94195 1.93089 1.86869 1.90510 2.17671 2.20118 1.86949 2.33895 2.07474 1.86913 2.27930 2.13475 2.14238 1.93699 2.20286 2.07786 2.10424 2.10109 2.05150 2.12332 2.10836 2.11342 2.09031 2.07945 2.11408 2.08468 2.08442 1.92967 1.80702 1.89414 1.95762 1.94430 1.92559 1.91509 1.93353 1.93610 1.88926 1.89068 1.89803 0.05533 -3.13062 1.49125 -2.69207 -0.64608 -0.00179 -3.12307 3.12822 0.00694 -0.00057 -3.14125 -3.13050 0.01199 -0.80140 -2.94483 1.31669 1.38124 -0.76219 -2.78385 -2.88202 1.25774 -0.76393 1.06529 -1.04335 -3.08787 -1.13114 3.04340 0.99888 3.13238 1.02374 -1.02078 0.87682 -2.31101 3.06567 -0.12216 -1.16325 1.93211 0.30685 -2.83882 2.42855 -0.71712 -1.78678 1.35074 -0.73300 -2.86506 1.38159 1.35719 -0.77488 -2.81141 -2.87079 1.28034 -0.75620 -3.14149 -0.02055 0.00338 3.12431 3.14150 0.00427 -0.00368 -3.14091 -2.93720 0.22813 -0.82576 2.33958 1.24920 -1.86865 0.00259 -3.13981 3.14061 -0.00180 3.13718 -0.00581 0.00034 3.14054 -3.14076 -0.00036 0.00185 -3.14093 0.00097 3.14154 -3.13924 0.00134 -0.00050 3.14089 -3.14092 0.00047 -0.00090 3.14089 -3.14148 0.00031 3.05623 -1.14193 0.96782 1.04900 3.13403 -1.03940 -1.11924 0.96579 3.07554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000011 0.002266 0.000439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.336540e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 13 13 14 14 15 15 16 17 17 17 18 18 18 12 17 12 9 11 26 5 6 12 19 7 20 21 8 22 23 9 10 9 24 25 11 13 14 15 27 16 28 16 29 30 18 31 32 33 34 35 1.3966 1.4968 1.2548 1.4066 1.4023 1.0177 1.5609 1.5522 1.533 1.1096 1.509 1.1045 1.1096 1.5543 1.1069 1.1043 1.3948 1.4501 1.503 1.1086 1.1075 1.4434 1.4196 1.411 1.4097 1.0962 1.4116 1.0961 1.426 1.0959 1.0959 1.5313 1.1018 1.1043 1.106 1.1028 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 9 9 11 5 5 5 6 6 12 4 4 4 7 7 20 4 4 4 8 8 22 5 5 9 6 6 6 9 9 24 3 3 7 7 7 11 3 3 10 1 1 2 10 10 15 11 11 16 13 13 16 14 14 15 1 1 1 18 18 31 17 17 17 33 33 34 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 11 26 26 6 12 19 12 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 10 10 9 24 25 24 25 25 7 8 8 11 13 13 10 14 14 2 4 4 15 27 27 16 28 28 16 29 29 15 30 30 18 31 32 31 32 32 33 34 35 34 35 35 116.7489 109.3013 125.1023 125.5928 111.4884 112.2669 107.533 110.8434 108.824 105.6018 110.4023 109.2685 108.3348 111.3695 110.6886 106.6581 112.9619 107.5458 109.8739 109.398 109.0777 107.85 122.7777 129.8846 107.3374 109.561 109.304 108.9529 111.2712 110.6276 107.0627 109.1529 124.7164 126.1185 107.114 134.0104 118.8751 107.0938 130.5932 122.313 122.7591 110.9725 126.2131 119.0515 120.5609 120.3876 117.5417 121.6545 120.8037 121.0899 119.7689 119.1412 121.1287 119.4455 119.4258 110.5565 103.5383 108.5307 112.1663 111.4004 110.3228 109.7353 110.7825 110.9338 108.2391 108.3312 108.7412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 17 17 12 12 12 11 11 26 26 9 9 26 26 6 6 6 12 12 12 19 19 19 5 5 5 12 12 12 19 19 19 5 5 6 6 19 19 4 4 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 10 10 5 5 9 9 6 6 24 24 25 25 7 7 13 13 7 7 11 11 3 3 10 10 10 10 27 27 11 11 28 28 13 13 29 29 1 1 1 31 31 31 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 12 12 17 17 17 9 9 9 9 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 2 4 18 31 32 7 8 7 8 10 14 10 14 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 1 2 1 2 1 2 9 10 9 10 9 10 9 24 25 9 24 25 9 24 25 3 8 3 8 11 13 11 13 3 7 3 7 3 7 3 14 3 14 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 33 34 35 33 34 35 33 34 3.1855 -179.3655 85.4552 -154.229 -37.0045 -0.1529 -178.946 179.1865 0.3933 0.012 -179.9497 -179.3233 0.715 -45.9233 -168.7338 75.4326 79.1344 -43.6761 -159.5097 -165.1349 72.0546 -43.779 61.0326 -59.7826 -176.9205 -64.8149 174.3699 57.232 179.4738 58.6586 -58.4793 50.2431 -132.4159 175.6544 -7.0045 -66.6496 110.6915 17.5934 -162.6335 139.1682 -41.0588 -102.3549 77.4182 -41.9871 -164.1546 79.1656 77.7686 -44.3988 -161.0787 -164.4799 73.3526 -43.3272 -179.9536 -1.1816 0.2288 179.0008 179.9815 0.2201 -0.2184 -179.9798 -168.3478 13.0635 -47.3636 134.0477 71.5167 -107.072 0.1264 -179.908 179.9304 -0.104 179.7565 -0.3261 0.0169 179.9343 -179.9333 -0.0094 0.11 -179.9661 0.0586 179.9997 -179.8589 0.0822 -0.0319 179.9524 -179.9566 0.0278 -0.0521 179.9636 -179.9936 0.022 175.1406 -65.4001 55.4719 60.1324 179.5918 -59.5363 -64.0938 55.3655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13234 0.85932 0.94603 0.89043 1.13787 1.10823 1.19821 0.32859 0.27652 0.38894 1.13242 0.85923 0.97144 0.83237 1.14760 1.18637 1.08611 0.39166 0.39326 0.20468 1.15911 0.83113 0.82117 0.74986 1.02285 1.02816 1.07652 0.24391 0.23843 0.31524 1.17428 0.81403 0.72008 0.63075 0.87942 0.87292 0.88561 0.10570 0.01051 0.11385 1.17421 0.81416 0.71899 0.67003 0.87298 0.90634 0.91387 0.09989 0.18818 0.18336 1.17428 0.81424 0.72088 0.64954 0.89986 0.87631 0.88671 0.17243 0.12654 0.12711 1.17420 0.81387 0.73803 0.40044 0.88969 0.88598 0.87480 -0.01805 0.00092 0.08899 1.17419 0.81422 0.71732 0.65453 0.89645 0.89708 0.90880 0.14681 0.16072 0.16991 1.17434 0.81395 0.75237 0.35154 0.81158 0.91845 0.84497 -0.01206 0.04832 0.09343 1.17427 0.81379 0.74879 0.45109 0.88100 0.90322 0.85684 -0.02715 0.00963 0.04431 1.17432 0.81392 0.75842 0.31092 0.91580 0.81079 0.86581 -0.00906 0.06050 0.09862 1.17459 0.81384 0.80510 0.25013 0.79498 0.78074 0.88932 0.11354 0.08302 0.06972 1.17432 0.81401 0.74925 0.53611 0.89616 0.88586 0.85909 0.15971 0.12920 0.22252 1.17430 0.81412 0.74660 0.51445 0.88538 0.89640 0.86953 0.14438 0.11184 0.21910 1.17436 0.81413 0.75152 0.51256 0.88180 0.89795 0.84752 0.05232 0.18756 0.13931 1.17437 0.81416 0.75311 0.51494 0.89538 0.88344 0.84492 0.15906 0.06642 0.11763 1.17441 0.81419 0.75204 0.59088 0.84565 0.87529 0.86946 0.11496 0.10865 0.12157 1.17419 0.81438 0.72817 0.66993 0.91059 0.90810 0.91702 0.18723 0.17850 0.19452 0.50587 0.24611 0.50807 0.25143 0.51173 0.26276 0.51322 0.26302 0.51299 0.26805 0.51286 0.27410 0.50159 0.21885 0.50198 0.20541 0.52079 0.24335 0.52082 0.24421 0.52047 0.25868 0.51975 0.25823 0.51551 0.26589 0.51161 0.26388 0.51118 0.26768 0.50897 0.23417 0.51029 0.26021 -0.8011 0.9265 -0.1541 1.2345 -99.5826 -97.7175 -104.0394 6.9574 -7.7900 -1.3569 0.8639 2.7290 -3.5929 6.9574 -7.7900 -1.3569 60.0272 -16.5368 -10.6760 31.6837 -34.2841 -28.0951 38.5065 -3.3492 -0.6013 -24.5526 -4084.5155 -1607.9092 -625.4040 345.6577 -75.7309 272.9254 -43.5340 -36.1340 -15.6975 -925.8901 -840.2461 -365.0167 22.4027 -9.9989 121.1954 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 0 226.16599999999988 AuxInfo=1/0/N:18,17,15,16,13,14,6,8,5,4,10,7,11,9,12,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OO1NCCCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7s8;s7;s3s10;s1s2s4;s10;s11;s13;s14s15;s1;s17;s4;s5;s5;s6;s6;s8;s8;s3;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328417 0.000000 5.399092 4.817245 0.000000 2.415177 2.489427 4.234771 0.000000 2.874865 3.646503 3.727281 1.560943 0.000000 3.776321 2.864178 3.843935 1.552220 2.573136 0.000000 3.714298 3.965769 2.282781 2.521094 1.509004 2.880390 0.000000 4.347788 3.104784 2.577853 2.589889 3.098254 1.554272 2.583751 0.000000 4.299913 3.737576 1.406553 2.851518 2.549782 2.497803 1.394772 1.502992 0.000000 4.672612 5.148033 2.289048 3.922280 2.680690 4.302030 1.450073 3.756354 2.292056 0.000000 5.609746 5.574000 1.402269 4.754400 3.810278 4.739335 2.327676 3.738792 2.290988 1.443428 0.000000 1.396614 1.254781 4.629205 1.532960 2.569032 2.540211 3.220867 3.109230 3.411537 4.443167 5.159157 0.000000 5.228026 6.181321 3.623759 4.855799 3.406804 5.494195 2.641697 5.130268 3.697032 1.419622 2.465332 5.336946 0.000000 6.810127 6.853808 2.555804 6.142165 5.111483 6.142276 3.679034 5.075347 3.675968 2.500352 1.410992 6.475530 2.883650 0.000000 6.478875 7.339981 4.181688 6.201253 4.792209 6.725026 3.854755 6.155197 4.659594 2.438472 2.801377 6.599241 1.409694 2.471273 0.000000 7.169293 7.629985 3.771391 6.742009 5.490623 6.997037 4.254624 6.132886 4.651484 2.835467 2.413610 7.085608 2.469135 1.411612 1.425959 0.000000 1.496797 2.764418 6.267445 3.810610 4.289849 5.002579 4.895060 5.364865 5.345117 5.667674 6.459723 2.464279 6.143466 7.531871 7.243833 7.865668 0.000000 2.488923 3.350808 5.844797 4.527405 4.681812 5.578541 4.848459 5.527296 5.235589 5.292471 5.892493 3.227938 5.699631 6.767311 6.579965 7.062869 1.531263 0.000000 2.678211 3.090386 5.286484 1.109607 2.170562 2.179929 3.446034 3.534173 3.895903 4.794923 5.747059 2.120414 5.565578 7.120641 6.956804 7.626010 4.080524 5.079943 0.000000 2.421563 3.877624 4.398112 2.189597 1.104502 3.513840 2.170631 4.022436 3.371798 2.939921 4.232318 2.691020 3.278258 5.403457 4.665765 5.558259 3.747991 4.125191 2.575464 0.000000 3.765786 4.566638 4.283287 2.181147 1.109591 2.928066 2.165955 3.657301 3.166795 3.134673 4.295965 3.482186 3.673910 5.532660 5.039927 5.819194 5.231137 5.727853 2.378299 1.775878 0.000000 4.566721 3.945673 4.150463 2.161155 2.778643 1.106913 3.140792 2.187198 2.889732 4.478919 4.957880 3.476690 5.596123 6.323776 6.819174 7.126872 5.906279 6.516422 2.469645 3.818401 2.699387 0.000000 4.081428 2.735688 4.709449 2.189600 3.528146 1.104316 3.931524 2.181122 3.433977 5.352556 5.717936 2.763439 6.552383 7.109881 7.782407 8.021046 5.144567 5.870118 2.503073 4.351752 3.882322 1.787219 0.000000 5.434726 4.058216 2.847726 3.520883 3.982869 2.187225 3.375423 1.108592 2.167233 4.392885 4.133817 4.163103 5.785490 5.358996 6.700819 6.523285 6.449634 6.599731 4.338659 4.985697 4.337881 2.420847 2.600845 0.000000 4.219077 2.523000 2.984944 2.987473 3.716229 2.181833 3.225255 1.107474 2.158306 4.309984 4.182683 2.945359 5.669465 5.445468 6.639954 6.546933 4.966957 5.040612 3.944026 4.461403 4.464635 3.076030 2.402322 1.782121 0.000000 6.147561 5.241485 1.017696 4.960091 4.648905 4.332892 3.259213 2.876101 2.158788 3.274539 2.159455 5.266668 4.554173 2.922914 4.941866 4.288507 6.916994 6.436877 6.017664 5.357920 5.195046 4.654570 5.054118 2.847508 3.105811 0.000000 4.957055 6.276539 4.479779 4.763218 3.245493 5.641236 2.986113 5.569770 4.263520 2.190741 3.467705 5.278965 1.096163 3.979756 2.179939 3.462290 5.917045 5.646940 5.289156 2.858071 3.381469 5.702451 6.676172 6.306762 6.131226 5.460122 0.000000 7.617906 7.398784 2.901649 6.894086 6.004317 6.710390 4.519354 5.474791 4.226226 3.498649 2.194452 7.174300 3.979734 1.096099 3.466881 2.186044 8.268079 7.433504 7.914121 6.372424 6.443604 6.908120 7.608865 5.598655 5.756580 2.882236 5.075817 0.000000 7.114211 8.202518 5.276594 7.011461 5.544182 7.655303 4.789818 7.185562 5.701706 3.434043 3.897077 7.394341 2.173107 3.452884 1.095923 2.180918 7.823222 7.148774 7.679155 5.269031 5.710133 7.717273 8.716043 7.755745 7.673306 6.033254 2.508320 4.358037 0.000000 8.191206 8.651881 4.702413 7.835603 6.580435 8.069306 5.348768 7.150256 5.688525 3.931188 3.411522 8.143037 3.452778 2.171331 2.184012 1.095913 8.811211 7.913692 8.719969 6.613128 6.885780 8.188165 9.085231 7.484074 7.530086 5.081370 4.355128 2.511703 2.498053 0.000000 2.055851 3.749782 7.157909 4.443106 4.799914 5.777276 5.585528 6.294824 6.211973 6.289568 7.222287 3.284693 6.567855 8.254510 7.669963 8.437863 1.101811 2.198152 4.496375 4.079692 5.620834 6.587109 5.926553 7.384925 5.986401 7.871375 6.173763 9.058224 8.124268 9.362086 0.000000 2.123792 2.437405 6.643315 4.061384 4.874032 5.030994 5.462256 5.417213 5.679856 6.375032 7.038451 2.588117 7.010892 8.162418 8.122415 8.638394 1.104294 2.190489 4.282828 4.522487 5.804864 6.007392 4.938762 6.440345 4.867132 7.180150 6.857502 8.814472 8.771739 9.594949 1.810694 0.000000 3.444121 4.158631 6.793646 5.577456 5.782872 6.596140 5.932527 6.514264 6.267830 6.301587 6.827201 4.206529 6.636797 7.598879 7.410108 7.854268 2.170677 1.106024 6.074741 5.190523 6.819556 7.564777 6.800400 7.562908 5.929432 7.317252 6.580770 8.206641 7.912849 8.629585 2.539968 2.555582 0.000000 2.795966 2.892192 5.091252 4.339902 4.572802 5.127691 4.466433 4.825611 4.587762 4.932477 5.297604 3.045765 5.558778 6.183639 6.389192 6.667544 2.181551 1.102762 5.074972 4.251690 5.673475 6.121003 5.410562 5.845968 4.221433 5.570592 5.707734 6.740250 7.087097 7.521484 3.110559 2.514567 1.789651 0.000000 2.719733 4.029804 5.676443 4.655129 4.438927 5.813987 4.549180 5.736856 5.165859 4.749989 5.466771 3.620220 4.921818 6.233662 5.738221 6.337845 2.184045 1.103536 5.223145 3.726586 5.433935 6.641866 6.285553 6.815897 5.422055 6.369139 4.805791 6.986335 6.209343 7.157303 2.553148 3.107433 1.791318 1.793284 0.000000 0.6644160 0.2814795 0.2380148 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= 211 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9289 LenP2D= 30416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.55D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 209 209 209 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -785.633632839663 -785.668807105698 -0.035174266035 -785.886755537284 -0.217948431587 -785.089382755640 0.797372781644 -785.901461635927 -0.812078880287 -785.986191944501 -0.084730308574 -785.987992554241 -0.001800609739 -785.988069277024 -0.000076722783 -785.988086697260 -0.000017420236 -785.988089294756 -0.000002597496 -785.988244878166 -0.000155583410 -785.988245420342 -0.000000542176 -785.988245252584 0.000000167758 -785.988245486216 -0.000000233632 -785.988245494442 -0.000000008225 -785.988245495282 -0.000000000840 -785.988245495369 -0.000000000087 -785.988245495407 -0.000000000037 -785.988245495 18 7.827629331129e+02 -4.443528684080e+03 1.568912066140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.15169176e-01 3.64514103e-01 -6.06425745e-02 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 8 8 7 6 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 0.001566171 -0.005789339 0.019695419 -0.003103405 0.027178122 -0.064735249 -0.009117631 -0.018772605 0.019093905 -0.004857397 0.008105353 0.005460172 -0.002918659 -0.008279151 0.013339073 -0.001338249 0.007647105 0.003417937 0.006140645 0.002028417 -0.006868940 -0.004658003 0.005100920 -0.013028724 0.008513414 -0.001022242 -0.002752754 0.000262654 0.010647560 -0.007673751 0.000176364 0.005768068 -0.004070364 0.001141651 -0.015708630 0.056658133 -0.010729816 0.002263119 0.005865840 -0.007683621 0.014868412 -0.005002134 0.010942543 -0.009689472 -0.000974156 0.008186616 -0.015096979 0.004841726 -0.009206995 -0.002299331 0.004289433 0.006057050 -0.003161921 -0.008080177 0.003836179 -0.003060516 -0.008219367 -0.000422360 0.003968220 0.001302709 -0.001989212 0.000253740 0.000337716 0.000308180 -0.001082798 -0.000369103 0.000150197 -0.000969444 -0.000092549 0.001322421 0.000948469 0.001197447 0.002533954 0.002432956 0.005554209 0.005533022 0.010141198 -0.011379715 -0.002769128 -0.003593686 0.004646347 0.005435860 0.002436572 -0.005559416 0.001368498 -0.004883216 0.002487138 0.004197496 -0.002066740 -0.001526313 -0.002735285 -0.001955217 -0.006525743 -0.001433176 -0.002074558 -0.001732526 -0.004760452 -0.003492139 -0.002751578 -0.000365540 0.002036980 -0.001351527 0.000416013 -0.002827224 0.004506881 0.064735249 0.010963612 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -785.998411773927 -785.998439686531 -0.000027912604 -785.998439597209 0.000000089322 -785.998439783755 -0.000000186546 -785.998439835969 -0.000000052214 -785.998439844053 -0.000000008084 -785.998439844918 -0.000000000865 -785.998439844907 0.000000000011 -785.998439844924 -0.000000000018 -785.998439845 9 7.820552765700e+02 -4.426961019583e+03 1.561098190179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 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 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 -18.800438 -18.756826 -14.032333 -10.023612 -9.953686 -9.928187 -9.928109 -9.922350 -9.902837 -9.901513 -9.899857 -9.897114 -9.893246 -9.891539 -9.891224 -9.890315 -9.887817 -9.887100 -1.001974 -0.924721 -0.887834 -0.760249 -0.752902 -0.704807 -0.697458 -0.678213 -0.653487 -0.642469 -0.601015 -0.585760 -0.551577 -0.536612 -0.518009 -0.501352 -0.480384 -0.472682 -0.443195 -0.442111 -0.420599 -0.406443 -0.405460 -0.396077 -0.386505 -0.381513 -0.374350 -0.369538 -0.366622 -0.351270 -0.350620 -0.345884 -0.338873 -0.333739 -0.319366 -0.309318 -0.306127 -0.298638 -0.291200 -0.280961 -0.279016 -0.277746 -0.251990 -0.232914 -0.222711 -0.188100 -0.167094 -0.044576 -0.032545 -0.002147 0.035763 0.053848 0.059792 0.083726 0.101968 0.103859 0.108185 0.110528 0.117050 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13241 0.85927 0.95005 0.90382 1.16731 1.06045 1.18611 0.37973 0.23618 0.39899 1.13252 0.85917 0.97419 0.85610 1.10843 1.21092 1.06155 0.38563 0.40415 0.25388 1.15911 0.83113 0.82100 0.75320 1.03581 1.02905 1.05877 0.25764 0.24108 0.29593 1.17431 0.81403 0.72133 0.63309 0.87035 0.87087 0.88528 0.09981 0.03248 0.10830 1.17424 0.81418 0.71879 0.67766 0.86262 0.91508 0.90330 0.10189 0.19476 0.17210 1.17429 0.81424 0.72198 0.64735 0.89951 0.87313 0.88223 0.17096 0.13033 0.11345 1.17424 0.81389 0.73656 0.43212 0.87975 0.87863 0.87290 0.00586 -0.00537 0.06427 1.17421 0.81422 0.71875 0.65306 0.89327 0.88959 0.90774 0.14841 0.15202 0.17278 1.17436 0.81398 0.75153 0.37001 0.81244 0.90938 0.84597 0.01637 0.04970 0.07647 1.17430 0.81381 0.74765 0.47233 0.87058 0.89574 0.86114 -0.00560 0.01457 0.01741 1.17432 0.81394 0.75874 0.30879 0.90486 0.81424 0.87412 0.00353 0.06178 0.07603 1.17469 0.81387 0.80619 0.27402 0.78289 0.78037 0.85418 0.13516 0.06033 0.07776 1.17436 0.81404 0.74842 0.55641 0.87444 0.87411 0.86792 0.16834 0.12672 0.21627 1.17433 0.81416 0.74494 0.53160 0.87149 0.88370 0.87631 0.15066 0.10952 0.21111 1.17440 0.81417 0.75124 0.52467 0.86421 0.88878 0.85463 0.07857 0.18574 0.11920 1.17441 0.81419 0.75288 0.52851 0.87875 0.87236 0.85154 0.16751 0.08483 0.09941 1.17445 0.81419 0.75090 0.60585 0.84238 0.88676 0.84320 0.12180 0.11784 0.10728 1.17423 0.81440 0.72810 0.67511 0.90704 0.91385 0.89754 0.18088 0.19644 0.17260 0.51040 0.24653 0.50981 0.24161 0.51227 0.26988 0.51383 0.26801 0.51270 0.26093 0.51160 0.27515 0.50756 0.22061 0.49404 0.20834 0.51650 0.25351 0.51552 0.25703 0.51662 0.26659 0.51640 0.26541 0.51616 0.26240 0.51038 0.25733 0.50714 0.27909 0.50837 0.24171 0.50817 0.26038 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 O O N C 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 -0.274317 -0.246538 -0.482719 -0.209855 -0.534597 -0.427471 0.147159 -0.524057 0.179802 0.138086 0.209652 0.240514 -0.421018 -0.367809 -0.255612 -0.224381 -0.264649 -0.660183 0.243066 0.248577 0.217848 0.218157 0.226371 0.213245 0.271831 0.297615 0.229989 0.227445 0.216792 0.218184 0.221445 0.232290 0.213768 0.249917 0.231451 0.00000 -2.19746421e-01 2.66050983e-01 -1.28137174e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5585 0.6762 -0.3257 0.9356 -102.2844 -98.5620 -101.6982 8.0534 -8.4860 -0.4605 -1.4362 2.2862 -0.8500 8.0534 -8.4860 -0.4605 71.1139 -17.2947 -18.1598 35.9178 -45.4969 -25.1932 39.1436 -1.9652 -0.7262 -26.3934 -3939.3801 -1708.4214 -694.9736 418.3165 -87.5725 319.6054 -67.4415 -29.6608 -46.8738 -912.2171 -799.3451 -391.7018 34.7808 -8.9576 129.6948 0 -785.9984398 5.413E-9 2.747E-5 -1.0678011,1.6997551,-0.6319541,5.9874894,-6.3091488,-0.3423446 C01 [X(C15H17N1O2)] -0.2197464 0.266051 -0.1281372 @ -0.000004373 0.000005727 -0.000014789 -0.000011266 0.000007915 -0.000047435 0.000039760 0.000057329 -0.000001140 -0.000075601 0.000024825 -0.000103644 0.000073326 -0.000029784 0.000014117 -0.000003885 -0.000016027 0.000041857 -0.000008619 0.000022552 0.000015622 0.000014198 0.000006766 -0.000012930 -0.000051811 -0.000056070 -0.000034479 -0.000003640 -0.000009451 0.000056463 0.000014805 -0.000025038 -0.000030972 0.000076006 0.000035582 0.000115868 -0.000016372 0.000020043 -0.000010178 -0.000016424 0.000005896 -0.000014981 0.000020282 -0.000003335 -0.000018918 -0.000010911 -0.000027405 0.000026802 -0.000030682 -0.000018288 -0.000036552 0.000017701 0.000014944 -0.000016914 0.000004361 -0.000000155 0.000017250 -0.000022858 0.000013359 -0.000004426 0.000008341 -0.000009228 0.000006525 -0.000001706 0.000003108 -0.000013859 0.000000083 0.000004306 -0.000002405 0.000004318 -0.000013968 0.000005371 -0.000008297 -0.000000618 -0.000004407 0.000007266 -0.000002816 0.000037531 0.000004860 -0.000005157 -0.000008667 -0.000002052 -0.000013011 0.000016188 -0.000009582 0.000000774 0.000006434 -0.000002842 0.000004500 0.000005559 0.000007065 -0.000005720 0.000004118 0.000016400 0.000009107 -0.000002785 -0.000000602 -0.000002293 0.000006143 -0.000012337 -0.000005010 0.000011168 -0.000014912 0.000006641 -0.000007533 226.16599999999988 AuxInfo=1/0/N:18,17,15,16,13,14,6,8,5,4,10,7,11,9,12,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OO1NCCCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7s8;s7;s3s10;s1s2s4;s10;s11;s13;s14s15;s1;s17;s4;s5;s5;s6;s6;s8;s8;s3;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000282360 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,6,8,5,4,10,7,11,9,12,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OO1NCCCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7s8;s7;s3s10;s1s2s4;s10;s11;s13;s14s15;s1;s17;s4;s5;s5;s6;s6;s8;s8;s3;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26193.inp" -scrdir="/scratch/" chk=000282360-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 000282360 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 16 16 14 12 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 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000075 0.101506 0.029207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.085273e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1297.8091090679 214 500 214 65 65 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 35 35 35 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 0 226.16599999999988 AuxInfo=1/0/N:18,17,15,16,13,14,6,8,5,4,10,7,11,9,12,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OO1NCCCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7s8;s7;s3s10;s1s2s4;s10;s11;s13;s14s15;s1;s17;s4;s5;s5;s6;s6;s8;s8;s3;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328418 0.000000 5.399093 4.817245 0.000000 2.415177 2.489428 4.234772 0.000000 2.874865 3.646504 3.727281 1.560942 0.000000 3.776321 2.864178 3.843936 1.552220 2.573136 0.000000 3.714298 3.965770 2.282782 2.521094 1.509003 2.880390 0.000000 4.347788 3.104783 2.577854 2.589889 3.098254 1.554272 2.583751 0.000000 4.299913 3.737576 1.406554 2.851519 2.549782 2.497803 1.394773 1.502992 0.000000 4.672612 5.148034 2.289048 3.922280 2.680690 4.302030 1.450074 3.756355 2.292056 0.000000 5.609746 5.574000 1.402269 4.754401 3.810278 4.739336 2.327676 3.738792 2.290988 1.443428 0.000000 1.396615 1.254781 4.629205 1.532960 2.569032 2.540211 3.220867 3.109230 3.411537 4.443167 5.159157 0.000000 5.228025 6.181321 3.623759 4.855799 3.406804 5.494195 2.641697 5.130267 3.697032 1.419621 2.465332 5.336945 0.000000 6.810126 6.853808 2.555803 6.142165 5.111482 6.142276 3.679034 5.075347 3.675968 2.500351 1.410992 6.475530 2.883650 0.000000 6.478874 7.339981 4.181688 6.201253 4.792209 6.725026 3.854754 6.155196 4.659594 2.438471 2.801377 6.599241 1.409694 2.471273 0.000000 7.169293 7.629985 3.771392 6.742009 5.490623 6.997038 4.254625 6.132887 4.651484 2.835467 2.413610 7.085608 2.469135 1.411612 1.425959 0.000000 1.496796 2.764418 6.267445 3.810609 4.289848 5.002578 4.895060 5.364864 5.345116 5.667674 6.459723 2.464279 6.143465 7.531870 7.243833 7.865667 0.000000 2.488923 3.350808 5.844798 4.527406 4.681812 5.578542 4.848459 5.527296 5.235589 5.292471 5.892493 3.227938 5.699630 6.767311 6.579965 7.062869 1.531263 0.000000 2.678212 3.090386 5.286484 1.109606 2.170561 2.179929 3.446033 3.534172 3.895902 4.794923 5.747058 2.120414 5.565577 7.120640 6.956804 7.626010 4.080523 5.079943 0.000000 2.421563 3.877624 4.398112 2.189597 1.104501 3.513840 2.170631 4.022436 3.371798 2.939921 4.232318 2.691020 3.278258 5.403456 4.665765 5.558258 3.747990 4.125191 2.575463 0.000000 3.765786 4.566639 4.283287 2.181147 1.109591 2.928065 2.165954 3.657300 3.166795 3.134673 4.295964 3.482187 3.673909 5.532660 5.039927 5.819194 5.231137 5.727853 2.378299 1.775879 0.000000 4.566721 3.945673 4.150463 2.161156 2.778643 1.106913 3.140792 2.187197 2.889732 4.478918 4.957880 3.476690 5.596122 6.323776 6.819174 7.126872 5.906278 6.516422 2.469645 3.818401 2.699386 0.000000 4.081428 2.735688 4.709449 2.189600 3.528145 1.104315 3.931523 2.181121 3.433976 5.352556 5.717935 2.763439 6.552382 7.109881 7.782406 8.021045 5.144566 5.870118 2.503073 4.351751 3.882322 1.787219 0.000000 5.434726 4.058216 2.847726 3.520883 3.982869 2.187225 3.375423 1.108592 2.167232 4.392884 4.133816 4.163103 5.785489 5.358995 6.700819 6.523284 6.449633 6.599731 4.338659 4.985697 4.337880 2.420846 2.600845 0.000000 4.219077 2.523000 2.984944 2.987473 3.716229 2.181834 3.225256 1.107474 2.158306 4.309984 4.182684 2.945359 5.669465 5.445468 6.639954 6.546934 4.966957 5.040612 3.944026 4.461403 4.464635 3.076030 2.402321 1.782121 0.000000 6.147561 5.241486 1.017695 4.960092 4.648905 4.332893 3.259213 2.876102 2.158788 3.274538 2.159454 5.266668 4.554172 2.922913 4.941865 4.288506 6.916994 6.436877 6.017664 5.357919 5.195045 4.654569 5.054118 2.847508 3.105812 0.000000 4.957055 6.276540 4.479780 4.763218 3.245493 5.641237 2.986113 5.569770 4.263520 2.190742 3.467706 5.278965 1.096164 3.979757 2.179940 3.462290 5.917045 5.646940 5.289156 2.858071 3.381469 5.702451 6.676172 6.306762 6.131227 5.460122 0.000000 7.617906 7.398785 2.901649 6.894086 6.004317 6.710390 4.519354 5.474792 4.226226 3.498649 2.194452 7.174300 3.979734 1.096099 3.466880 2.186043 8.268079 7.433504 7.914121 6.372423 6.443603 6.908120 7.608865 5.598655 5.756580 2.882236 5.075818 0.000000 7.114210 8.202518 5.276594 7.011461 5.544182 7.655304 4.789818 7.185562 5.701706 3.434043 3.897077 7.394341 2.173107 3.452884 1.095923 2.180918 7.823222 7.148773 7.679155 5.269030 5.710133 7.717273 8.716042 7.755744 7.673306 6.033253 2.508320 4.358036 0.000000 8.191206 8.651881 4.702414 7.835603 6.580435 8.069306 5.348768 7.150256 5.688525 3.931188 3.411522 8.143037 3.452779 2.171331 2.184012 1.095913 8.811211 7.913692 8.719969 6.613128 6.885780 8.188164 9.085231 7.484073 7.530086 5.081370 4.355129 2.511702 2.498053 0.000000 2.055851 3.749782 7.157909 4.443106 4.799914 5.777276 5.585528 6.294823 6.211973 6.289568 7.222287 3.284694 6.567855 8.254510 7.669963 8.437863 1.101811 2.198151 4.496376 4.079692 5.620835 6.587109 5.926553 7.384925 5.986401 7.871374 6.173763 9.058224 8.124268 9.362087 0.000000 2.123792 2.437404 6.643315 4.061383 4.874032 5.030993 5.462256 5.417212 5.679855 6.375032 7.038451 2.588116 7.010891 8.162418 8.122415 8.638394 1.104294 2.190490 4.282828 4.522487 5.804864 6.007391 4.938762 6.440344 4.867131 7.180150 6.857502 8.814472 8.771739 9.594949 1.810694 0.000000 3.444120 4.158630 6.793647 5.577456 5.782871 6.596139 5.932527 6.514263 6.267830 6.301587 6.827201 4.206529 6.636797 7.598879 7.410108 7.854268 2.170676 1.106023 6.074741 5.190523 6.819555 7.564777 6.800399 7.562908 5.929432 7.317252 6.580770 8.206641 7.912848 8.629586 2.539967 2.555582 0.000000 2.795966 2.892192 5.091252 4.339902 4.572801 5.127691 4.466433 4.825611 4.587762 4.932477 5.297604 3.045765 5.558777 6.183638 6.389191 6.667543 2.181551 1.102762 5.074972 4.251690 5.673474 6.121002 5.410562 5.845968 4.221433 5.570592 5.707734 6.740250 7.087096 7.521484 3.110559 2.514567 1.789651 0.000000 2.719732 4.029804 5.676443 4.655129 4.438927 5.813987 4.549180 5.736856 5.165859 4.749989 5.466771 3.620220 4.921818 6.233662 5.738221 6.337845 2.184045 1.103535 5.223145 3.726586 5.433935 6.641866 6.285553 6.815896 5.422055 6.369139 4.805792 6.986335 6.209343 7.157304 2.553148 3.107433 1.791318 1.793283 0.000000 C15H17NO2 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 0 226.16599999999988 AuxInfo=1/0/N:18,17,15,16,13,14,6,8,5,4,10,7,11,9,12,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OO1NCCCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7s8;s7;s3s10;s1s2s4;s10;s11;s13;s14s15;s1;s17;s4;s5;s5;s6;s6;s8;s8;s3;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6644160 0.2814795 0.2380148 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= 10153 NPrTT= 51789 LenC2= 9289 LenP2D= 30416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.55D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -785.652217561101 -785.646839668360 0.005377892741 -785.866020259600 -0.219180591240 -785.165748738053 0.700271521547 -785.933745691221 -0.767996953169 -785.994074776791 -0.060329085570 -785.998295498932 -0.004220722141 -785.998425203243 -0.000129704311 -785.998445522494 -0.000020319251 -785.998448144600 -0.000002622106 -785.998410318945 0.000037825655 -785.998411087278 -0.000000768332 -785.998410923963 0.000000163315 -785.998411163575 -0.000000239612 -785.998411168177 -0.000000004602 -785.998411168983 -0.000000000806 -785.998411169041 -0.000000000058 -785.998411169112 -0.000000000071 -785.998411169094 0.000000000019 -785.998411169 19 7.820553903649e+02 -4.426960963109e+03 1.561098052507e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605909. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.69D-15 1.00D-09 XBig12= 3.26D+02 1.05D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.69D-15 1.00D-09 XBig12= 6.80D+01 1.93D+00. 105 vectors produced by pass 2 Test12= 9.69D-15 1.00D-09 XBig12= 3.06D-01 5.54D-02. 105 vectors produced by pass 3 Test12= 9.69D-15 1.00D-09 XBig12= 7.87D-05 7.81D-04. 65 vectors produced by pass 4 Test12= 9.69D-15 1.00D-09 XBig12= 1.40D-08 9.55D-06. 7 vectors produced by pass 5 Test12= 9.69D-15 1.00D-09 XBig12= 1.48D-12 1.32D-07. 1 vectors produced by pass 6 Test12= 9.69D-15 1.00D-09 XBig12= 1.09D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 493 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.316 -31.627 165.813 9.634 20.722 141.348 332.715 -78.410 307.451 14.775 85.975 294.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2737.700S 2018-04-25T00:38:31.000+02:00 -18.80044 -18.75684 -14.03233 -10.02361 -9.95369 -9.92819 -9.92810 -9.92234 -9.90284 -9.90150 -9.89986 -9.89711 -9.89324 -9.89154 -9.89123 -9.89031 -9.88783 -9.88710 -1.00198 -0.92473 -0.88784 -0.76024 -0.75291 -0.70481 -0.69746 -0.67821 -0.65348 -0.64247 -0.60102 -0.58576 -0.55158 -0.53661 -0.51800 -0.50135 -0.48038 -0.47269 -0.44318 -0.44211 -0.42060 -0.40645 -0.40546 -0.39608 -0.38650 -0.38151 -0.37434 -0.36954 -0.36663 -0.35127 -0.35062 -0.34589 -0.33888 -0.33374 -0.31937 -0.30932 -0.30613 -0.29864 -0.29120 -0.28096 -0.27902 -0.27775 -0.25199 -0.23291 -0.22272 -0.18810 -0.16710 -0.04457 -0.03255 -0.00214 0.03577 0.05385 0.05979 0.08374 0.10196 0.10386 0.10819 0.11052 0.11705 0.12836 0.12994 0.13794 0.14021 0.14432 0.15109 0.16075 0.16390 0.16814 0.17282 0.17395 0.17775 0.18930 0.19496 0.19921 0.20131 0.20771 0.21407 0.21931 0.22116 0.23000 0.24302 0.24756 0.25676 0.26603 0.26827 0.27458 0.27687 0.28353 0.29146 0.29712 0.30159 0.30724 0.32191 0.33353 0.34029 0.34342 0.35880 0.36068 0.36288 0.36947 0.37105 0.37468 0.39030 0.39549 0.39839 0.40541 0.41033 0.41363 0.42664 0.43127 0.43578 0.45122 0.45532 0.46513 0.47250 0.48524 0.50500 0.50855 0.51473 0.51911 0.53545 0.54646 0.56484 0.57200 0.59125 0.60107 0.60589 0.62281 0.62781 0.63418 0.64558 0.65429 0.71426 0.72497 0.74460 0.79570 0.80377 0.82315 0.83844 0.85531 0.86120 0.87207 0.89349 0.91070 0.92129 0.92501 0.94183 0.94621 0.96524 0.97370 0.99435 0.99898 1.01589 1.01875 1.04378 1.06995 1.08512 1.09384 1.11232 1.12673 1.13523 1.14244 1.15973 1.17617 1.18080 1.19826 1.21077 1.23659 1.26702 1.29885 1.31915 1.36261 1.41992 1.46852 1.48752 1.52107 1.69197 1.75499 22.32364 22.43394 22.49097 22.51682 22.57918 22.58952 22.60389 22.61518 22.62736 22.66085 22.68581 22.69618 22.70486 22.77462 22.83431 31.53215 41.51667 41.56501 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 O O N C 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 -0.274365 -0.246542 -0.482864 -0.209450 -0.535003 -0.427633 0.147193 -0.524348 0.180281 0.138026 0.209777 0.240490 -0.421051 -0.367823 -0.255599 -0.224434 -0.264701 -0.660094 0.242988 0.248625 0.217904 0.218157 0.226405 0.213286 0.271853 0.297622 0.230017 0.227461 0.216782 0.218206 0.221430 0.232323 0.213753 0.249891 0.231439 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 O O N C C C C C C C C C C C C C C C -0.274365 -0.246542 -0.185243 0.033538 -0.068474 0.016929 0.147193 -0.039209 0.180281 0.138026 0.209777 0.240490 -0.191034 -0.140362 -0.038816 -0.006227 0.189052 0.034988 0.00000 2.74711960e-01 -1.99469827e-01 -1.42210587e-01 2.02316148e+02 -3.16270109e+01 1.65813014e+02 9.63445059e+00 2.07215859e+01 1.41348208e+02 -12.4852 -0.0002 0.0002 0.0006 1.9413 5.5999 21.7556 26.5440 68.2374 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6071 26.3564 68.2075 82.9341 88.9689 139.1580 176.2441 183.9724 213.6293 241.7100 283.6211 312.5969 323.4621 324.1648 350.1359 380.6854 428.4284 457.7387 491.5404 500.0593 509.4008 543.7995 576.8886 593.7650 602.5075 632.1436 668.2949 707.7717 741.9615 746.1006 757.1053 798.2650 815.5934 818.0351 839.3933 847.3974 876.0028 886.8301 925.2697 941.8709 966.1231 972.0078 977.5487 1010.3377 1012.0889 1057.3462 1095.9970 1106.6765 1109.9540 1123.7477 1151.5018 1154.6832 1160.2414 1172.2312 1181.1141 1209.2261 1221.4123 1236.9686 1264.0787 1276.4823 1282.9954 1308.9928 1318.4280 1345.7400 1348.9744 1356.0991 1366.4848 1390.9053 1409.7771 1437.3877 1454.9420 1455.7263 1462.2467 1467.7027 1471.1045 1474.4598 1481.6221 1483.9216 1580.4710 1601.2413 1623.2829 1634.4569 2963.1766 2972.3083 2985.5190 2993.2980 3003.1590 3022.1389 3028.5681 3045.9715 3069.1427 3088.8998 3093.1349 3119.1383 3119.7448 3127.0946 3141.2960 3159.8487 3605.7141 3.9384 3.4844 4.4016 5.3794 3.8157 4.8768 2.2574 3.9470 1.8907 1.6893 4.0735 3.1258 2.4090 3.2359 2.9894 4.5444 2.8804 4.0557 3.9242 1.2210 5.0260 3.6177 3.4321 4.5187 5.4243 3.8039 4.3420 4.9622 2.8075 1.3120 3.9400 1.9233 2.4232 1.9450 3.1585 1.4656 3.9409 2.5304 1.3935 2.1353 1.2993 3.6953 2.2492 2.2265 2.4698 2.1209 2.1975 1.9849 1.7160 2.2496 1.4519 1.6497 1.5029 1.6130 1.2552 1.2277 1.4802 2.3080 1.5874 1.1229 1.5511 1.8639 1.6604 1.6121 1.3262 1.4366 2.0249 1.2293 3.7476 2.7836 1.1266 1.1050 1.0444 1.1744 1.1759 4.6135 2.7089 1.0518 6.5807 6.5344 9.3471 6.6478 1.0685 1.0594 1.0781 1.0362 1.0725 1.0933 1.0593 1.0925 1.1017 1.0974 1.1034 1.1057 1.0846 1.0889 1.0950 1.1000 1.0803 0.0011 0.0014 0.0121 0.0218 0.0178 0.0556 0.0413 0.0787 0.0508 0.0581 0.1931 0.1800 0.1485 0.2003 0.2159 0.3880 0.3115 0.5007 0.5586 0.1799 0.7684 0.6303 0.6730 0.9386 1.1602 0.8956 1.1425 1.4646 0.9106 0.4303 1.3306 0.7221 0.9497 0.7668 1.3112 0.6201 1.7818 1.1725 0.7029 1.1161 0.7145 2.0570 1.2663 1.3391 1.4906 1.3970 1.5552 1.4323 1.2456 1.6737 1.1343 1.2959 1.1920 1.3059 1.0317 1.0577 1.3011 2.0806 1.4944 1.0780 1.5043 1.8817 1.7005 1.7202 1.4219 1.5566 2.2277 1.4012 4.3884 3.3885 1.4052 1.3796 1.3157 1.4905 1.4993 5.9094 3.5036 1.3646 9.6849 9.8712 14.5116 10.4635 5.5278 5.5145 5.6619 5.4702 5.6989 5.8833 5.7246 5.9722 6.1142 6.1692 6.2201 6.3380 6.2195 6.2738 6.3664 6.4714 8.2754 0.6996 0.0727 1.7659 0.4627 1.4135 3.2167 2.4727 0.3610 6.4773 0.2525 0.8478 3.5006 4.9675 10.6845 3.7308 1.5846 6.2463 2.8106 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