Gaussian 09 GINC-KIMIK2033 CBGUSER 000244656 EM64L-G09RevD.01 24-Jan-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 201.14446099999992 0 1 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,5,3,4,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11)/CRV:12.4,13.1/rA:29S1P4NNNCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5;s10;s11s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31418.inp" -scrdir="/scratch/" chk=000244656.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 000244656 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 32 31 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 14.0030740 14.0030740 14.0030740 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 0 1 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 2 3 4 5 6 7 8 9 10 11 7 14 15 16 17 9 18 19 20 21 12 22 23 13 24 25 13 26 27 28 29 1.9421 1.7659 1.7713 1.7533 1.4951 1.4971 1.4974 1.4959 1.5038 1.5024 1.5125 1.0967 1.0969 1.0953 1.0959 1.512 1.0959 1.0959 1.0961 1.0988 1.5443 1.1072 1.1137 1.5441 1.114 1.1103 1.5411 1.106 1.1006 1.1013 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 2 2 2 10 3 3 7 7 14 3 3 6 6 16 4 4 9 9 18 4 4 8 8 20 5 5 5 12 12 22 5 5 5 13 13 24 10 10 10 13 13 26 11 11 11 12 12 28 2 2 2 2 2 2 3 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 6 7 8 9 10 11 11 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 13 26 27 26 27 27 12 28 29 28 29 29 112.81 113.7615 114.0134 103.7355 107.536 104.0766 119.8879 121.7 120.2015 119.6515 114.0772 114.1837 105.6594 114.3238 122.3037 120.4094 121.1897 110.5283 122.1549 114.3357 120.9863 120.3298 110.8455 122.0086 114.4845 120.7804 120.3633 110.9458 114.3799 122.2269 120.391 120.9021 110.7461 107.1848 113.6852 106.3274 112.2517 110.6672 106.5888 107.3213 106.1287 114.04 110.8467 112.3809 105.9707 105.9447 110.5459 111.3713 110.3712 111.7446 106.9186 106.166 111.1331 110.8038 111.6379 110.565 106.6032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 2 2 2 2 2 2 2 2 11 11 11 2 2 2 10 10 10 14 14 15 15 18 18 19 19 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 14 15 16 17 18 19 20 21 12 22 23 12 22 23 13 24 25 13 24 25 16 17 16 17 20 21 20 21 13 26 27 13 26 27 13 26 27 12 28 29 12 28 29 12 28 29 11 28 29 11 28 29 11 28 29 -30.9745 -103.0428 92.5837 20.5154 -157.5504 130.3813 -86.9448 -15.6444 150.1217 -138.5779 37.7218 109.0222 -165.8933 -44.242 -40.0288 81.6225 69.6019 -168.7468 135.8349 -1.9896 -0.6542 -138.8666 -0.2075 -138.6159 137.6272 -0.5682 98.5945 -26.0505 -143.0102 -27.6519 -152.2969 90.7434 -99.3675 142.0624 25.7915 26.8138 -91.7564 151.9728 -146.3205 0.01 -0.1586 146.172 -146.3207 -0.2602 -0.0983 145.9622 17.7855 -101.7987 139.4903 143.2957 23.7115 -94.9995 -97.7556 142.6602 23.9491 -15.654 -137.2316 104.4371 99.8222 -21.7553 -140.0866 -141.8048 96.6177 -21.7136 -1.2953 119.9586 -121.5416 118.4035 -120.3427 -1.8428 -122.7601 -1.5063 116.9936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 174 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 29 29 29 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= 7021 NPrTT= 33730 LenC2= 6638 LenP2D= 21310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.81D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00104 0.00334 0.00579 0.00831 0.01098 0.02233 0.02352 0.02464 0.02884 0.03478 0.03694 0.03961 0.04040 0.04147 0.04224 0.04441 0.04608 0.04932 0.04986 0.05112 0.05325 0.05783 0.05858 0.06322 0.07134 0.07203 0.07886 0.08161 0.08195 0.08420 0.09072 0.09839 0.10926 0.11267 0.11496 0.12104 0.12182 0.12294 0.14180 0.14503 0.15893 0.16454 0.17399 0.17663 0.17918 0.20440 0.20729 0.22513 0.23123 0.25897 0.26510 0.27164 0.27555 0.28120 0.28730 0.29373 0.29856 0.29956 0.30585 0.30971 0.31432 0.32195 0.32226 0.32513 0.32696 0.32931 0.33081 0.33177 0.33528 0.33615 0.33810 0.34002 0.34066 0.34098 0.34143 0.34148 0.34173 0.34182 0.34504 0.45434 RFO step: Lambda=-1.09498572D-06. 1 2 3 0.00236622 0.00000293 0.00000000 0.00015511 0.00015510 0.00015510 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.97374 3.41075 3.40573 3.23716 2.86559 2.86638 2.86645 2.87020 2.80126 2.79006 2.86613 2.06717 2.07615 2.07537 2.06736 2.86537 2.07531 2.06693 2.06700 2.07607 2.94881 2.08194 2.09483 2.94595 2.09630 2.08449 2.96282 2.08530 2.08666 2.08635 2.08581 2.04127 2.04833 1.99813 1.71018 1.81940 1.80653 2.04239 2.06131 2.03466 2.05343 2.16296 2.19021 1.90479 1.98956 2.05063 2.09875 2.03603 2.03076 2.05814 1.99169 2.03040 2.10457 2.02587 2.05440 1.98702 2.03724 2.10016 2.02787 1.99075 2.05265 2.10280 2.02992 2.03082 1.81303 1.92603 1.91512 1.97997 1.93475 1.89373 1.81128 1.92081 1.92697 1.92999 1.98706 1.88704 1.84523 1.92220 1.93581 1.92555 1.95500 1.88057 1.84337 1.93722 1.92194 1.95649 1.92513 1.88020 0.48838 -0.70999 2.69272 1.49435 -1.73698 -2.93535 -0.65391 0.53750 -2.85329 -1.66188 1.56568 2.75708 -2.99958 -0.12378 -0.74787 2.12793 1.03286 -2.37452 2.43030 -0.03417 0.01331 -2.45574 0.02730 -2.43367 2.46384 -0.00516 2.32457 0.19662 -1.88928 -0.58866 -2.71661 1.48068 -2.30068 1.91695 -0.16486 0.60811 -1.45744 2.74394 -2.61006 0.00028 0.01137 2.62171 -2.61767 -0.00038 0.00234 2.61963 0.32090 -1.75920 2.44376 2.41259 0.33250 -1.74774 -1.73489 2.46820 0.38796 -0.37123 -2.49553 1.70717 1.68798 -0.43632 -2.51681 -2.46673 1.69215 -0.38834 0.03002 2.14184 -2.04625 2.10790 -2.06347 0.03163 -2.08042 0.03140 2.12649 0.00019 -0.00010 -0.00020 0.00001 -0.00006 -0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00008 0.00000 0.00001 -0.00006 0.00001 0.00001 0.00007 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00004 0.00006 -0.00003 -0.00006 -0.00005 -0.00006 -0.00004 0.00000 0.00004 -0.00004 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00006 0.00008 -0.00001 -0.00001 0.00005 -0.00005 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00004 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00006 -0.00003 0.00000 0.00001 0.00004 0.00006 0.00009 0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00003 0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00004 0.00004 0.00002 0.00001 0.00001 0.00099 0.00000 -0.00125 0.00019 0.00032 0.00027 -0.00017 -0.00017 0.00027 0.00036 -0.00008 -0.00003 0.00002 0.00000 -0.00004 0.00014 -0.00001 -0.00004 -0.00002 0.00004 -0.00037 -0.00008 0.00002 0.00039 -0.00010 0.00004 -0.00021 0.00010 -0.00002 -0.00003 0.00001 -0.00014 -0.00042 -0.00021 0.00017 0.00103 -0.00031 -0.00091 -0.00073 -0.00018 0.00039 -0.00094 -0.00148 -0.00135 -0.00003 -0.00018 -0.00011 -0.00023 0.00032 0.00010 -0.00010 -0.00039 -0.00007 0.00027 0.00017 -0.00019 -0.00011 0.00011 0.00004 -0.00006 -0.00014 0.00006 -0.00017 0.00021 -0.00020 0.00040 -0.00058 0.00004 0.00000 0.00029 0.00074 -0.00087 0.00018 -0.00014 0.00002 0.00000 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-0.00042 -0.00067 -0.00098 -0.00095 0.00077 0.00052 0.00013 0.00026 -0.00254 -0.00266 -0.00273 -0.00113 -0.00124 -0.00131 0.00205 0.00220 0.00222 0.00055 0.00070 0.00071 -0.00074 0.00001 -0.00063 0.00011 0.00019 0.00052 0.00024 0.00056 0.00123 0.00157 0.00143 0.00151 0.00185 0.00171 0.00146 0.00180 0.00167 0.00018 0.00011 0.00015 -0.00001 -0.00009 -0.00004 -0.00009 -0.00016 -0.00012 -0.00088 -0.00088 -0.00079 -0.00126 -0.00125 -0.00117 -0.00108 -0.00108 -0.00100 3.97430 3.41074 3.40493 3.23710 2.86561 2.86640 2.86649 2.87004 2.80119 2.78998 2.86633 2.06713 2.07617 2.07539 2.06729 2.86549 2.07528 2.06690 2.06697 2.07610 2.94895 2.08192 2.09486 2.94612 2.09628 2.08449 2.96296 2.08527 2.08663 2.08630 2.08581 2.04088 2.04831 1.99785 1.71064 1.81974 1.80659 2.04157 2.06124 2.03461 2.05379 2.16281 2.19042 1.90441 1.98965 2.05039 2.09889 2.03564 2.03102 2.05743 1.99172 2.03018 2.10457 2.02637 2.05443 1.98696 2.03705 2.10019 2.02803 1.99085 2.05225 2.10288 2.02982 2.03098 1.81307 1.92625 1.91495 1.97995 1.93465 1.89376 1.81136 1.92064 1.92714 1.92989 1.98708 1.88703 1.84497 1.92205 1.93602 1.92546 1.95521 1.88065 1.84331 1.93721 1.92189 1.95659 1.92516 1.88019 0.49071 -0.70742 2.69514 1.49701 -1.73428 -2.93241 -0.65495 0.53665 -2.85416 -1.66256 1.56430 2.75590 -2.99984 -0.12577 -0.74856 2.12550 1.03278 -2.37635 2.42988 -0.03484 0.01233 -2.45670 0.02807 -2.43314 2.46397 -0.00490 2.32202 0.19396 -1.89201 -0.58979 -2.71785 1.47937 -2.29863 1.91915 -0.16264 0.60866 -1.45674 2.74465 -2.61080 0.00029 0.01074 2.62182 -2.61748 0.00014 0.00258 2.62020 0.32213 -1.75763 2.44519 2.41410 0.33434 -1.74602 -1.73343 2.47000 0.38963 -0.37104 -2.49542 1.70732 1.68796 -0.43641 -2.51686 -2.46682 1.69199 -0.38845 0.02914 2.14096 -2.04705 2.10665 -2.06472 0.03046 -2.08150 0.03032 2.12549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000036 0.009655 0.002366 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.035324e-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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 2 3 4 5 6 7 8 9 10 11 7 14 15 16 17 9 18 19 20 21 12 22 23 13 24 25 13 26 27 28 29 2.1028 1.8049 1.8022 1.713 1.5164 1.5168 1.5169 1.5188 1.4824 1.4764 1.5167 1.0939 1.0986 1.0982 1.094 1.5163 1.0982 1.0938 1.0938 1.0986 1.5604 1.1017 1.1085 1.5589 1.1093 1.1031 1.5679 1.1035 1.1042 1.104 1.1038 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 1 1 1 3 3 4 2 2 2 2 2 2 10 3 3 7 7 14 3 3 6 6 16 4 4 9 9 18 4 4 8 8 20 5 5 5 12 12 22 5 5 5 13 13 24 10 10 10 13 13 26 11 11 11 12 12 28 2 2 2 2 2 2 3 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 6 7 8 9 10 11 11 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 13 26 27 26 27 27 12 28 29 28 29 29 116.956 117.3605 114.4845 97.9863 104.2441 103.5065 117.0204 118.1046 116.5772 117.6528 123.9285 125.49 109.1363 113.9932 117.4923 120.2496 116.6557 116.354 117.9227 114.1153 116.3332 120.5828 116.0736 117.7084 113.8479 116.7253 120.3301 116.1881 114.0614 117.6081 120.4818 116.3057 116.3576 103.879 110.3536 109.7282 113.4439 110.8529 108.5026 103.7788 110.0543 110.4074 110.5802 113.85 108.1197 105.7239 110.1341 110.914 110.3257 112.0133 107.7485 105.6174 110.9946 110.1189 112.0986 110.302 107.7273 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 2 2 2 2 2 2 2 2 11 11 11 2 2 2 10 10 10 14 14 15 15 18 18 19 19 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 10 10 10 26 26 26 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 14 15 16 17 18 19 20 21 12 22 23 12 22 23 13 24 25 13 24 25 16 17 16 17 20 21 20 21 13 26 27 13 26 27 13 26 27 12 28 29 12 28 29 12 28 29 11 28 29 11 28 29 11 28 27.9823 -40.6794 154.2817 85.62 -99.5214 -168.1831 -37.4661 30.7965 -163.4815 -95.219 89.7066 157.9692 -171.8634 -7.0921 -42.8498 121.9215 59.1787 -136.0501 139.246 -1.9577 0.7626 -140.7038 1.5644 -139.4387 141.1676 -0.2957 133.1878 11.2654 -108.2477 -33.728 -155.6504 84.8365 -131.8195 109.8331 -9.4457 34.8424 -83.505 157.2162 -149.5456 0.0159 0.6515 150.213 -149.9817 -0.0218 0.134 150.0938 18.3861 -100.7947 140.0169 138.2313 19.0506 -100.1379 -99.4021 141.4172 22.2287 -21.2697 -142.9831 97.8136 96.714 -24.9994 -144.2027 -141.3333 96.9533 -22.25 1.72 122.7181 -117.2418 120.774 -118.2279 1.8122 -119.1992 1.7989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 201.14446099999992 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,5,3,4,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11)/CRV:12.4,13.1/rA:29S1P4NNNCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5;s10;s11s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.942102 0.000000 3.090206 1.765917 0.000000 3.111538 1.771340 2.782365 0.000000 3.101136 1.753265 2.838689 2.778899 0.000000 3.399773 2.825769 1.495082 3.665493 4.209205 0.000000 4.096701 2.852756 1.497102 3.052477 4.082680 1.512524 0.000000 3.940322 2.836974 4.139309 1.497404 3.129501 5.142262 4.491308 0.000000 3.353986 2.827946 4.070175 1.495927 3.828091 4.665067 4.240034 1.512046 0.000000 4.441181 2.736188 3.095684 3.319530 1.503825 4.589023 4.084319 3.632847 4.609917 0.000000 3.394372 2.736696 3.529337 4.157807 1.502438 4.723987 4.975721 4.535659 5.093354 2.395520 0.000000 5.031348 3.549967 3.333040 4.558053 2.453264 4.681432 4.423691 5.106120 5.916870 1.544262 2.466682 0.000000 4.488113 3.561330 3.616597 4.988912 2.454181 4.786417 4.993033 5.554046 6.173654 2.463222 1.544107 1.541147 0.000000 4.121644 3.678085 2.188286 4.700026 4.834521 1.096656 2.273673 6.156159 5.743916 5.105635 5.087164 4.865359 4.873590 0.000000 3.003465 3.022458 2.278394 3.767745 4.622319 1.096851 2.282352 5.212246 4.440394 5.271050 5.120717 5.512173 5.439264 1.802597 0.000000 4.257738 3.062498 2.277370 2.640194 4.416100 2.278867 1.095302 4.021355 3.615287 4.483735 5.519042 5.124277 5.752620 3.190484 2.644454 0.000000 5.102655 3.713394 2.189617 3.866483 4.642135 2.272163 1.095879 5.198766 5.141006 4.298423 5.486796 4.427099 5.219904 2.621019 3.191768 1.804134 0.000000 3.960464 3.029678 4.551294 2.276585 2.805932 5.677490 5.190078 1.095901 2.276680 3.467648 4.054025 4.941024 5.219470 6.625483 5.759879 4.886530 5.891816 0.000000 4.989500 3.702717 4.738202 2.191660 3.845318 5.763982 4.862696 1.095882 2.272098 3.966091 5.306424 5.477701 6.166044 6.768042 5.932495 4.291554 5.404188 1.805720 0.000000 4.180893 3.690034 4.632085 2.189295 4.817253 5.009972 4.453216 2.272606 1.096130 5.448023 6.120432 6.744093 7.113645 6.106425 4.719256 3.610123 5.306132 3.188312 2.620525 0.000000 2.873329 3.020449 4.446555 2.279978 4.047602 4.911629 4.812386 2.280397 1.098808 5.109708 5.083282 6.328607 6.321999 5.950049 4.497752 4.302392 5.807505 2.637195 3.190470 1.806148 0.000000 4.694795 2.787532 2.852003 2.894300 2.196622 4.295236 3.458092 3.341863 4.290022 1.107212 3.355641 2.214859 3.373167 4.896730 5.029025 3.730944 3.567248 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0.36385 -0.49571 -0.08145 -0.70776 -0.08591 -0.08757 0.43532 0.30731 0.01104 0.27071 -0.05138 1.14738 0.43229 -0.41443 -0.78607 -0.83481 0.21813 -0.10078 0.24454 -0.59612 0.07790 0.46364 -0.30583 0.98047 -1.54470 0.11655 -1.19765 -0.66361 -0.13340 -0.68877 0.25506 0.12130 0.77750 -1.15322 0.22198 0.59465 0.17050 -0.59959 -0.01578 2.35066 0.06037 -0.30638 0.79737 0.29744 0.08349 -0.26270 -0.29200 0.18455 0.00245 -0.09553 -0.10674 0.06231 -0.04669 0.01777 -0.03170 -0.09446 0.04923 0.08603 0.02367 0.06840 0.09409 0.01342 0.03898 -0.02837 0.00989 -0.01257 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74106 1.22734 0.97750 1.00963 1.05935 0.93681 1.80227 1.80456 1.79029 0.21102 0.21053 0.21251 0.73894 0.76928 0.59785 0.82127 0.88008 0.42598 0.74225 1.22729 0.95436 1.02596 0.99547 0.52433 1.83054 1.82972 1.83228 0.16562 0.16585 0.16271 0.56878 0.56076 0.62566 0.41975 0.41122 0.37133 1.15977 0.83038 0.85503 0.89472 1.06732 0.92145 0.94306 0.34192 0.16050 0.17335 1.15976 0.83039 0.85472 0.89270 0.94401 0.89393 1.09438 0.21437 0.11250 0.38649 1.15956 0.83068 0.83264 0.84284 0.91162 1.14714 0.91848 0.15125 0.44653 0.11500 1.17431 0.81434 0.75312 0.58242 0.87083 0.86313 0.90566 0.15219 0.12350 0.14048 1.17430 0.81435 0.75372 0.58566 0.86897 0.90434 0.86756 0.15051 0.17307 0.09382 1.17430 0.81434 0.75268 0.58636 0.91310 0.77318 0.95574 0.14653 0.07482 0.18552 1.17431 0.81432 0.75220 0.59070 0.87058 0.81279 0.95449 0.10203 0.11593 0.21923 1.17437 0.81418 0.73604 0.62777 0.88897 0.92297 0.80635 0.15245 0.16132 0.10365 1.17436 0.81418 0.73411 0.62808 0.82923 0.90292 0.88492 0.11491 0.16444 0.13636 1.17429 0.81425 0.72789 0.61022 0.89784 0.89010 0.87814 0.14780 0.15619 0.12613 1.17429 0.81427 0.72839 0.59992 0.90975 0.91108 0.84586 0.19968 0.19267 0.07141 0.51484 0.25363 0.50725 0.22978 0.50828 0.22677 0.51590 0.25145 0.50851 0.22607 0.51573 0.25208 0.51521 0.25182 0.50490 0.22002 0.51333 0.23480 0.51318 0.26331 0.51322 0.25904 0.50581 0.22700 0.51255 0.24050 0.51689 0.25753 0.51633 0.25811 0.51466 0.24372 0.8716 -0.5615 -3.0174 3.1905 -86.5758 -88.1921 -99.3185 0.4630 3.5949 -0.5432 4.7863 3.1700 -7.9564 0.4630 3.5949 -0.5432 30.4970 4.6668 -68.6601 -0.9426 -6.7510 -16.4598 19.1668 0.3719 -21.2406 3.8675 -1732.9399 -1080.4695 -892.5132 -58.8675 46.1125 -81.9204 41.6223 60.6755 16.8677 -482.3813 -447.7385 -329.8387 10.7601 13.0894 -24.6010 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 0 201.14446099999992 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,5,3,4,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11)/CRV:12.4,13.1/rA:29S1P4NNNCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5;s10;s11s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.102811 0.000000 3.334721 1.804892 0.000000 3.339659 1.802235 2.722051 0.000000 3.215917 1.713033 2.777343 2.761274 0.000000 3.570437 2.836184 1.516403 4.109158 3.717893 0.000000 3.682256 2.852675 1.516823 3.504680 4.188676 1.516689 0.000000 3.631847 2.827558 4.140805 1.516861 3.590483 5.410198 4.781772 0.000000 3.612065 2.845308 3.612242 1.518844 4.146199 4.786738 3.810613 1.516287 0.000000 4.634282 2.822511 3.213349 3.338350 1.482361 4.265835 4.726405 4.323729 4.853792 0.000000 3.519490 2.837434 3.976870 4.061538 1.476436 4.543866 5.294906 4.572153 5.316358 2.410847 0.000000 5.379009 3.895425 4.067256 4.801903 2.396268 4.681532 5.540008 5.768898 6.293875 1.560446 2.490875 0.000000 4.784120 3.890046 4.465711 5.145827 2.388834 4.823847 5.843506 5.891272 6.525342 2.493835 1.558932 1.567858 0.000000 4.593789 3.708576 2.201163 4.920625 4.261846 1.093900 2.273449 6.307231 5.708622 4.508855 5.025468 4.665043 4.970630 0.000000 2.993103 2.913529 2.246030 4.453672 3.785564 1.098649 2.236623 5.559997 5.053825 4.625590 4.307621 4.914283 4.696810 1.862969 0.000000 3.212438 2.947713 2.251008 3.510618 4.531051 2.232542 1.098240 4.522574 3.432263 5.319792 5.549678 6.219272 6.328058 3.161162 2.496770 0.000000 4.742635 3.729770 2.203083 4.030387 4.959731 2.277189 1.094001 5.355850 4.249655 5.243774 6.166911 6.078594 6.597251 2.624372 3.168844 1.859874 0.000000 3.113542 2.905289 4.505438 2.248566 3.591335 5.594476 5.147746 1.098206 2.236718 4.600412 4.256249 5.891468 5.720550 6.553021 5.528289 4.769217 5.883831 0.000000 4.679857 3.700824 4.913112 2.199723 4.138453 6.285147 5.640931 1.093771 2.273863 4.589663 5.104846 6.078977 6.343744 7.106776 6.520862 5.475387 6.099026 1.860807 0.000000 4.652860 3.725183 4.130433 2.204090 4.957481 5.339797 4.170308 2.275562 1.093812 5.431442 6.228981 6.923266 7.340221 6.170537 5.764661 3.870034 4.338975 3.167209 2.623474 0.000000 3.070486 2.931345 3.680051 2.249525 4.468626 4.562277 3.570139 2.232151 1.098606 5.401546 5.497132 6.718530 6.758612 5.575545 4.657463 2.905912 4.137151 2.497028 3.162837 1.862895 0.000000 4.881070 2.858219 2.688076 3.137024 2.132422 3.854647 4.134559 4.378352 4.602098 1.101714 3.340385 2.239801 3.383618 4.007153 4.457263 4.860314 4.464688 4.867032 4.648100 5.010260 5.196464 0.000000 5.226667 3.456764 4.094384 3.509776 2.129704 5.280646 5.571360 4.209797 4.993124 1.108538 2.872398 2.212549 3.086377 5.573184 5.635582 6.088003 6.042981 4.528884 4.218717 5.503665 5.691056 1.793818 0.000000 4.063274 3.485360 4.844411 4.347445 2.129248 5.560978 6.168615 4.533341 5.550374 2.864536 1.109312 3.057234 2.208311 6.086730 5.331999 6.345489 7.026044 4.123610 4.896227 6.459426 5.820400 3.897790 2.902982 0.000000 2.871130 2.885092 4.088996 4.353690 2.128940 4.382480 5.192639 4.777420 5.398685 3.347871 1.103066 3.401063 2.244471 4.969835 3.891703 5.289386 6.173223 4.280341 5.476527 6.397949 5.357987 4.134707 3.903536 1.791213 0.000000 5.675570 4.178280 3.875898 5.193585 2.995641 4.250297 5.238260 6.350463 6.642288 2.199577 3.245865 1.103494 2.208578 3.997778 4.589271 6.046309 5.675567 6.543108 6.738324 7.210295 7.004166 2.402732 3.045698 4.005623 3.959989 0.000000 6.375069 4.855538 5.061266 5.539508 3.278201 5.741746 6.546118 6.405675 7.054835 2.210076 3.250938 1.104215 2.230536 5.661695 6.013458 7.248276 7.011501 6.562577 6.553744 7.622007 7.580477 2.859846 2.382788 3.520455 4.242940 1.783222 0.000000 5.615902 4.862156 5.555494 6.011358 3.285919 5.916710 6.940704 6.597105 7.388147 3.279147 2.209636 2.231480 1.104048 6.038821 5.738963 7.396321 7.696830 6.351654 6.952203 8.215137 7.651825 4.252472 3.590769 2.386842 2.845084 2.952772 2.397302 0.000000 4.786147 4.140830 4.453223 5.636201 2.963050 4.452507 5.678621 6.489909 6.938271 3.222703 2.198250 2.208476 1.103765 4.489163 4.206559 6.180628 6.453260 6.287341 7.069684 7.772392 7.030652 3.902452 4.012080 3.052994 2.417198 2.334364 2.971463 1.783064 0.000000 0.7972057 0.4978517 0.4467752 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 33730 LenC2= 6588 LenP2D= 20984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.99D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1216.79693957792 -1216.86535272348 -0.068413145560 -1217.05966998386 -0.194317260374 -1217.05616843330 0.003501550555 -1217.06560956144 -0.009441128137 -1217.06746447704 -0.001854915599 -1217.06748811109 -0.000023634056 -1217.06749363918 -0.000005528084 -1217.06784919855 -0.000355559375 -1217.06784952167 -0.000000323116 -1217.06784952072 0.000000000945 -1217.06784968559 -0.000000164869 -1217.06784969532 -0.000000009733 -1217.06784969556 -0.000000000236 -1217.06784969559 -0.000000000035 -1217.06784969558 0.000000000012 -1217.06784969560 -0.000000000018 -1217.06784970 17 1.213104239736e+03 -5.111499675593e+03 1.559882021650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.42930792e-01 -2.20914375e-01 -1.18711757e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 15 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020786025 0.012753848 0.065488587 0.008803867 -0.011944289 -0.031624027 -0.000036527 0.000125675 -0.004840575 0.003846640 -0.001681981 -0.005532336 0.000458281 0.013537278 -0.005988005 -0.001178519 0.016554192 0.000098820 -0.004237449 0.007518470 -0.016046224 -0.000720029 -0.015123885 -0.007414887 -0.014484068 -0.006272355 -0.000192972 0.007203774 -0.015489883 -0.004809803 0.009879888 -0.013230308 0.011452347 0.000837985 0.007488730 -0.010475479 0.004145828 0.008996444 0.004288594 0.002255227 -0.000622459 -0.002963429 0.000397541 -0.009909083 0.000085494 0.000895801 -0.004228850 0.008702867 0.002366794 0.002830711 0.000653752 0.000558933 0.007664778 0.006148883 -0.002899803 0.001293631 -0.001900124 0.001226107 -0.000257168 -0.004057346 0.009672615 0.003610445 0.000442855 -0.002642000 0.000343857 0.005775010 -0.000916624 0.003254561 -0.000068957 -0.000845520 0.003300584 -0.002092137 -0.005098827 -0.004005581 -0.006752478 -0.001009860 -0.002068435 0.001857884 0.001904549 -0.002341739 -0.001398701 0.001728732 -0.001220919 0.001404053 -0.001327309 -0.000876268 -0.000241664 0.065488587 0.010271138 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1217.08680310575 -1217.09359583122 -0.006792725478 -1217.09330341834 0.000292412880 -1217.09368411598 -0.000380697633 -1217.09369067435 -0.000006558376 -1217.09369368951 -0.000003015158 -1217.09398180546 -0.000288115945 -1217.09398233367 -0.000000528214 -1217.09398215889 0.000000174777 -1217.09398240359 -0.000000244699 -1217.09398241208 -0.000000008486 -1217.09398241270 -0.000000000621 -1217.09398241276 -0.000000000057 -1217.09398241276 -0.000000000008 -1217.09398241 14 1.212591456619e+03 -5.055708275016e+03 1.532218266288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -88.035985 -76.463188 -14.018770 -14.018385 -14.008520 -9.938693 -9.937033 -9.936691 -9.936147 -9.924947 -9.924529 -9.896654 -9.896551 -7.636381 -6.434710 -5.662359 -5.649255 -5.649124 -4.651360 -4.650712 -4.649837 -0.896848 -0.879465 -0.848650 -0.717860 -0.663466 -0.661421 -0.606392 -0.588714 -0.566112 -0.559957 -0.551384 -0.524023 -0.495605 -0.468124 -0.466659 -0.437118 -0.433910 -0.421423 -0.395676 -0.379803 -0.357959 -0.347277 -0.343975 -0.340179 -0.336332 -0.322148 -0.314500 -0.309357 -0.304697 -0.300902 -0.289876 -0.279840 -0.227443 -0.220227 -0.193209 -0.191950 -0.185353 -0.033486 0.011121 0.015147 0.028555 0.045330 0.063405 0.081100 0.083197 0.085544 0.095093 0.099806 0.105021 0.116923 0.117234 0.123193 0.129218 0.134382 0.144022 0.155711 0.181088 0.184991 0.188621 0.192860 0.201979 0.210485 0.218686 0.221940 0.239431 0.244692 0.253661 0.261953 0.264246 0.270690 0.275719 0.280096 0.282008 0.284966 0.293458 0.301015 0.312892 0.326802 0.343682 0.346029 0.355481 0.358714 0.376879 0.378552 0.392409 0.411959 0.412997 0.417894 0.434308 0.456273 0.460447 0.498551 0.512596 0.519391 0.531536 0.549312 0.562607 0.603493 0.611147 0.625355 0.632023 0.640188 0.679599 0.750016 0.772014 0.794669 0.815338 0.846427 0.864830 0.877277 0.892811 0.896745 0.932222 0.950777 0.968130 0.990046 1.001032 1.026269 1.032900 1.041511 1.065402 1.087112 1.102398 1.113820 1.158984 1.164600 1.174321 1.214557 1.227671 1.237320 1.250820 1.270887 1.327788 1.353785 1.430535 1.511339 4.737161 4.751124 4.798513 5.183752 5.194542 5.236566 6.309093 7.337843 22.439381 22.451315 22.473725 22.581438 22.587252 22.590798 22.616536 22.676149 31.461720 31.471320 31.513762 166.683771 191.538948 121.096428 106.132762 22.047279 22.047137 22.047658 15.957709 15.957659 15.957407 15.957409 15.959150 15.959054 15.958951 15.957799 18.393299 15.606122 17.449611 17.469419 17.469590 14.669915 14.671449 14.674646 1.751451 1.751927 1.770037 1.678205 1.772048 1.484777 2.120167 1.782001 1.392013 1.409079 1.670926 1.407945 1.557311 1.172368 1.172777 1.106856 0.980843 1.190690 1.356532 1.418569 1.447350 1.294285 1.084062 1.089277 1.418238 1.573380 1.531966 1.383745 1.329653 1.441090 1.559891 1.127537 1.709871 1.747393 1.690098 1.735224 1.745694 2.901993 2.158352 2.153017 2.176115 1.355736 1.650826 1.324286 1.370429 1.434457 1.233220 1.374107 1.252682 1.237413 1.173983 1.149162 1.250974 1.268763 1.231723 1.338299 1.582309 1.250301 1.354075 1.525139 1.123400 1.141128 1.157559 1.341861 1.384283 1.624905 1.564319 1.247732 1.388125 1.271531 1.396381 1.239680 1.641640 1.205064 1.107053 1.624270 1.684527 1.464872 2.132217 1.785731 2.121555 2.090066 2.489503 1.402574 2.340654 2.206453 2.774318 2.152729 2.338185 1.940743 2.181736 2.349387 1.918982 2.585973 2.280854 2.209208 2.400393 2.356885 2.132625 2.450808 2.501909 2.320439 2.804613 2.373642 2.523298 2.464226 2.540450 2.670845 2.586801 2.775784 2.726556 2.967592 2.978396 2.765681 2.977008 2.906906 2.942915 2.841864 2.866913 2.617295 2.747526 2.590296 2.686705 2.583931 2.735968 2.589144 2.698813 2.756150 2.693930 2.838657 2.817767 2.754838 3.982970 3.878788 3.953863 2.877478 11.809581 11.497363 11.514431 13.844257 13.842222 13.690715 25.468610 29.575911 57.411434 57.409768 57.412830 57.391946 57.396553 57.379921 57.387881 57.371737 80.072672 80.072795 80.076584 431.489061 495.013321 1.212591456619D+03 PT3772.800S 2018-01-24T06:40:24.000+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 S P N N N C C C C C C C C H H H H H H H H H H H H H H H H -0.216265 0.586137 -0.347474 -0.383253 -0.355751 -0.379973 -0.386297 -0.376565 -0.406583 -0.388066 -0.383521 -0.422866 -0.447334 0.231538 0.262970 0.264946 0.232652 0.265421 0.232192 0.232974 0.275082 0.251873 0.223505 0.227745 0.267189 0.246954 0.225583 0.225561 0.241623 0.00000 -9.93869 -9.93703 -9.93669 -9.93615 -9.92495 -9.92453 -9.89665 -9.89655 -7.63638 -6.43471 -5.66236 -5.64925 -5.64912 -4.65136 -4.65071 -4.64984 -0.89685 -0.87947 -0.84865 -0.71786 -0.66347 -0.66142 -0.60639 -0.58871 -0.56611 -0.55996 -0.55138 -0.52402 -0.49560 -0.46812 -0.46666 -0.43712 -0.43391 -0.42142 -0.39568 -0.37980 -0.35796 -0.34728 -0.34397 -0.34018 -0.33633 -0.32215 -0.31450 -0.30936 -0.30470 -0.30090 -0.28988 -0.27984 -0.22744 -0.22023 -0.19321 -0.19195 -0.18535 -0.03349 0.01112 0.01515 0.02855 0.04533 0.06340 0.08110 0.08320 0.08554 0.09509 0.09981 0.10502 0.11692 0.11723 0.12319 0.12922 0.13438 0.14402 0.15571 0.18109 0.18499 0.18862 0.19286 0.20198 0.21048 0.21869 0.22194 0.23943 0.24469 0.25366 0.26195 0.26425 0.27069 0.27572 0.28010 0.28201 0.28497 0.29346 0.30101 0.31289 0.32680 0.34368 0.34603 0.35548 0.35871 0.37688 0.37855 0.39241 0.41196 0.41300 0.41789 0.43431 0.45627 0.46045 0.49855 0.51260 0.51939 0.53154 0.54931 0.56261 0.60349 0.61115 0.62535 0.63202 0.64019 0.67960 0.75002 0.77201 0.79467 0.81534 0.84643 0.86483 0.87728 0.89281 0.89674 0.93222 0.95078 0.96813 0.99005 1.00103 1.02627 1.03290 1.04151 1.06540 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74111 1.22727 0.97853 1.00954 1.06388 0.92909 1.80203 1.80413 1.78733 0.21168 0.21150 0.21381 0.72627 0.75068 0.54069 0.86668 0.94323 0.49451 0.74228 1.22726 0.95494 1.02641 1.00177 0.50251 1.82934 1.82986 1.82978 0.16631 0.16617 0.16413 0.54509 0.55382 0.57678 0.33906 0.39968 0.45942 1.15993 0.83021 0.86979 0.91614 0.94599 0.87758 1.05094 0.20926 0.11870 0.37835 1.15995 0.83018 0.87207 0.92102 0.92504 0.88237 1.06240 0.17112 0.14635 0.37870 1.15922 0.83118 0.80242 0.79034 0.91404 1.22584 0.92816 0.17861 0.51943 0.11825 1.17433 0.81431 0.75262 0.59964 0.87084 0.79597 0.96570 0.11596 0.09002 0.21736 1.17433 0.81433 0.75357 0.59454 0.81401 0.84951 0.96830 0.06550 0.13807 0.20821 1.17433 0.81432 0.75307 0.59786 0.86401 0.83120 0.93697 0.11494 0.11372 0.18681 1.17433 0.81432 0.75324 0.59753 0.80286 0.87915 0.95041 0.06241 0.15973 0.19907 1.17437 0.81423 0.73742 0.61834 0.86011 0.93064 0.82681 0.08858 0.15306 0.10900 1.17437 0.81425 0.73654 0.61757 0.83019 0.92808 0.85889 0.08687 0.18021 0.11940 1.17433 0.81425 0.72766 0.61714 0.88613 0.90287 0.85891 0.15141 0.19606 0.11120 1.17433 0.81427 0.72812 0.61285 0.89467 0.90831 0.84511 0.15507 0.20253 0.09254 0.51413 0.23851 0.50570 0.23099 0.50851 0.24290 0.51370 0.23793 0.50696 0.23290 0.51394 0.23718 0.51367 0.23777 0.50705 0.23861 0.51214 0.22557 0.51587 0.26390 0.51581 0.27057 0.50997 0.22935 0.51564 0.25367 0.51483 0.26611 0.51467 0.26618 0.51573 0.25529 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 S P N N N C C C C C C C C H H H H H H H H H H H H H H H H -0.301943 0.685404 -0.356903 -0.349192 -0.467496 -0.396757 -0.380364 -0.387227 -0.393057 -0.312563 -0.346375 -0.439958 -0.427810 0.247354 0.263314 0.248594 0.248366 0.260137 0.248871 0.248564 0.254345 0.262291 0.220231 0.213620 0.260676 0.230685 0.219066 0.219150 0.228976 0.00000 3.62912997e-01 2.68269154e-02 -7.59206187e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9224 0.0682 -1.9297 2.1399 -84.3741 -86.1101 -102.6538 0.8225 5.3611 -1.9008 6.6718 4.9359 -11.6078 0.8225 5.3611 -1.9008 34.0643 10.8941 -34.7463 4.8493 -0.5246 -21.3383 22.7211 7.9543 -13.0216 1.8405 -2047.4847 -1087.9607 -840.8833 -116.8988 51.7535 -94.1468 28.5183 35.0167 25.8361 -549.0750 -483.4661 -322.2871 14.8070 19.1345 -43.1761 0 -1217.0939824 8.435E-9 5.969E-5 4.960354,3.6697421,-8.6300961,0.6114875,3.9858556,-1.413168 C01 [X(C8H16N3P1S1)] 0.362913 0.0268269 -0.7592062 @ -0.000088888 0.000003021 0.000174085 0.000020315 -0.000049171 -0.000372319 -0.000022123 -0.000025288 0.000036736 0.000045269 0.000136052 0.000065522 -0.000034794 0.000113188 0.000028920 0.000041275 -0.000039464 -0.000035119 -0.000011691 -0.000022940 0.000002699 0.000023647 -0.000019622 0.000072356 -0.000007580 -0.000028548 0.000017487 -0.000009940 -0.000107810 0.000087386 0.000042054 -0.000011205 -0.000101070 -0.000030936 0.000039921 -0.000054144 -0.000050127 -0.000037787 0.000023905 -0.000014367 -0.000005985 -0.000000275 -0.000030382 -0.000022698 0.000015826 -0.000011331 -0.000036585 0.000006383 -0.000001657 -0.000000863 0.000003575 0.000011653 -0.000002308 0.000004873 0.000018345 0.000001096 -0.000005599 0.000015404 -0.000007676 0.000006758 0.000005685 0.000013857 0.000005284 -0.000007536 0.000021432 0.000015833 -0.000001865 -0.000000593 -0.000033008 -0.000001140 -0.000009967 -0.000007598 0.000026755 -0.000002881 0.000029372 0.000119973 0.000008581 -0.000001018 -0.000020410 0.000018055 -0.000049840 -0.000015331 0.000074018 0.000046172 -0.000010278 0.000002171 0.000016820 201.14446099999992 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,5,3,4,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11)/CRV:12.4,13.1/rA:29S1P4NNNCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5;s10;s11s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000244656 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H16N3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.14446099999992 0 1 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,5,3,4,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11)/CRV:12.4,13.1/rA:29S1P4NNNCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5;s10;s11s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32410.inp" -scrdir="/scratch/" chk=000244656-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 000244656 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 32 31 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 14.0030740 14.0030740 14.0030740 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 0 1 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000530 0.000097 0.126252 0.032086 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.314446e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1093.8045721605 178 400 178 58 58 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 29 29 29 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 0 201.14446099999992 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,5,3,4,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11)/CRV:12.4,13.1/rA:29S1P4NNNCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5;s10;s11s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.102812 0.000000 3.334721 1.804892 0.000000 3.339658 1.802235 2.722051 0.000000 3.215918 1.713033 2.777343 2.761275 0.000000 3.570437 2.836184 1.516402 4.109158 3.717894 0.000000 3.682255 2.852675 1.516823 3.504680 4.188676 1.516689 0.000000 3.631847 2.827558 4.140806 1.516861 3.590483 5.410198 4.781772 0.000000 3.612064 2.845307 3.612242 1.518844 4.146199 4.786738 3.810613 1.516287 0.000000 4.634282 2.822511 3.213348 3.338350 1.482360 4.265835 4.726405 4.323729 4.853792 0.000000 3.519490 2.837434 3.976869 4.061537 1.476436 4.543866 5.294905 4.572153 5.316358 2.410846 0.000000 5.379009 3.895424 4.067255 4.801903 2.396268 4.681532 5.540007 5.768898 6.293875 1.560446 2.490875 0.000000 4.784121 3.890046 4.465711 5.145828 2.388835 4.823847 5.843506 5.891272 6.525342 2.493835 1.558933 1.567858 0.000000 4.593789 3.708577 2.201163 4.920625 4.261846 1.093899 2.273449 6.307231 5.708621 4.508856 5.025468 4.665043 4.970630 0.000000 2.993103 2.913530 2.246030 4.453673 3.785565 1.098650 2.236623 5.559997 5.053825 4.625590 4.307621 4.914283 4.696811 1.862969 0.000000 3.212437 2.947713 2.251008 3.510618 4.531051 2.232542 1.098240 4.522574 3.432263 5.319792 5.549677 6.219272 6.328058 3.161161 2.496770 0.000000 4.742636 3.729771 2.203083 4.030388 4.959732 2.277189 1.094002 5.355850 4.249655 5.243774 6.166911 6.078594 6.597251 2.624372 3.168844 1.859874 0.000000 3.113541 2.905289 4.505438 2.248565 3.591335 5.594476 5.147746 1.098206 2.236718 4.600412 4.256248 5.891467 5.720550 6.553021 5.528289 4.769217 5.883832 0.000000 4.679857 3.700824 4.913113 2.199723 4.138453 6.285147 5.640931 1.093771 2.273864 4.589662 5.104846 6.078976 6.343744 7.106776 6.520863 5.475388 6.099027 1.860807 0.000000 4.652860 3.725183 4.130434 2.204090 4.957482 5.339797 4.170308 2.275562 1.093813 5.431442 6.228980 6.923266 7.340222 6.170538 5.764662 3.870035 4.338975 3.167209 2.623475 0.000000 3.070485 2.931345 3.680051 2.249525 4.468626 4.562277 3.570139 2.232151 1.098606 5.401545 5.497131 6.718530 6.758612 5.575545 4.657462 2.905912 4.137151 2.497028 3.162838 1.862895 0.000000 4.881070 2.858218 2.688076 3.137024 2.132421 3.854647 4.134559 4.378352 4.602099 1.101714 3.340385 2.239801 3.383618 4.007153 4.457263 4.860313 4.464688 4.867031 4.648100 5.010260 5.196463 0.000000 5.226667 3.456764 4.094383 3.509776 2.129704 5.280646 5.571359 4.209797 4.993124 1.108538 2.872398 2.212549 3.086377 5.573184 5.635583 6.088003 6.042981 4.528884 4.218716 5.503665 5.691056 1.793818 0.000000 4.063274 3.485360 4.844411 4.347446 2.129248 5.560978 6.168615 4.533342 5.550374 2.864536 1.109312 3.057234 2.208310 6.086730 5.331999 6.345489 7.026044 4.123610 4.896227 6.459427 5.820401 3.897790 2.902982 0.000000 2.871131 2.885092 4.088995 4.353690 2.128940 4.382481 5.192638 4.777421 5.398685 3.347871 1.103066 3.401062 2.244471 4.969835 3.891703 5.289386 6.173223 4.280341 5.476527 6.397949 5.357987 4.134707 3.903536 1.791212 0.000000 5.675570 4.178280 3.875897 5.193586 2.995641 4.250297 5.238260 6.350463 6.642288 2.199578 3.245865 1.103494 2.208578 3.997778 4.589271 6.046309 5.675567 6.543108 6.738324 7.210295 7.004166 2.402732 3.045699 4.005623 3.959989 0.000000 6.375069 4.855538 5.061266 5.539509 3.278201 5.741746 6.546118 6.405675 7.054835 2.210076 3.250939 1.104216 2.230536 5.661695 6.013458 7.248276 7.011502 6.562576 6.553744 7.622007 7.580477 2.859846 2.382788 3.520455 4.242940 1.783222 0.000000 5.615902 4.862156 5.555493 6.011358 3.285919 5.916710 6.940704 6.597105 7.388147 3.279147 2.209636 2.231480 1.104047 6.038821 5.738963 7.396320 7.696831 6.351653 6.952203 8.215137 7.651825 4.252472 3.590769 2.386841 2.845083 2.952773 2.397302 0.000000 4.786148 4.140831 4.453223 5.636202 2.963051 4.452508 5.678622 6.489909 6.938272 3.222704 2.198251 2.208476 1.103766 4.489163 4.206559 6.180628 6.453260 6.287342 7.069684 7.772393 7.030652 3.902453 4.012081 3.052994 2.417198 2.334365 2.971464 1.783064 0.000000 C8H16N3PS 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 0 201.14446099999992 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,5,3,4,2,1/E:(1,2)(3,4)(5,6,7,8)(10,11)/CRV:12.4,13.1/rA:29S1P4NNNCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5;s10;s11s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7972058 0.4978517 0.4467752 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= 7021 NPrTT= 33730 LenC2= 6588 LenP2D= 20984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.99D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1216.81811467632 -1216.86787664988 -0.049761973558 -1217.08292408233 -0.215047432455 -1217.07977672569 0.003147356640 -1217.09117841581 -0.011401690120 -1217.09393009139 -0.002751675576 -1217.09399212570 -0.000062034306 -1217.09401178157 -0.000019655874 -1217.09401362672 -0.000001845153 -1217.09407434603 -0.000060719307 -1217.09407482524 -0.000000479214 -1217.09407479820 0.000000027045 -1217.09407484138 -0.000000043185 -1217.09407484412 -0.000000002740 -1217.09407484450 -0.000000000371 -1217.09407484455 -0.000000000057 -1217.09407484455 0.000000000004 -1217.09407484454 0.000000000005 -1217.09407484 18 1.212591277831e+03 -5.055708011233e+03 1.532218086397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782499. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.73D-15 1.11D-09 XBig12= 2.49D+02 6.90D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.73D-15 1.11D-09 XBig12= 7.33D+01 1.48D+00. 87 vectors produced by pass 2 Test12= 7.73D-15 1.11D-09 XBig12= 4.59D-01 7.77D-02. 87 vectors produced by pass 3 Test12= 7.73D-15 1.11D-09 XBig12= 1.56D-04 1.07D-03. 47 vectors produced by pass 4 Test12= 7.73D-15 1.11D-09 XBig12= 9.81D-09 7.43D-06. 6 vectors produced by pass 5 Test12= 7.73D-15 1.11D-09 XBig12= 6.31D-13 1.78D-07. 2 vectors produced by pass 6 Test12= 7.73D-15 1.11D-09 XBig12= 2.42D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 403 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.731 0.181 138.127 -0.311 -0.019 137.413 243.200 -5.088 225.664 -18.712 2.682 299.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1495.300S 2018-01-24T06:46:51.000+01:00 -88.03598 -76.46320 -14.01876 -14.01838 -14.00857 -9.93869 -9.93703 -9.93668 -9.93615 -9.92495 -9.92454 -9.89665 -9.89654 -7.63638 -6.43472 -5.66236 -5.64925 -5.64912 -4.65137 -4.65072 -4.64984 -0.89685 -0.87946 -0.84866 -0.71786 -0.66347 -0.66142 -0.60639 -0.58871 -0.56611 -0.55995 -0.55139 -0.52402 -0.49561 -0.46812 -0.46666 -0.43711 -0.43391 -0.42142 -0.39568 -0.37980 -0.35796 -0.34728 -0.34397 -0.34017 -0.33633 -0.32215 -0.31450 -0.30935 -0.30470 -0.30090 -0.28987 -0.27984 -0.22745 -0.22023 -0.19322 -0.19196 -0.18538 -0.03349 0.01110 0.01512 0.02855 0.04531 0.06340 0.08111 0.08320 0.08551 0.09511 0.09984 0.10503 0.11688 0.11724 0.12320 0.12922 0.13438 0.14403 0.15570 0.18107 0.18499 0.18862 0.19286 0.20198 0.21044 0.21869 0.22201 0.23939 0.24467 0.25367 0.26196 0.26421 0.27072 0.27568 0.28010 0.28201 0.28497 0.29346 0.30102 0.31288 0.32682 0.34370 0.34604 0.35548 0.35872 0.37689 0.37850 0.39245 0.41196 0.41301 0.41790 0.43431 0.45627 0.46045 0.49852 0.51264 0.51934 0.53155 0.54929 0.56258 0.60348 0.61113 0.62534 0.63201 0.64018 0.67957 0.75000 0.77201 0.79467 0.81532 0.84637 0.86483 0.87728 0.89281 0.89674 0.93223 0.95076 0.96813 0.99005 1.00103 1.02626 1.03288 1.04146 1.06540 1.08710 1.10239 1.11382 1.15898 1.16461 1.17432 1.21456 1.22768 1.23732 1.25083 1.27088 1.32778 1.35379 1.43049 1.51134 4.73715 4.75110 4.79851 5.18373 5.19452 5.23654 6.30908 7.33784 22.43938 22.45132 22.47372 22.58144 22.58725 22.59080 22.61653 22.67615 31.46172 31.47131 31.51373 166.68376 191.53895 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 S P N N N C C C C C C C C H H H H H H H H H H H H H H H H -0.301843 0.684951 -0.356706 -0.349124 -0.467496 -0.396573 -0.380553 -0.387380 -0.392888 -0.312770 -0.346075 -0.439842 -0.427790 0.247274 0.263339 0.248614 0.248392 0.260075 0.248963 0.248508 0.254357 0.262346 0.220242 0.213548 0.260640 0.230661 0.219035 0.219131 0.228964 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S P N N N C C C C C C C C -0.301843 0.684951 -0.356706 -0.349124 -0.467496 0.114040 0.116453 0.121658 0.109977 0.169818 0.128112 0.009855 0.020305 0.00000 3.73714860e-01 7.51390552e-02 -7.50434960e-01 1.56730662e+02 1.80640924e-01 1.38126958e+02 -3.11370124e-01 -1.85293394e-02 1.37413105e+02 -46.3205 -0.0014 -0.0012 0.0007 8.8830 12.3511 19.9255 25.2134 49.5231 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -46.1586 25.0695 49.4774 54.5705 68.7778 121.4644 128.9127 140.9112 156.5417 170.7500 257.5157 291.8841 304.6859 337.7165 352.9317 363.0286 398.5715 551.6640 571.4415 607.9995 632.5465 708.0912 790.3873 802.1260 804.3725 812.1180 824.2675 849.4820 879.2676 886.7800 893.7016 948.5272 951.2877 991.9879 999.1819 1026.4539 1067.9984 1073.9361 1083.0796 1097.6551 1114.1015 1118.3661 1120.6715 1125.2197 1142.3848 1148.9476 1154.9193 1192.3575 1204.3698 1230.7904 1233.6954 1237.1121 1258.3256 1295.4664 1302.8349 1319.5280 1338.4896 1442.2854 1444.0513 1456.4330 1460.2664 1468.0136 1475.2257 1483.3074 1492.1822 2962.2589 2970.9093 3008.8735 3024.0796 3059.8498 3062.8722 3064.3044 3068.7566 3070.0226 3070.8115 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