Gaussian 09 GINC-KIMIK2072 CBGUSER 000272313 EM64L-G09RevD.01 14-Mar-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 202.1445999999999 0 1 AuxInfo=1/0/N:15,6,7,16,14,11,13,9,5,12,8,10,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2/rA:35OON2CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s4;;s3s8;s2s8;s8;;s10s12;s11s12;s12;s2;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s13;s14;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19035.inp" -scrdir="/scratch/" chk=000272313.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272313 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 1 1 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 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 2 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 12 12 12 13 14 15 15 15 16 16 16 5 29 10 16 4 9 5 6 7 17 18 19 20 21 22 23 24 9 10 11 25 13 14 26 13 14 15 27 28 30 31 32 33 34 35 1.4319 0.986 1.3775 1.4486 1.4863 1.294 1.5593 1.5363 1.5394 1.1043 1.1036 1.0948 1.093 1.1008 1.0951 1.0964 1.095 1.4735 1.4196 1.4022 1.1062 1.3977 1.396 1.0951 1.4044 1.4032 1.4935 1.0837 1.0869 1.0981 1.101 1.0989 1.0939 1.0938 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 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 5 10 4 3 3 3 5 5 6 1 1 1 4 4 17 4 4 4 19 19 20 4 4 4 22 22 23 9 9 10 3 3 8 2 2 8 8 8 14 13 13 14 10 10 12 11 11 12 12 12 12 30 30 31 2 2 2 33 33 34 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 29 16 9 5 6 7 6 7 7 4 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 10 11 11 8 25 25 8 13 13 14 26 26 14 15 15 12 27 27 12 28 28 30 31 32 31 32 32 33 34 35 34 35 35 109.3273 118.2444 121.7777 104.951 110.8518 111.6377 109.779 108.639 110.7919 111.6276 108.7139 103.1904 111.2139 111.6055 110.1833 111.3725 112.4489 110.2708 107.8574 106.7348 107.9212 111.6946 111.4896 111.444 107.3278 107.0141 107.626 120.0309 122.5107 117.4583 120.2082 125.8117 113.9801 113.3693 124.5674 122.0633 121.2556 118.797 119.9473 119.9449 119.8333 120.2169 118.9698 121.279 119.7512 120.3078 119.5919 120.1003 112.5489 110.5279 112.3478 107.1545 106.9612 106.9859 110.2693 110.276 101.7223 112.0076 111.0389 111.0746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 16 16 10 10 10 9 9 9 4 4 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 10 10 11 11 9 9 11 11 9 9 10 10 2 2 8 8 8 8 26 26 14 14 15 15 13 13 15 15 13 13 13 14 14 14 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 5 5 5 10 10 16 16 16 4 4 4 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 4 17 18 8 13 33 34 35 5 6 7 8 25 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 3 25 3 25 2 13 2 13 14 26 14 26 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 28 30 31 32 30 31 32 55.133 -67.9115 175.1169 -179.7603 0.2713 61.9529 -62.2613 179.8238 -174.8723 66.67 -57.3684 -179.9494 0.0855 -63.4553 58.1541 -178.3556 55.7244 177.3337 -59.176 177.0166 -61.374 62.1163 -179.0124 -57.8153 62.6832 65.4974 -173.3055 -52.807 -54.4923 66.7048 -172.7967 68.1901 -51.884 -172.1666 -176.5506 63.3753 -56.9073 -55.882 -175.9561 63.7613 176.3791 -3.6518 -3.6514 176.3177 0.0826 -179.9481 -179.8884 0.0808 179.9712 -0.0747 -0.0586 179.8955 -179.9955 0.0252 0.0387 -179.9405 -0.083 179.9189 179.9635 -0.0347 -0.182 179.7976 -179.3869 0.5927 0.2056 -179.7962 179.4075 -0.5944 -30.8247 88.9434 -151.6365 149.9726 -90.2593 29.1608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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= 9045 NPrTT= 45543 LenC2= 8110 LenP2D= 26300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.25D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00276 0.00322 0.00378 0.00674 0.01027 0.01066 0.01545 0.01563 0.01721 0.01922 0.01969 0.02040 0.02065 0.02076 0.02091 0.02106 0.02118 0.03532 0.04151 0.04467 0.05236 0.05316 0.05530 0.05556 0.05573 0.05673 0.05970 0.07148 0.07289 0.07936 0.10003 0.10602 0.11207 0.13335 0.14207 0.15592 0.15805 0.15874 0.15933 0.15990 0.15996 0.16000 0.16000 0.16000 0.16003 0.16009 0.16027 0.16045 0.16156 0.16498 0.16645 0.17329 0.18757 0.21887 0.22357 0.22960 0.23137 0.23843 0.24597 0.24956 0.25057 0.25272 0.27132 0.28293 0.28609 0.29922 0.33022 0.33062 0.33180 0.33357 0.33586 0.33611 0.33808 0.33884 0.33935 0.34050 0.34157 0.34209 0.34249 0.34293 0.34331 0.34379 0.34491 0.35100 0.35406 0.35598 0.37136 0.39007 0.41393 0.41792 0.43758 0.44581 0.45165 0.45465 0.46446 0.48258 0.50786 0.68349 RFO step: Lambda=-2.31560179D-08. 1 2 0.00101495 0.00000054 0.00000046 0.00000002 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 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 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 2.75585 1.89619 2.65496 2.76766 2.83114 2.46857 2.95739 2.93438 2.91967 2.10250 2.08728 2.08938 2.08798 2.08510 2.08890 2.08992 2.08890 2.78788 2.70290 2.68054 2.08566 2.67385 2.65766 2.06849 2.67773 2.68302 2.86915 2.06874 2.07083 2.08671 2.09321 2.08612 2.09214 2.09209 2.07843 1.80071 2.06190 2.12471 1.80787 1.86737 2.01803 1.91319 1.91789 1.93387 1.92756 1.93628 1.86848 1.90021 1.92794 1.90329 1.92062 1.93244 1.92254 1.89559 1.89213 1.89976 1.95602 1.94319 1.91131 1.89192 1.87313 1.88565 2.10134 2.12704 2.05479 2.12940 2.14486 2.00892 2.02121 2.15398 2.10799 2.12238 2.05020 2.11059 2.07272 2.10175 2.10856 2.10598 2.10261 2.07459 2.10248 2.09456 2.08615 1.95078 1.93517 1.94316 1.87329 1.88716 1.87083 1.94245 1.94270 1.83402 1.91427 1.91434 1.91454 0.65851 -1.45011 2.75823 -3.13575 0.00205 1.07234 -1.06887 -3.14004 -2.53416 1.72818 -0.43512 -3.12471 0.01795 -0.79859 1.33141 -2.86228 1.18952 -2.96367 -0.87417 -2.96442 -0.83442 1.25508 3.11435 -1.07307 1.02916 1.16494 -3.02248 -0.92026 -0.95473 1.14103 -3.03993 1.23306 -0.88933 -2.97350 -3.01200 1.14879 -0.93537 -0.89510 -3.01750 1.18152 -3.13143 0.00917 0.01548 -3.12710 0.00018 -3.13773 3.13666 -0.00125 3.13814 0.00227 0.00173 -3.13413 -3.14150 -0.00043 -0.00387 3.13720 0.00290 -3.13792 3.13857 -0.00225 0.00841 -3.13267 -3.11428 0.02782 -0.00792 3.13290 3.11469 -0.02767 -0.51483 1.57456 -2.62739 2.64606 -1.54774 0.53350 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00007 -0.00001 0.00002 0.00009 -0.00001 -0.00003 -0.00005 -0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00002 -0.00002 -0.00011 0.00001 0.00002 0.00008 0.00004 -0.00007 0.00005 0.00008 -0.00010 0.00000 0.00002 0.00004 0.00004 -0.00005 -0.00003 -0.00003 -0.00003 -0.00001 0.00006 0.00000 0.00003 -0.00006 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00004 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00042 -0.00050 -0.00049 -0.00003 -0.00003 0.00012 0.00009 0.00009 -0.00069 -0.00070 -0.00072 -0.00003 0.00015 0.00052 0.00052 0.00050 0.00052 0.00051 0.00050 0.00064 0.00063 0.00062 0.00054 0.00052 0.00053 0.00052 0.00050 0.00051 0.00045 0.00043 0.00044 0.00056 0.00058 0.00062 0.00053 0.00055 0.00059 0.00060 0.00062 0.00066 0.00013 -0.00003 0.00022 0.00006 0.00009 0.00009 0.00001 0.00000 -0.00006 -0.00003 0.00002 0.00005 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00006 -0.00007 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00004 0.00010 0.00012 0.00011 0.00007 0.00009 0.00009 0.00003 -0.00010 -0.00001 -0.00001 0.00006 0.00000 -0.00008 -0.00005 -0.00003 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00003 -0.00012 0.00008 0.00002 0.00002 -0.00002 0.00000 -0.00005 -0.00004 0.00002 0.00003 0.00004 0.00000 0.00008 -0.00004 -0.00007 0.00002 0.00001 -0.00005 0.00004 0.00001 0.00000 0.00006 -0.00006 -0.00001 0.00001 0.00000 -0.00003 0.00004 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00030 0.00031 0.00031 0.00042 0.00018 -0.00016 -0.00016 -0.00015 0.00095 0.00097 0.00103 -0.00003 -0.00011 -0.00021 -0.00026 -0.00018 -0.00032 -0.00037 -0.00029 -0.00033 -0.00038 -0.00030 0.00031 0.00028 0.00031 0.00033 0.00030 0.00034 0.00031 0.00028 0.00032 -0.00005 -0.00004 0.00000 0.00005 0.00006 0.00010 0.00007 0.00008 0.00012 0.00073 0.00080 0.00076 0.00083 -0.00016 0.00008 -0.00019 0.00004 0.00000 0.00006 0.00003 0.00010 0.00016 0.00008 -0.00009 -0.00017 -0.00006 0.00001 -0.00013 -0.00006 0.00007 0.00014 0.00003 0.00010 0.00001 -0.00006 0.00005 -0.00001 0.00118 0.00121 0.00118 0.00114 0.00117 0.00113 0.00005 -0.00003 -0.00003 0.00000 0.00015 -0.00001 -0.00012 -0.00010 -0.00004 -0.00004 0.00004 0.00004 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00005 -0.00014 -0.00003 0.00002 0.00003 0.00007 0.00004 -0.00011 0.00001 0.00010 -0.00008 0.00004 0.00002 0.00012 0.00000 -0.00011 0.00000 -0.00003 -0.00008 0.00003 0.00007 0.00000 0.00009 -0.00012 0.00002 0.00001 -0.00002 -0.00005 0.00004 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00003 -0.00004 -0.00002 0.00005 -0.00004 -0.00001 -0.00004 0.00005 0.00002 -0.00002 0.00000 0.00004 0.00002 0.00000 0.00001 -0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00012 -0.00019 -0.00018 0.00038 0.00015 -0.00005 -0.00007 -0.00006 0.00026 0.00027 0.00031 -0.00006 0.00003 0.00032 0.00026 0.00033 0.00019 0.00014 0.00020 0.00031 0.00026 0.00032 0.00085 0.00080 0.00084 0.00086 0.00080 0.00085 0.00076 0.00071 0.00075 0.00051 0.00054 0.00062 0.00057 0.00061 0.00069 0.00067 0.00070 0.00078 0.00086 0.00077 0.00098 0.00089 -0.00006 0.00016 -0.00018 0.00005 -0.00006 0.00003 0.00005 0.00015 0.00012 0.00006 -0.00012 -0.00019 -0.00008 -0.00003 -0.00018 -0.00013 0.00009 0.00015 0.00002 0.00009 0.00001 -0.00004 0.00008 0.00003 0.00128 0.00133 0.00129 0.00121 0.00127 0.00122 2.75590 1.89617 2.65493 2.76766 2.83129 2.46857 2.95727 2.93428 2.91964 2.10245 2.08731 2.08942 2.08796 2.08511 2.08892 2.08993 2.08890 2.78791 2.70290 2.68053 2.08565 2.67386 2.65766 2.06850 2.67773 2.68303 2.86913 2.06875 2.07083 2.08672 2.09321 2.08614 2.09215 2.09208 2.07844 1.80074 2.06189 2.12469 1.80792 1.86724 2.01800 1.91321 1.91792 1.93393 1.92760 1.93616 1.86849 1.90031 1.92787 1.90333 1.92064 1.93256 1.92254 1.89547 1.89212 1.89973 1.95594 1.94322 1.91138 1.89192 1.87322 1.88553 2.10136 2.12705 2.05477 2.12935 2.14490 2.00893 2.02121 2.15394 2.10802 2.12238 2.05023 2.11056 2.07271 2.10181 2.10852 2.10597 2.10258 2.07464 2.10249 2.09454 2.08615 1.95082 1.93519 1.94315 1.87330 1.88713 1.87079 1.94244 1.94270 1.83401 1.91429 1.91433 1.91454 0.65839 -1.45030 2.75805 -3.13537 0.00220 1.07229 -1.06894 -3.14011 -2.53390 1.72845 -0.43480 -3.12477 0.01798 -0.79827 1.33167 -2.86195 1.18971 -2.96353 -0.87397 -2.96411 -0.83417 1.25540 3.11520 -1.07227 1.03000 1.16580 -3.02168 -0.91941 -0.95397 1.14174 -3.03917 1.23357 -0.88879 -2.97288 -3.01143 1.14940 -0.93469 -0.89444 -3.01680 1.18230 -3.13057 0.00994 0.01646 -3.12621 0.00012 -3.13757 3.13648 -0.00120 3.13807 0.00231 0.00179 -3.13398 -3.14137 -0.00037 -0.00400 3.13701 0.00282 -3.13795 3.13838 -0.00238 0.00850 -3.13252 -3.11426 0.02791 -0.00791 3.13286 3.11477 -0.02765 -0.51355 1.57589 -2.62610 2.64727 -1.54647 0.53472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.004009 0.001015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.326327e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 12 12 12 13 14 15 15 15 16 16 16 5 29 10 16 4 9 5 6 7 17 18 19 20 21 22 23 24 9 10 11 25 13 14 26 13 14 15 27 28 30 31 32 33 34 35 1.4583 1.0034 1.4049 1.4646 1.4982 1.3063 1.565 1.5528 1.545 1.1126 1.1045 1.1057 1.1049 1.1034 1.1054 1.1059 1.1054 1.4753 1.4303 1.4185 1.1037 1.4149 1.4064 1.0946 1.417 1.4198 1.5183 1.0947 1.0958 1.1042 1.1077 1.1039 1.1071 1.1071 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 10 4 3 3 3 5 5 6 1 1 1 4 4 17 4 4 4 19 19 20 4 4 4 22 22 23 9 9 10 3 3 8 2 2 8 8 8 14 13 13 14 10 10 12 11 11 12 12 12 12 30 30 31 2 2 2 33 33 34 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 29 16 9 5 6 7 6 7 7 4 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 10 11 11 8 25 25 8 13 13 14 26 26 14 15 15 12 27 27 12 28 28 30 31 32 31 32 32 33 34 35 34 35 35 103.173 118.1381 121.7371 103.5834 106.9926 115.6245 109.6175 109.8871 110.8024 110.441 110.9406 107.0561 108.874 110.463 109.0507 110.0435 110.7209 110.1536 108.609 108.4108 108.8482 112.0718 111.3365 109.51 108.3992 107.3222 108.0397 120.398 121.8704 117.7309 122.0059 122.8917 115.1024 115.8065 123.4141 120.7791 121.6034 117.4677 120.9281 118.7581 120.4216 120.8113 120.6639 120.4709 118.8653 120.463 120.0096 119.5275 111.7714 110.877 111.3346 107.3318 108.1263 107.1909 111.294 111.3085 105.0816 109.6795 109.6833 109.6949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 16 16 10 10 10 9 9 9 4 4 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 10 10 11 11 9 9 11 11 9 9 10 10 2 2 8 8 8 8 26 26 14 14 15 15 13 13 15 15 13 13 13 14 14 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 5 5 5 10 10 16 16 16 4 4 4 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 4 17 18 8 13 33 34 35 5 6 7 8 25 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 3 25 3 25 2 13 2 13 14 26 14 26 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 28 30 31 32 30 31 37.7298 -83.0852 158.0352 -179.6653 0.1177 61.4406 -61.2419 -179.9113 -145.1969 99.0176 -24.9304 -179.0328 1.0283 -45.7558 76.284 -163.9965 68.1544 -169.8058 -50.0863 -169.8486 -47.8088 71.9107 178.4392 -61.4824 58.9663 66.7461 -173.1755 -52.7269 -54.7019 65.3764 -174.1749 70.6491 -50.955 -170.369 -172.5748 65.8211 -53.5929 -51.2856 -172.8897 67.6963 -179.418 0.5253 0.8871 -179.1696 0.0102 -179.779 179.7175 -0.0716 179.802 0.1303 0.0993 -179.5724 -179.9946 -0.0245 -0.222 179.7481 0.1662 -179.7895 179.8266 -0.129 0.4817 -179.4888 -178.4352 1.5942 -0.4541 179.5018 178.4585 -1.5856 -29.4974 90.2156 -150.5383 151.6081 -88.679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:15,6,7,16,14,11,13,9,5,12,8,10,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2/rA:35OON2CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s4;;s3s8;s2s8;s8;;s10s12;s11s12;s12;s2;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s13;s14;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.738441 0.000000 2.868616 3.996259 0.000000 2.475443 4.944022 1.486264 0.000000 1.431927 6.323435 2.415842 1.559322 0.000000 2.913855 5.147077 2.488911 1.536290 2.532382 0.000000 3.798604 5.099890 2.503217 1.539414 2.517074 2.531601 0.000000 5.004526 2.337557 2.400967 3.791807 4.787383 4.417220 4.387275 0.000000 4.107167 2.703496 1.294035 2.430884 3.658701 3.064198 3.007047 1.473539 0.000000 6.348118 1.377501 3.679994 4.936225 6.094932 5.360686 5.329718 1.419620 2.506085 0.000000 4.936499 3.622020 2.879873 4.364652 4.954754 5.151051 5.139318 1.402161 2.521566 2.411859 0.000000 7.310043 3.709545 5.096857 6.558073 7.336297 7.156594 7.149962 2.831685 4.304886 2.414048 2.427953 0.000000 7.382286 2.456813 4.862989 6.215080 7.250410 6.670831 6.651992 2.464877 3.802282 1.397719 2.808782 1.404440 0.000000 6.193048 4.155199 4.274635 5.760089 6.307052 6.495219 6.492033 2.438474 3.801520 2.781873 1.396010 1.403215 2.430826 0.000000 8.651301 4.963649 6.563574 8.034310 8.748301 8.627194 8.622709 4.325117 5.798328 3.784100 3.795339 1.493494 2.507972 2.511764 0.000000 8.161102 1.448604 5.440386 6.325114 7.744118 6.408497 6.366434 3.680935 4.148337 2.425818 4.834966 4.261876 2.858807 5.071937 5.207901 0.000000 2.069918 6.535554 2.654885 2.212946 1.104296 3.502478 2.784897 4.822992 3.873572 6.171051 4.803847 7.196566 7.234837 6.093321 8.556644 7.966326 0.000000 1.997374 7.157095 3.402734 2.217355 1.103586 2.792943 2.796565 5.801596 4.572537 7.058954 6.046451 8.412201 8.265274 7.405809 9.836020 8.542228 1.810614 0.000000 3.328839 6.053691 3.445708 2.187384 2.831541 1.094796 2.750479 5.464800 4.063890 6.377188 6.205856 8.232148 7.713033 7.564628 9.708232 7.252389 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AuxInfo=1/0/N:15,6,7,16,14,11,13,9,5,12,8,10,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2/rA:35OON2CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s4;;s3s8;s2s8;s8;;s10s12;s11s12;s12;s2;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s13;s14;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.719092 0.000000 2.664090 4.094433 0.000000 2.483956 5.028183 1.498176 0.000000 1.458333 6.254382 2.407284 1.564983 0.000000 3.042461 5.715553 2.452651 1.552807 2.547971 0.000000 3.827023 4.852836 2.575603 1.545025 2.545837 2.549978 0.000000 4.794096 2.401931 2.434283 3.827422 4.755919 4.565207 4.373566 0.000000 3.948080 2.788440 1.306312 2.451515 3.583430 3.304805 2.917273 1.475280 0.000000 6.191958 1.404943 3.720516 4.971664 6.023454 5.672364 5.197644 1.430312 2.521447 0.000000 4.631372 3.694996 2.918256 4.415816 5.009347 5.069436 5.297826 1.418482 2.529504 2.438449 0.000000 7.074185 3.767664 5.163748 6.632036 7.365324 7.257188 7.227843 2.869560 4.344789 2.460689 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3.786071 2.568595 0.000000 3.988757 5.179541 2.716415 2.201392 3.516130 1.104909 2.850004 4.336670 3.159335 5.256165 5.003152 6.960708 6.499423 6.291081 8.422444 6.453589 4.361089 3.776679 1.795262 0.000000 2.657711 6.241471 2.686308 2.193013 2.727680 1.103389 3.506329 4.737105 3.701628 5.964956 4.936071 7.212568 7.081562 6.233270 8.628789 7.636183 3.789885 2.919693 1.791796 1.796110 0.000000 4.678196 4.357483 2.959795 2.211907 3.524028 2.757883 1.105398 4.325776 2.916808 4.925267 5.433360 7.139035 6.339166 6.736309 8.642624 5.508562 3.746871 3.857081 2.993532 2.615520 3.806827 0.000000 4.121388 4.612927 2.805089 2.203090 2.852077 3.518574 1.105939 4.251666 2.938226 4.973747 5.202585 6.992915 6.321552 6.497650 8.471372 5.819373 2.536009 3.368675 3.807204 3.822105 4.365933 1.793526 0.000000 4.125655 5.910639 3.500008 2.179398 2.723392 2.850305 1.105401 5.462155 4.000854 6.301656 6.324697 8.318909 7.690238 7.702765 9.830985 7.118273 2.880386 2.637714 2.609159 3.309226 3.812194 1.780857 1.789462 0.000000 4.705034 2.349765 2.119071 2.716122 4.040175 3.517528 2.589828 2.185426 1.103682 2.677534 3.479520 4.909753 4.089418 4.650702 6.402371 3.726711 4.130748 4.853491 4.325646 3.188407 4.177827 2.256233 2.587339 3.677103 0.000000 3.727005 4.554202 2.577015 3.995514 4.338538 4.601212 5.118224 2.154664 2.716954 3.421645 1.094600 3.450648 3.909154 2.181382 4.734513 5.856336 4.543651 5.368438 5.657532 4.734653 4.296293 5.424907 5.113788 6.049981 3.801261 0.000000 8.230787 2.753314 5.869353 7.155045 8.163629 7.799102 7.327497 3.466998 4.703839 2.184367 3.909400 2.168877 1.094730 3.429892 2.736994 2.547070 8.087811 9.182877 8.801102 7.299062 8.031321 6.979602 7.026071 8.425170 4.781661 5.003864 0.000000 6.126074 5.320817 4.984516 6.458279 6.820884 7.006130 7.437616 3.454107 4.700724 3.917672 2.172631 2.179505 3.434993 1.095834 2.760067 6.196252 6.901610 7.863842 8.091621 6.960970 6.660116 7.605041 7.299260 8.438232 5.614087 2.517049 4.334747 0.000000 1.003421 5.959549 2.017475 2.414020 1.949500 3.055930 3.834709 3.894116 3.228846 5.313540 3.638611 6.085342 6.245033 4.893215 7.432639 7.417341 2.477015 2.833238 3.816803 3.798772 2.657287 4.554504 4.062084 4.383080 4.125332 2.726531 7.303140 5.151208 0.000000 9.237444 5.088381 7.277139 8.718928 9.531060 9.247396 9.220514 4.911514 6.360307 4.109134 4.607435 2.183627 2.713184 3.433389 1.104242 5.009421 9.520142 10.589778 10.327471 8.819944 9.207833 8.999846 8.975897 10.323444 6.755832 5.567206 2.489223 3.758309 8.242441 0.000000 8.764507 5.474557 7.101255 8.570965 9.126483 9.324161 9.113604 4.879719 6.327420 4.345553 4.334232 2.175037 3.081135 3.077473 1.107678 5.622411 8.961825 10.223037 10.399666 9.096201 9.248720 9.093212 8.721671 10.194448 6.859134 5.177785 3.180263 3.184460 7.797736 1.781870 0.000000 8.537251 5.866621 6.999046 8.491633 9.087241 8.978982 9.258136 4.905287 6.358226 4.606276 4.103954 2.177939 3.419701 2.718899 1.103929 6.182557 9.130874 10.144267 10.083075 8.702073 8.741297 9.206440 9.068569 10.329565 7.014175 4.822259 3.728642 2.516399 7.542410 1.787878 1.780006 0.000000 8.696348 2.132691 6.063558 7.010542 8.312290 7.463639 6.824786 4.116828 4.776628 2.788167 5.124657 4.215721 2.868178 5.172444 4.992262 1.107114 8.327584 9.183847 8.315850 6.738975 7.939463 6.161898 6.659655 7.840022 4.352961 6.120224 2.349955 6.198709 7.884234 4.581628 5.527455 5.873200 0.000000 8.595783 2.132850 6.067061 7.021674 8.127808 7.822446 6.688425 4.119461 4.782570 2.786980 5.128353 4.212209 2.864095 5.174302 4.974497 1.107087 7.901614 9.051453 8.655309 7.299797 8.353805 6.208551 6.235749 7.700201 4.363532 6.127229 2.343555 6.202342 7.816094 4.749244 5.156778 6.012912 1.810208 0.000000 8.527433 2.047668 5.901454 6.555768 7.859062 7.163099 5.989616 4.449053 4.633107 3.334391 5.724799 5.362070 3.948663 6.104490 6.335844 1.099860 7.754737 8.640432 7.860537 6.501666 7.851081 5.272052 5.711935 6.906520 3.875416 6.601852 3.641234 7.191536 7.852346 6.092799 6.704368 7.277382 1.804347 1.804453 0.000000 0.8606104 0.2617514 0.2112747 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= 193 193 193 193 194 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 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= 9045 NPrTT= 45543 LenC2= 8099 LenP2D= 26201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.52D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.687582395491 -710.777642231068 -0.090059835577 -710.963314212429 -0.185671981361 -710.975438271287 -0.012124058858 -711.006001176008 -0.030562904722 -711.008501111815 -0.002499935806 -711.008639890978 -0.000138779163 -711.008663930062 -0.000024039084 -711.008667132008 -0.000003201946 -711.008678947441 -0.000011815433 -711.008679028963 -0.000000081522 -711.008679136265 -0.000000107302 -711.008679225505 -0.000000089240 -711.008679229456 -0.000000003950 -711.008679229900 -0.000000000445 -711.008679229982 -0.000000000082 -711.008679230003 -0.000000000021 -711.008679230 17 7.080974587680e+02 -3.826550287467e+03 1.322810141924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63374762e+00 1.39318585e+00 -4.74176991e-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 8 8 7 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 -0.001454411 -0.022005224 -0.008121788 -0.005830878 0.007474386 -0.005756747 -0.006574458 -0.012253668 0.003813792 -0.007949451 0.003154283 0.008449849 -0.003221597 0.004265935 -0.002368081 -0.000427382 -0.007909835 -0.004311110 0.001624818 0.003289291 0.001017103 -0.003004192 0.000259122 -0.000178930 0.009684490 0.003981369 -0.002378807 -0.008970300 -0.001575161 0.002999554 -0.007272683 -0.008613859 0.007233541 0.006066881 -0.001950136 -0.001252347 -0.000803532 -0.000504936 0.000234277 -0.002136331 -0.003453919 0.002359793 0.011906126 -0.002813504 0.002025453 -0.012772901 0.003319236 -0.001974280 0.001028288 0.008221646 0.003580354 -0.000022318 0.005690415 0.001470560 -0.006914456 0.002538926 0.001093018 0.005290685 0.006002605 -0.002708306 0.000969713 -0.002367115 -0.000000530 0.003483636 0.004214631 -0.004390171 0.002399476 -0.000704445 0.005955715 -0.007111948 -0.000771474 -0.000710509 -0.004022773 -0.000837085 0.000528249 -0.001796712 0.001741106 -0.001130219 0.005211151 0.003544202 -0.003297540 0.002771390 -0.004509723 0.002914276 0.006590215 0.002827294 0.000952656 0.001845072 0.002233318 -0.003453295 0.002823501 0.001925467 0.003500596 -0.000736547 -0.003385027 0.001382877 0.006661072 -0.001078193 -0.005773317 0.007096028 0.005098051 0.002232060 0.005570329 0.004952020 -0.003937746 0.022005224 0.005160375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.018345652159 -711.018373213844 -0.000027561685 -711.018372418509 0.000000795335 -711.018373399630 -0.000000981121 -711.018373424781 -0.000000025151 -711.018373433373 -0.000000008591 -711.018373433597 -0.000000000224 -711.018373433646 -0.000000000049 -711.018373433655 -0.000000000009 -711.018373434 9 7.074429602486e+02 -3.810817020208e+03 1.315250436608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 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 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 -18.802864 -18.723296 -13.992173 -9.974118 -9.960636 -9.937342 -9.936654 -9.926610 -9.922517 -9.915292 -9.910124 -9.907427 -9.902387 -9.899424 -9.887070 -9.878272 -0.978314 -0.899487 -0.837924 -0.783787 -0.725854 -0.701547 -0.683969 -0.650255 -0.632175 -0.618240 -0.595170 -0.568026 -0.548142 -0.524736 -0.488148 -0.466975 -0.452744 -0.423939 -0.422635 -0.421677 -0.414545 -0.400354 -0.395279 -0.380249 -0.378348 -0.373991 -0.364079 -0.350811 -0.347785 -0.344633 -0.339091 -0.329560 -0.325140 -0.312226 -0.309090 -0.304854 -0.287758 -0.282861 -0.272267 -0.248565 -0.218886 -0.203382 -0.197109 -0.187196 -0.078524 -0.031929 0.002873 0.031512 0.078564 0.081695 0.088850 0.094324 0.098624 0.108756 0.112086 0.122444 0.129665 0.138117 0.140166 0.144072 0.149077 0.152146 0.155671 0.158557 0.164226 0.170270 0.171460 0.177208 0.182735 0.193441 0.201039 0.209267 0.217227 0.219454 0.221870 0.233981 0.240038 0.244208 0.245654 0.254691 0.258224 0.270911 0.277385 0.283279 0.288363 0.296174 0.300978 0.312843 0.321289 0.329367 0.340203 0.351411 0.356397 0.362650 0.365088 0.375496 0.377465 0.380076 0.400380 0.403492 0.408266 0.411677 0.414712 0.418517 0.426018 0.438514 0.446534 0.450033 0.458069 0.489465 0.509910 0.520919 0.541969 0.547530 0.566614 0.575997 0.618375 0.635314 0.646908 0.654429 0.668815 0.696066 0.712872 0.723040 0.738826 0.798713 0.802402 0.804719 0.820326 0.855891 0.859243 0.886475 0.910138 0.928541 0.938693 0.957163 0.978965 0.989511 1.003620 1.013750 1.036876 1.042042 1.056901 1.063589 1.077432 1.079185 1.088169 1.094352 1.111692 1.116416 1.152417 1.156788 1.173624 1.181305 1.189173 1.243671 1.253512 1.268631 1.279980 1.294684 1.344301 1.370573 1.448823 1.562025 1.701566 1.780477 22.294411 22.499991 22.506555 22.533650 22.583534 22.603275 22.621274 22.638024 22.646563 22.658711 22.704627 22.713794 22.794609 31.560754 41.532439 41.549467 29.116477 29.118613 22.046048 15.955639 15.958327 15.953949 15.960303 15.956406 15.958913 15.952988 15.953452 15.954209 15.954620 15.955952 15.956103 15.956279 2.536325 2.432987 1.945570 1.547022 1.537908 1.606171 1.653273 1.535997 1.586539 1.357121 1.552921 1.575247 1.503188 1.568326 1.374590 1.560864 1.337065 1.287588 1.196905 1.407951 1.199481 1.202934 1.161362 0.960597 1.366047 1.223030 1.330919 1.153110 1.199043 1.200462 1.115639 1.430548 1.437599 1.291913 1.504243 1.259108 2.022847 1.551875 1.278219 1.979861 1.341643 1.854224 1.712179 2.132762 1.578407 1.570855 1.589046 1.916148 1.224978 1.430636 1.197572 1.269520 1.286552 1.724295 1.239273 1.329683 1.253598 1.144614 1.268501 1.229351 1.281350 1.235389 1.441882 1.220557 1.325256 1.095015 1.109571 1.167831 1.479296 1.153968 1.363188 1.250992 1.470496 1.498182 1.158056 1.482515 1.451882 1.532153 1.385298 1.483155 1.779935 1.435902 1.674776 1.574186 1.348523 1.759370 1.362217 1.439077 1.441870 1.195310 1.625768 1.603136 1.496106 1.823297 2.338442 1.916200 1.850226 1.695030 2.089810 2.271516 2.223682 1.835207 2.669674 1.703646 1.936327 2.148486 1.764187 1.776087 1.840807 2.426531 2.011425 1.875072 2.060330 2.155361 1.873181 2.231184 3.277478 2.147912 2.357239 2.841982 2.212160 2.189896 2.258483 2.444562 2.382751 2.722859 2.553737 2.465540 2.751082 2.792892 2.885572 3.093201 2.809380 3.055155 2.866479 3.046721 3.024914 2.643326 2.731502 2.822781 2.515518 2.818052 2.631581 2.773956 2.745634 2.659012 2.675919 2.654784 2.702055 2.861491 2.672155 2.640554 2.841302 2.920818 2.814766 2.686254 2.921685 2.763274 2.745569 2.729046 2.839842 3.314836 2.925551 3.893239 4.788542 5.411188 57.410887 57.400191 57.404705 57.413057 57.407190 57.399789 57.398840 57.398287 57.394770 57.377142 57.394271 57.397457 57.383156 80.068234 105.850354 105.841744 7.074429602486D+02 PT3754.500S 2018-03-14T19:19:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N 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 -0.441832 -0.283421 -0.077167 0.215541 -0.360758 -0.717773 -0.742403 0.240119 -0.358741 0.241932 -0.356925 0.509072 -0.561682 -0.431357 -0.826493 -0.535611 0.199383 0.195051 0.214277 0.221154 0.246417 0.218611 0.229463 0.222560 0.252495 0.266464 0.250696 0.239014 0.342088 0.224705 0.238737 0.230694 0.226243 0.225378 0.244072 0.00000 -9.93734 -9.93665 -9.92661 -9.92252 -9.91529 -9.91012 -9.90743 -9.90239 -9.89942 -9.88707 -9.87827 -0.97831 -0.89949 -0.83792 -0.78379 -0.72585 -0.70155 -0.68397 -0.65025 -0.63218 -0.61824 -0.59517 -0.56803 -0.54814 -0.52474 -0.48815 -0.46697 -0.45274 -0.42394 -0.42264 -0.42168 -0.41454 -0.40035 -0.39528 -0.38025 -0.37835 -0.37399 -0.36408 -0.35081 -0.34778 -0.34463 -0.33909 -0.32956 -0.32514 -0.31223 -0.30909 -0.30485 -0.28776 -0.28286 -0.27227 -0.24856 -0.21889 -0.20338 -0.19711 -0.18720 -0.07852 -0.03193 0.00287 0.03151 0.07856 0.08170 0.08885 0.09432 0.09862 0.10876 0.11209 0.12244 0.12967 0.13812 0.14017 0.14407 0.14908 0.15215 0.15567 0.15856 0.16423 0.17027 0.17146 0.17721 0.18274 0.19344 0.20104 0.20927 0.21723 0.21945 0.22187 0.23398 0.24004 0.24421 0.24565 0.25469 0.25822 0.27091 0.27739 0.28328 0.28836 0.29617 0.30098 0.31284 0.32129 0.32937 0.34020 0.35141 0.35640 0.36265 0.36509 0.37550 0.37747 0.38008 0.40038 0.40349 0.40827 0.41168 0.41471 0.41852 0.42602 0.43851 0.44653 0.45003 0.45807 0.48947 0.50991 0.52092 0.54197 0.54753 0.56661 0.57600 0.61838 0.63531 0.64691 0.65443 0.66882 0.69607 0.71287 0.72304 0.73883 0.79871 0.80240 0.80472 0.82033 0.85589 0.85924 0.88648 0.91014 0.92854 0.93869 0.95716 0.97897 0.98951 1.00362 1.01375 1.03688 1.04204 1.05690 1.06359 1.07743 1.07918 1.08817 1.09435 1.11169 1.11642 1.15242 1.15679 1.17362 1.18130 1.18917 1.24367 1.25351 1.26863 1.27998 1.29468 1.34430 1.37057 1.44882 1.56202 1.70157 1.78048 22.29441 22.49999 22.50656 22.53365 22.58353 22.60328 22.62127 22.63802 22.64656 22.65871 22.70463 22.71379 22.79461 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32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13235 0.85949 0.94576 0.90468 1.07006 1.04571 1.32373 0.28293 0.35115 0.53082 1.13231 0.85939 0.94211 0.90375 1.15954 1.02204 1.25267 0.36550 0.22006 0.42818 1.15973 0.83036 0.87224 0.77957 0.93046 1.09112 0.89392 -0.02592 0.29702 0.29084 1.17445 0.81400 0.73908 0.47602 0.77897 0.87545 0.87918 0.00980 0.01787 0.04290 1.17444 0.81416 0.74234 0.61954 0.92156 0.75255 0.90189 0.17833 0.07584 0.14826 1.17426 0.81428 0.72682 0.68842 0.90981 0.92684 0.86595 0.20606 0.21624 0.15890 1.17424 0.81429 0.72329 0.71483 0.91999 0.87111 0.92191 0.24130 0.14014 0.22850 1.17429 0.81386 0.74837 0.47021 0.89869 0.89706 0.82986 -0.12956 -0.13883 0.16083 1.17442 0.81399 0.76831 0.55626 0.90490 0.91596 0.76195 0.00595 0.22382 0.22507 1.17447 0.81379 0.77313 0.35593 0.95189 0.77415 0.79768 -0.00756 -0.01708 0.16220 1.17440 0.81396 0.75520 0.55487 0.94290 0.89735 0.76494 0.11612 0.12387 0.20497 1.17445 0.81399 0.76023 0.39682 0.90660 0.88582 0.76788 -0.14390 -0.17090 0.13064 1.17429 0.81402 0.74220 0.55521 0.90674 0.90635 0.83431 0.17790 0.15718 0.26868 1.17436 0.81407 0.74759 0.55653 0.91221 0.90767 0.80430 0.06226 0.19181 0.24138 1.17419 0.81431 0.72353 0.73282 0.87384 0.93190 0.92651 0.15557 0.24458 0.23367 1.17435 0.81431 0.74840 0.68732 0.85731 0.83847 0.93812 0.15055 0.14799 0.17729 0.51533 0.29845 0.51683 0.28769 0.51013 0.28355 0.51094 0.27303 0.50697 0.24544 0.51036 0.27517 0.50920 0.26358 0.50916 0.26412 0.51310 0.23370 0.51211 0.22788 0.51578 0.24225 0.51556 0.24982 0.46894 0.18290 0.51034 0.26622 0.50615 0.25482 0.50960 0.26097 0.51157 0.26442 0.51161 0.26448 0.51285 0.24130 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 H H H H H H H H H H H H H H H H H H H -0.446671 -0.285549 -0.119346 0.192281 -0.328913 -0.687573 -0.749602 0.275222 -0.350620 0.221411 -0.348572 0.478369 -0.536887 -0.412168 -0.810933 -0.534103 0.186220 0.195480 0.206317 0.216037 0.247583 0.214461 0.227224 0.226719 0.253202 0.260010 0.241969 0.234614 0.348160 0.223441 0.239030 0.229427 0.224004 0.223904 0.245848 0.00000 1.66624919e+00 1.60481804e+00 -8.50081806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2352 4.0790 -2.1607 6.2645 -86.5705 -94.1968 -99.9800 -7.5653 4.0352 -1.2065 7.0119 -0.6143 -6.3976 -7.5653 4.0352 -1.2065 90.4923 35.9949 18.6691 66.6348 53.4447 -18.6993 25.0575 17.9945 -11.8534 -33.9128 -4834.9388 -1209.7155 -556.6013 -299.8094 202.4787 -173.6100 207.8475 150.1980 248.9373 -1122.4682 -982.7714 -303.6625 115.7864 73.6954 -67.7733 0 -711.0183734 4.02E-9 1.155E-5 5.2131775,-0.4567314,-4.7564461,-5.6245993,3.0000486,-0.8969987 C01 [X(C13H19N1O2)] 1.6662492 1.604818 -0.8500818 @ 0.000021178 0.000002501 0.000000999 0.000001206 -0.000017557 0.000011287 0.000018312 -0.000007250 -0.000017439 -0.000037629 0.000010396 0.000015471 0.000018303 0.000010827 -0.000005247 0.000041622 0.000008082 0.000028069 -0.000011208 -0.000027099 0.000002468 0.000007832 -0.000008834 0.000010430 -0.000022957 -0.000003632 -0.000010924 -0.000013833 0.000030516 0.000009581 -0.000019792 0.000014088 -0.000012111 0.000015510 -0.000000695 -0.000002472 0.000004487 -0.000004916 -0.000010882 0.000013369 -0.000001434 0.000005141 -0.000018133 0.000009209 -0.000005715 0.000006050 -0.000001148 0.000005982 0.000001808 -0.000020587 -0.000002336 -0.000010530 0.000001788 -0.000013543 -0.000013412 0.000005075 -0.000008958 -0.000006928 -0.000002087 -0.000005903 -0.000002741 -0.000002511 -0.000004461 0.000007460 0.000000677 -0.000002972 -0.000002473 0.000005819 0.000010478 0.000000099 0.000006841 0.000016339 0.000001656 0.000002607 -0.000002370 0.000004949 -0.000007209 -0.000006925 -0.000001879 0.000007616 -0.000005928 0.000000488 -0.000004849 -0.000003338 -0.000011211 -0.000004092 0.000002793 0.000006562 0.000006842 -0.000000753 0.000003506 -0.000010948 0.000004703 0.000005906 -0.000006075 -0.000013665 -0.000000785 0.000002694 -0.000001915 -0.000002186 0.000002677 0.000007864 -0.000004606 0.000002668 0.000006253 202.1445999999999 AuxInfo=1/0/N:15,6,7,16,14,11,13,9,5,12,8,10,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2/rA:35OON2CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s4;;s3s8;s2s8;s8;;s10s12;s11s12;s12;s2;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s13;s14;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000272313 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:15,6,7,16,14,11,13,9,5,12,8,10,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2/rA:35OON2CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s4;;s3s8;s2s8;s8;;s10s12;s11s12;s12;s2;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s13;s14;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19903.inp" -scrdir="/scratch/" chk=000272313-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272313 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 1 1 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 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 2 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 (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| 0.000175 0.000043 0.129818 0.029219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.609298e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1077.1052488945 198 460 198 60 60 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 0 202.1445999999999 AuxInfo=1/0/N:15,6,7,16,14,11,13,9,5,12,8,10,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2/rA:35OON2CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s4;;s3s8;s2s8;s8;;s10s12;s11s12;s12;s2;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s13;s14;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.719092 0.000000 2.664090 4.094433 0.000000 2.483955 5.028183 1.498175 0.000000 1.458333 6.254382 2.407284 1.564983 0.000000 3.042461 5.715553 2.452651 1.552808 2.547971 0.000000 3.827022 4.852836 2.575603 1.545025 2.545837 2.549978 0.000000 4.794096 2.401930 2.434284 3.827422 4.755919 4.565208 4.373566 0.000000 3.948080 2.788439 1.306313 2.451515 3.583430 3.304805 2.917273 1.475280 0.000000 6.191958 1.404943 3.720516 4.971664 6.023454 5.672365 5.197644 1.430312 2.521447 0.000000 4.631373 3.694997 2.918257 4.415815 5.009347 5.069437 5.297826 1.418483 2.529504 2.438449 0.000000 7.074185 3.767664 5.163748 6.632036 7.365324 7.257188 7.227843 2.869560 4.344789 2.460689 2.453227 0.000000 7.187833 2.483011 4.906169 6.259746 7.202251 6.918205 6.584908 2.473686 3.821749 1.414938 2.814708 1.416996 0.000000 5.890132 4.225222 4.323942 5.821756 6.371482 6.426842 6.658382 2.465925 3.823167 2.821850 1.406371 1.419792 2.441215 0.000000 8.425684 5.030785 6.655598 8.134205 8.808326 8.732923 8.739730 4.387609 5.862810 3.851530 3.847226 1.518286 2.547908 2.555251 0.000000 8.180558 1.464580 5.557578 6.438297 7.681941 7.076795 6.111481 3.747148 4.252100 2.461631 4.899608 4.293896 2.876944 5.123523 5.236167 0.000000 2.127060 6.208290 2.772298 2.193980 1.112594 3.501844 2.677584 4.828629 3.736642 6.009086 5.121960 7.356195 7.162212 6.429399 8.771592 7.587008 0.000000 2.071630 7.149573 3.375294 2.208578 1.104539 2.716805 2.895195 5.779950 4.529064 7.020315 6.065891 8.432992 8.238260 7.434481 9.883354 8.554640 1.805578 0.000000 3.535394 6.577257 3.423731 2.193292 2.842649 1.105652 2.753882 5.603702 4.269383 6.664437 6.150669 8.340163 7.951213 7.519183 9.823912 7.891690 3.786071 2.568594 0.000000 3.988757 5.179541 2.716415 2.201392 3.516130 1.104909 2.850004 4.336670 3.159335 5.256166 5.003153 6.960709 6.499423 6.291081 8.422444 6.453589 4.361090 3.776680 1.795263 0.000000 2.657711 6.241471 2.686308 2.193013 2.727681 1.103389 3.506329 4.737105 3.701628 5.964956 4.936071 7.212568 7.081562 6.233270 8.628788 7.636182 3.789885 2.919694 1.791796 1.796110 0.000000 4.678196 4.357482 2.959795 2.211907 3.524028 2.757884 1.105398 4.325775 2.916808 4.925267 5.433360 7.139035 6.339165 6.736309 8.642624 5.508561 3.746871 3.857081 2.993534 2.615521 3.806828 0.000000 4.121387 4.612927 2.805089 2.203091 2.852077 3.518575 1.105939 4.251666 2.938227 4.973748 5.202585 6.992916 6.321553 6.497651 8.471372 5.819373 2.536009 3.368675 3.807204 3.822106 4.365934 1.793526 0.000000 4.125654 5.910639 3.500007 2.179398 2.723391 2.850305 1.105401 5.462154 4.000853 6.301656 6.324697 8.318908 7.690237 7.702765 9.830984 7.118272 2.880386 2.637714 2.609158 3.309226 3.812194 1.780857 1.789461 0.000000 4.705034 2.349764 2.119071 2.716122 4.040175 3.517529 2.589828 2.185426 1.103682 2.677534 3.479520 4.909753 4.089417 4.650703 6.402371 3.726710 4.130748 4.853491 4.325647 3.188408 4.177828 2.256233 2.587340 3.677103 0.000000 3.727005 4.554202 2.577015 3.995514 4.338537 4.601213 5.118224 2.154665 2.716954 3.421646 1.094600 3.450648 3.909155 2.181383 4.734513 5.856336 4.543651 5.368438 5.657532 4.734654 4.296293 5.424907 5.113788 6.049980 3.801261 0.000000 8.230787 2.753314 5.869353 7.155044 8.163628 7.799102 7.327497 3.466997 4.703838 2.184366 3.909400 2.168876 1.094730 3.429892 2.736994 2.547070 8.087811 9.182877 8.801102 7.299062 8.031321 6.979601 7.026071 8.425169 4.781660 5.003864 0.000000 6.126075 5.320817 4.984517 6.458279 6.820884 7.006130 7.437617 3.454107 4.700724 3.917672 2.172631 2.179505 3.434993 1.095834 2.760067 6.196252 6.901611 7.863843 8.091622 6.960970 6.660115 7.605041 7.299260 8.438232 5.614087 2.517050 4.334747 0.000000 1.003422 5.959549 2.017475 2.414020 1.949500 3.055931 3.834709 3.894116 3.228846 5.313541 3.638611 6.085342 6.245033 4.893215 7.432638 7.417341 2.477016 2.833238 3.816803 3.798772 2.657287 4.554504 4.062085 4.383080 4.125333 2.726530 7.303140 5.151208 0.000000 9.237444 5.088381 7.277139 8.718927 9.531060 9.247396 9.220514 4.911514 6.360306 4.109134 4.607435 2.183627 2.713184 3.433389 1.104242 5.009421 9.520142 10.589778 10.327472 8.819945 9.207832 8.999846 8.975898 10.323443 6.755832 5.567206 2.489223 3.758309 8.242441 0.000000 8.764508 5.474557 7.101256 8.570965 9.126484 9.324161 9.113604 4.879719 6.327420 4.345553 4.334232 2.175037 3.081135 3.077473 1.107678 5.622411 8.961826 10.223037 10.399667 9.096201 9.248720 9.093211 8.721671 10.194448 6.859134 5.177786 3.180263 3.184461 7.797737 1.781870 0.000000 8.537251 5.866621 6.999046 8.491633 9.087241 8.978983 9.258136 4.905288 6.358227 4.606276 4.103955 2.177939 3.419702 2.718899 1.103929 6.182557 9.130875 10.144267 10.083075 8.702074 8.741297 9.206440 9.068569 10.329565 7.014175 4.822260 3.728642 2.516399 7.542410 1.787877 1.780006 0.000000 8.696348 2.132691 6.063558 7.010542 8.312290 7.463639 6.824786 4.116828 4.776627 2.788167 5.124657 4.215722 2.868178 5.172444 4.992262 1.107114 8.327584 9.183848 8.315851 6.738975 7.939463 6.161898 6.659656 7.840021 4.352960 6.120225 2.349956 6.198709 7.884234 4.581628 5.527455 5.873200 0.000000 8.595783 2.132850 6.067061 7.021675 8.127808 7.822447 6.688426 4.119461 4.782570 2.786979 5.128354 4.212208 2.864095 5.174302 4.974497 1.107087 7.901615 9.051454 8.655309 7.299798 8.353806 6.208551 6.235750 7.700201 4.363532 6.127230 2.343555 6.202342 7.816095 4.749244 5.156777 6.012911 1.810208 0.000000 8.527433 2.047668 5.901453 6.555768 7.859062 7.163099 5.989616 4.449053 4.633107 3.334391 5.724799 5.362070 3.948662 6.104490 6.335845 1.099861 7.754737 8.640432 7.860537 6.501666 7.851081 5.272052 5.711935 6.906520 3.875415 6.601852 3.641235 7.191537 7.852346 6.092800 6.704368 7.277382 1.804348 1.804454 0.000000 C13H19NO2 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 0 202.1445999999999 AuxInfo=1/0/N:15,6,7,16,14,11,13,9,5,12,8,10,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2/rA:35OON2CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s4;;s3s8;s2s8;s8;;s10s12;s11s12;s12;s2;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s13;s14;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8606104 0.2617514 0.2112747 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= 9045 NPrTT= 45543 LenC2= 8099 LenP2D= 26201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.52D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.717022453067 -710.793492232223 -0.076469779156 -710.973445523356 -0.179953291133 -710.994511439366 -0.021065916010 -711.014822646713 -0.020311207346 -711.018151952627 -0.003329305914 -711.018342390002 -0.000190437375 -711.018363102888 -0.000020712886 -711.018367053087 -0.000003950200 -711.018337702580 0.000029350507 -711.018337793816 -0.000000091236 -711.018337915313 -0.000000121497 -711.018338019899 -0.000000104586 -711.018338028396 -0.000000008497 -711.018338029276 -0.000000000880 -711.018338029338 -0.000000000062 -711.018338029326 0.000000000012 -711.018338029 17 7.074430898447e+02 -3.810817207812e+03 1.315250531044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 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= 19701 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025012. 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= 19701 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= 8.28D-15 1.00D-09 XBig12= 5.32D+02 1.52D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 1.53D+02 1.96D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 5.32D-01 6.38D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 1.26D-04 9.12D-04. 55 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 1.21D-08 9.89D-06. 5 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 7.62D-13 7.31D-08. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 4.78D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 482 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.976 7.755 169.671 2.136 -1.990 96.505 416.305 1.099 315.404 4.765 -5.479 148.981 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1949S 2018-03-14T19:28:05.000+01:00 -18.80285 -18.72330 -13.99217 -9.97411 -9.96063 -9.93735 -9.93665 -9.92660 -9.92252 -9.91530 -9.91012 -9.90742 -9.90238 -9.89943 -9.88706 -9.87828 -0.97831 -0.89949 -0.83792 -0.78378 -0.72586 -0.70155 -0.68397 -0.65025 -0.63218 -0.61824 -0.59517 -0.56803 -0.54814 -0.52473 -0.48815 -0.46697 -0.45274 -0.42394 -0.42263 -0.42168 -0.41454 -0.40035 -0.39528 -0.38025 -0.37835 -0.37399 -0.36408 -0.35081 -0.34779 -0.34463 -0.33909 -0.32956 -0.32514 -0.31223 -0.30909 -0.30485 -0.28776 -0.28286 -0.27227 -0.24856 -0.21889 -0.20338 -0.19711 -0.18720 -0.07853 -0.03193 0.00288 0.03152 0.07857 0.08169 0.08885 0.09433 0.09863 0.10876 0.11209 0.12244 0.12966 0.13811 0.14017 0.14407 0.14908 0.15215 0.15568 0.15856 0.16423 0.17027 0.17147 0.17721 0.18273 0.19344 0.20104 0.20926 0.21723 0.21946 0.22189 0.23398 0.24004 0.24421 0.24566 0.25470 0.25822 0.27089 0.27740 0.28330 0.28836 0.29618 0.30101 0.31286 0.32128 0.32937 0.34022 0.35140 0.35641 0.36263 0.36507 0.37550 0.37746 0.38009 0.40037 0.40352 0.40826 0.41168 0.41471 0.41855 0.42608 0.43853 0.44650 0.45003 0.45806 0.48947 0.50991 0.52089 0.54197 0.54755 0.56665 0.57599 0.61837 0.63528 0.64692 0.65441 0.66881 0.69604 0.71285 0.72302 0.73880 0.79869 0.80240 0.80470 0.82031 0.85589 0.85925 0.88648 0.91014 0.92854 0.93869 0.95716 0.97896 0.98951 1.00362 1.01372 1.03688 1.04205 1.05688 1.06360 1.07743 1.07918 1.08817 1.09435 1.11168 1.11636 1.15241 1.15678 1.17358 1.18126 1.18913 1.24367 1.25351 1.26864 1.27998 1.29466 1.34430 1.37057 1.44880 1.56203 1.70156 1.78049 22.29441 22.49999 22.50656 22.53365 22.58353 22.60328 22.62127 22.63802 22.64656 22.65871 22.70463 22.71379 22.79461 31.56076 41.53244 41.54948 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 H H H H H H H H H H H H H H H H H H H -0.446644 -0.285603 -0.119353 0.192390 -0.329047 -0.687670 -0.749611 0.275180 -0.350460 0.221617 -0.348531 0.478291 -0.536958 -0.412202 -0.810921 -0.534033 0.186249 0.195519 0.206341 0.216048 0.247603 0.214444 0.227237 0.226731 0.253117 0.259977 0.241956 0.234618 0.348153 0.223441 0.239024 0.229423 0.223977 0.223873 0.245826 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 O O N C C C C C C C C C C C C C -0.098491 -0.285603 -0.119353 0.192390 0.052721 -0.017678 -0.081199 0.275180 -0.097343 0.221617 -0.088555 0.478291 -0.295002 -0.177584 -0.119033 0.159643 0.00000 -1.89047198e+00 1.58143228e+00 2.47956170e-02 2.44976355e+02 7.75501449e+00 1.69671041e+02 2.13629739e+00 -1.98965569e+00 9.65047452e+01 -8.8269 -7.8865 -3.9909 0.0006 0.0007 0.0010 12.4407 25.1821 53.8351 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 12.3197 24.9238 53.8256 66.5097 92.0734 101.6060 118.4079 176.2191 182.9185 188.4444 199.1459 216.7128 236.0886 244.4585 256.4670 276.7327 326.4122 344.1855 347.8681 381.5522 426.3948 442.5326 484.1335 502.4539 525.8792 567.6290 582.6754 591.1548 638.7383 703.1957 742.4277 760.8543 829.3553 835.7413 860.0153 866.7937 896.8374 906.1310 928.7777 966.5064 976.7821 991.5946 996.3494 1005.0783 1014.2159 1019.2884 1043.5588 1111.1704 1115.5624 1139.9906 1151.3733 1163.5629 1191.0327 1212.1258 1220.1675 1233.4887 1266.1758 1286.1197 1316.2530 1348.4620 1367.4848 1380.6111 1389.4935 1397.1485 1402.1014 1407.7976 1442.6229 1456.9345 1460.2367 1466.5319 1469.5034 1470.9550 1473.8648 1475.1960 1479.4626 1481.6089 1500.6506 1576.5017 1609.5191 1624.7301 2938.2498 2962.6032 2975.2698 2975.8485 2982.5462 3037.0788 3052.2694 3053.8166 3057.1193 3072.0376 3075.5938 3081.5565 3087.4500 3098.4696 3125.1174 3132.9778 3149.6813 3162.4445 3356.0788 3.6876 1.0442 3.5262 4.6124 3.1552 2.9972 4.5550 3.1164 2.1695 2.6397 2.1336 1.5142 2.4628 1.1979 1.4971 2.1801 2.4129 3.0608 2.8426 3.9047 3.0336 2.8581 4.2611 3.7176 5.4430 3.1391 4.0399 3.5032 1.2347 5.8874 3.3087 4.4717 1.3489 3.0109 1.4795 2.7485 2.2394 4.2525 1.4118 1.4011 1.4044 2.3020 2.0770 2.1611 2.2086 1.5524 1.5643 1.2607 2.1386 1.4077 1.3589 1.8295 2.8591 2.0151 2.0202 1.8216 4.6690 1.6036 1.3083 1.8419 1.2152 1.3312 2.1083 1.2250 1.3013 2.5967 1.2838 1.0576 1.0505 1.0512 1.1155 1.0933 1.0834 1.0890 1.0550 1.0584 2.7505 6.9693 6.3140 6.8210 1.0678 1.0327 1.0390 1.0353 1.0350 1.0870 1.1041 1.0954 1.0945 1.0994 1.0997 1.0995 1.0999 1.0998 1.0997 1.0887 1.0903 1.0953 1.0634 0.0003 0.0004 0.0060 0.0120 0.0158 0.0182 0.0376 0.0570 0.0428 0.0552 0.0499 0.0419 0.0809 0.0422 0.0580 0.0984 0.1515 0.2136 0.2027 0.3349 0.3250 0.3298 0.5884 0.5530 0.8869 0.5959 0.8081 0.7213 0.2968 1.7152 1.0745 1.5252 0.5467 1.2391 0.6447 1.2167 1.0613 2.0572 0.7175 0.7711 0.7895 1.3336 1.2148 1.2862 1.3385 0.9503 1.0037 0.9171 1.5681 1.0779 1.0614 1.4593 2.3896 1.7444 1.7721 1.6329 4.4103 1.5628 1.3355 1.9733 1.3389 1.4949 2.3983 1.4089 1.5073 3.0322 1.5742 1.3227 1.3198 1.3320 1.4192 1.3938 1.3866 1.3962 1.3605 1.3689 3.6494 10.2053 9.6371 10.6086 5.4316 5.3402 5.4188 5.4020 5.4248 5.9074 6.0607 6.0190 6.0269 6.1133 6.1292 6.1516 6.1772 6.2208 6.3276 6.2961 6.3729 6.4542 7.0571 0.4502 0.3995 2.3482 1.4294 3.3795 4.3752 6.7563 4.1389 0.7659 1.9141 1.1956 0.1575 0.7447 0.1265 0.0187 1.6889 1.3577 0.2245 2.8040 14.3185 4.1074 7.4151 3.2622 2.0735 8.3819 3.9452 2.7178 12.6487 138.4747 4.2341 0.6106 5.0686 44.2658 19.7452 4.2260 3.4830 8.1785 7.6209 0.6475 1.2441 1.7458 18.6609 40.6883 57.0288 28.9801 2.6659 23.2619 0.3997 38.6595 83.2828 0.4805 48.7605 35.2533 13.0097 13.6338 13.5773 105.1920 31.1794 15.5542 7.1755 28.5807 31.2971 16.6460 10.2592 87.9073 69.5785 10.9920 3.6081 1.4892 14.3437 74.7810 1.9854 20.3639 2.2455 21.0242 6.0702 10.7182 24.7801 185.5834 47.6649 91.8137 69.2489 37.3123 21.0728 30.5354 21.8694 41.9717 42.3250 23.2351 14.4402 30.7697 77.5892 18.1356 15.7383 21.2539 10.5707 16.4236 7.8637 131.0476 8 8 7 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 0.01 -0.04 0.21 0.00 0.00 0.10 0.00 0.00 -0.04 0.00 0.01 -0.05 0.03 -0.08 0.08 -0.05 0.17 -0.03 0.01 -0.06 -0.20 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.01 0.19 0.07 -0.19 0.06 0.03 -0.07 0.11 -0.05 0.18 -0.04 -0.07 0.23 -0.12 -0.06 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