Gaussian 09 GINC-KIMIK2103 CBGUSER 000145758 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:14,15,17,18,10,11,12,13,9,16,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32ONN2C3C3C3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s2;s5;s6;s7;s8;s10;s11;s1s9;s12s14;s13s15;s2;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28562.inp" -scrdir="/scratch/" chk=000145758.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145758 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 16 32 4 9 19 7 8 5 6 7 10 8 11 12 13 16 20 21 14 22 15 23 17 24 18 25 17 26 18 27 28 29 30 31 1.422 0.9716 1.4214 1.4242 1.0107 1.3471 1.3471 1.3986 1.3986 1.4051 1.4057 1.4051 1.4057 1.3924 1.3924 1.5192 1.0961 1.0954 1.3917 1.0684 1.3917 1.0856 1.397 1.0886 1.3971 1.0886 1.3889 1.0864 1.389 1.0857 1.0947 1.0956 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 9 7 2 2 5 4 4 7 4 4 8 3 3 5 3 3 6 2 2 2 16 16 20 5 5 14 6 6 15 7 7 17 8 8 18 10 10 17 11 11 18 1 1 1 9 9 28 12 12 14 13 13 15 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 32 9 19 19 8 5 6 6 7 10 10 8 11 11 5 12 12 6 13 13 16 20 21 20 21 21 14 22 22 15 23 23 17 24 24 18 25 25 17 26 26 18 27 27 9 28 29 28 29 29 14 30 30 15 31 31 107.7998 122.5232 118.1939 119.0838 120.0865 119.7207 119.7032 120.5762 117.7722 121.778 120.4497 117.7708 121.7824 120.4468 121.8981 120.0589 118.0429 121.8962 120.056 118.0478 110.0056 110.158 113.8855 104.3877 100.6775 116.7012 120.3767 130.9352 107.2311 120.3797 122.9312 116.6843 121.6591 119.7687 118.5721 121.6542 119.7731 118.5727 119.5096 120.5474 119.883 119.5044 120.2673 120.228 109.4553 107.8888 108.5087 110.5232 112.0153 108.338 119.9619 119.9293 120.1053 119.9672 119.9319 120.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 32 32 32 9 9 19 19 4 4 4 19 19 19 8 8 7 7 2 2 6 6 2 2 5 5 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 3 3 5 5 3 3 6 6 2 2 2 20 20 20 21 21 21 5 5 22 22 6 6 23 23 7 7 24 24 8 8 25 25 10 10 26 26 11 11 27 27 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 9 9 9 9 9 9 7 7 8 8 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 9 28 29 5 6 5 6 16 20 21 16 20 21 5 12 6 13 7 10 7 10 8 11 8 11 3 12 3 12 14 22 14 22 3 13 3 13 15 23 15 23 17 24 17 24 18 25 18 25 1 28 29 1 28 29 1 28 29 17 26 17 26 18 27 18 27 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 31 74.0605 -165.6264 -48.4525 -19.9934 159.9864 154.8279 -25.1924 -148.5974 96.8615 -36.4572 36.6255 -77.9156 148.7658 0.0058 179.9945 -0.0005 179.9964 179.9958 -0.0087 0.0163 -179.9883 -179.991 0.0095 -0.0114 179.989 -0.0136 179.9975 179.9909 0.002 -179.9978 -15.6568 -0.0025 164.3385 0.0034 -179.9937 -179.9971 0.0059 179.9949 -0.8285 -0.0046 179.1719 -179.9853 0.1553 0.0038 -179.8555 -179.9989 0.0158 -0.0019 -179.9871 -61.535 179.7741 58.8615 56.63 -62.061 177.0264 177.9909 59.2999 -61.6127 -0.0029 177.1771 -167.6761 9.5039 -0.0009 179.8212 -179.2274 0.5947 -0.0092 -179.3321 179.8518 0.5289 -0.0036 -179.9546 179.9818 0.0308 0.0086 179.3302 -177.1904 2.1313 0.0049 179.9558 -179.8172 0.1337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8491 LenP2D= 28352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.34D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00266 0.00513 0.00672 0.01646 0.01759 0.01898 0.02037 0.02077 0.02091 0.02105 0.02123 0.02137 0.02155 0.02165 0.02170 0.02182 0.02184 0.02197 0.02201 0.02210 0.02214 0.02274 0.02298 0.03007 0.04911 0.05816 0.05959 0.06211 0.08876 0.11078 0.12814 0.13674 0.14290 0.14578 0.15770 0.15902 0.15991 0.16000 0.16002 0.16009 0.16034 0.16427 0.21413 0.21994 0.22019 0.22589 0.22679 0.23148 0.23490 0.24433 0.24688 0.24891 0.24957 0.26034 0.30923 0.34043 0.34139 0.34283 0.34444 0.34973 0.34986 0.35208 0.35259 0.35273 0.35303 0.35351 0.36601 0.37527 0.38947 0.40715 0.41508 0.41729 0.41990 0.42674 0.43445 0.44108 0.44818 0.45602 0.45710 0.45820 0.46513 0.46872 0.47008 0.47066 0.51059 0.52998 0.54414 0.54764 0.83079 RFO step: Lambda=-3.56659763D-08. 1 2 0.00065839 0.00000050 0.00000146 0.00000145 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.79066 1.86753 2.62555 2.77967 1.93384 2.59075 2.59373 2.72262 2.73313 2.76046 2.72136 2.75252 2.71648 2.72247 2.72065 2.90344 2.09520 2.08367 2.63357 2.06609 2.63579 2.07309 2.62891 2.06816 2.63001 2.06814 2.71199 2.07031 2.71044 2.07029 2.09587 2.09642 2.07075 2.07063 1.92654 2.23040 2.05608 1.94601 2.04561 2.14187 2.08013 2.06103 2.06055 2.16104 2.06007 2.06526 2.15169 2.06593 2.16561 2.04449 2.07268 2.16225 2.04749 2.07322 1.90444 1.94322 1.92552 1.89874 1.90054 1.89074 2.11886 2.09020 2.07252 2.11729 2.10566 2.06020 2.11637 2.03548 2.13098 2.11595 2.03626 2.13097 2.09940 2.09345 2.09016 2.09848 2.09441 2.09026 1.84327 1.93977 1.92983 1.91501 1.92172 1.91330 2.09409 2.09894 2.08970 2.09493 2.09945 2.08876 3.10496 -1.10254 1.02653 -0.64542 2.51543 2.86369 -0.25865 -2.19257 1.99462 -0.10529 0.60043 -1.49556 2.68771 0.01032 -3.10023 -0.06687 3.09786 3.04752 -0.15467 -0.11313 2.96786 -3.09702 0.01727 0.06294 -3.10596 0.08055 -3.09256 -3.00400 0.10607 3.12651 -0.07688 -0.07568 3.00412 0.03023 -3.13482 -3.08542 0.03271 3.13483 -0.01600 -0.03408 3.09827 3.05139 -0.06213 -0.06087 3.10879 3.10993 -0.03136 -0.00975 3.13214 -0.92656 -3.01862 1.15724 1.19661 -0.89545 -3.00278 -3.02923 1.16189 -0.94544 -0.00307 3.11804 -3.08348 0.03764 0.01167 -3.13860 -3.12091 0.01200 -0.01867 -3.12765 3.09330 -0.01567 -0.01313 3.13827 3.12815 -0.00364 0.05192 -3.12212 -3.06923 0.03992 0.01249 -3.13885 -3.12044 0.01140 -0.00007 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00001 -0.00007 0.00007 -0.00001 0.00001 0.00005 -0.00007 0.00001 -0.00001 0.00003 -0.00006 -0.00003 0.00003 0.00002 -0.00017 0.00004 -0.00004 -0.00002 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00002 0.00006 0.00000 0.00000 0.00002 0.00006 -0.00009 -0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00005 -0.00004 0.00003 -0.00003 0.00006 -0.00007 0.00000 -0.00001 0.00002 -0.00002 0.00009 -0.00007 -0.00001 -0.00005 0.00005 -0.00002 -0.00007 0.00009 0.00000 0.00002 -0.00002 0.00003 -0.00003 0.00000 -0.00008 0.00011 0.00006 0.00009 0.00000 -0.00016 0.00000 0.00002 -0.00002 -0.00003 0.00004 -0.00001 -0.00028 -0.00017 -0.00026 0.00011 0.00040 0.00022 0.00051 -0.00046 -0.00043 -0.00034 -0.00058 -0.00055 -0.00046 0.00015 0.00028 -0.00014 -0.00020 -0.00001 -0.00018 -0.00030 -0.00047 0.00002 0.00012 0.00030 0.00040 0.00007 -0.00006 0.00023 0.00010 0.00005 0.00013 -0.00012 -0.00004 -0.00008 -0.00003 -0.00018 -0.00012 0.00002 0.00006 0.00012 0.00016 -0.00015 -0.00018 -0.00003 -0.00006 0.00011 0.00008 0.00006 0.00003 -0.00062 -0.00074 -0.00059 -0.00065 -0.00077 -0.00063 -0.00071 -0.00084 -0.00069 0.00006 0.00002 -0.00001 -0.00006 -0.00005 0.00000 -0.00009 -0.00003 -0.00003 0.00001 0.00000 0.00004 0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00003 0.00006 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0.00000 -0.00001 0.00005 -0.00005 -0.00003 0.00011 -0.00008 -0.00001 -0.00004 0.00005 -0.00003 -0.00004 0.00007 0.00001 0.00004 -0.00005 0.00003 -0.00001 -0.00001 0.00009 0.00015 0.00010 0.00001 -0.00006 -0.00028 0.00000 0.00006 -0.00006 -0.00002 0.00005 -0.00003 -0.00104 -0.00088 -0.00107 0.00084 0.00092 0.00048 0.00057 -0.00134 -0.00127 -0.00128 -0.00095 -0.00089 -0.00090 0.00008 0.00003 -0.00013 -0.00017 -0.00020 -0.00022 -0.00029 -0.00031 0.00017 0.00021 0.00025 0.00029 0.00013 0.00018 0.00014 0.00019 -0.00012 -0.00019 -0.00014 -0.00021 -0.00004 0.00000 -0.00008 -0.00004 0.00003 0.00016 0.00007 0.00020 -0.00006 -0.00004 -0.00011 -0.00009 0.00001 0.00003 -0.00003 -0.00001 -0.00105 -0.00129 -0.00091 -0.00110 -0.00135 -0.00096 -0.00106 -0.00130 -0.00091 0.00000 -0.00001 0.00006 0.00005 -0.00003 -0.00006 -0.00017 -0.00019 -0.00003 0.00001 -0.00005 -0.00002 0.00007 -0.00003 0.00005 -0.00005 0.00009 0.00006 0.00010 0.00007 -0.00003 0.00006 -0.00001 0.00008 2.79043 1.86753 2.62545 2.77967 1.93384 2.59071 2.59382 2.72255 2.73321 2.76046 2.72139 2.75242 2.71647 2.72253 2.72064 2.90340 2.09522 2.08364 2.63354 2.06610 2.63580 2.07308 2.62888 2.06816 2.63002 2.06814 2.71203 2.07031 2.71042 2.07030 2.09590 2.09650 2.07075 2.07063 1.92672 2.23051 2.05621 1.94588 2.04558 2.14194 2.08006 2.06103 2.06052 2.16107 2.06007 2.06526 2.15169 2.06593 2.16564 2.04447 2.07267 2.16225 2.04744 2.07327 1.90434 1.94322 1.92553 1.89874 1.90063 1.89074 2.11885 2.09025 2.07247 2.11726 2.10577 2.06012 2.11636 2.03544 2.13103 2.11592 2.03622 2.13104 2.09940 2.09349 2.09011 2.09851 2.09439 2.09025 1.84336 1.93992 1.92993 1.91502 1.92166 1.91301 2.09409 2.09900 2.08964 2.09491 2.09950 2.08873 3.10392 -1.10342 1.02546 -0.64458 2.51636 2.86416 -0.25808 -2.19391 1.99335 -0.10658 0.59947 -1.49646 2.68681 0.01040 -3.10020 -0.06700 3.09769 3.04732 -0.15489 -0.11342 2.96755 -3.09685 0.01747 0.06319 -3.10567 0.08068 -3.09238 -3.00386 0.10627 3.12638 -0.07707 -0.07582 3.00391 0.03019 -3.13482 -3.08550 0.03268 3.13486 -0.01584 -0.03401 3.09848 3.05133 -0.06218 -0.06098 3.10870 3.10994 -0.03134 -0.00978 3.13213 -0.92761 -3.01991 1.15633 1.19551 -0.89679 -3.00374 -3.03029 1.16059 -0.94635 -0.00307 3.11803 -3.08341 0.03769 0.01164 -3.13865 -3.12108 0.01182 -0.01870 -3.12764 3.09325 -0.01569 -0.01307 3.13824 3.12819 -0.00369 0.05201 -3.12206 -3.06913 0.03998 0.01246 -3.13879 -3.12046 0.01148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.003796 0.000658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.913397e-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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 16 32 4 9 19 7 8 5 6 7 10 8 11 12 13 16 20 21 14 22 15 23 17 24 18 25 17 26 18 27 28 29 30 31 1.4768 0.9883 1.3894 1.4709 1.0233 1.371 1.3725 1.4407 1.4463 1.4608 1.4401 1.4566 1.4375 1.4407 1.4397 1.5364 1.1087 1.1026 1.3936 1.0933 1.3948 1.097 1.3912 1.0944 1.3917 1.0944 1.4351 1.0956 1.4343 1.0956 1.1091 1.1094 1.0958 1.0957 -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 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 16 4 4 9 7 2 2 5 4 4 7 4 4 8 3 3 5 3 3 6 2 2 2 16 16 20 5 5 14 6 6 15 7 7 17 8 8 18 10 10 17 11 11 18 1 1 1 9 9 28 12 12 14 13 13 15 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 32 9 19 19 8 5 6 6 7 10 10 8 11 11 5 12 12 6 13 13 16 20 21 20 21 21 14 22 22 15 23 23 17 24 24 18 25 25 17 26 26 18 27 27 9 28 29 28 29 29 14 30 30 15 31 31 110.3824 127.7923 117.8047 111.4984 117.2047 122.7202 119.1828 118.0882 118.0607 123.8183 118.0336 118.3306 123.2825 118.369 124.0805 117.1406 118.7557 123.8879 117.3124 118.7868 109.1163 111.338 110.3243 108.7898 108.8928 108.3314 121.4015 119.7594 118.7466 121.3119 120.6455 118.0406 121.2591 116.6243 122.0963 121.2351 116.6691 122.0959 120.2865 119.9459 119.7573 120.2342 120.0007 119.7632 105.6116 111.1406 110.5709 109.7218 110.1065 109.6239 119.9826 120.2604 119.7307 120.0306 120.2897 119.6773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 32 32 32 9 9 19 19 4 4 4 19 19 19 8 8 7 7 2 2 6 6 2 2 5 5 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 3 3 5 5 3 3 6 6 2 2 2 20 20 20 21 21 21 5 5 22 22 6 6 23 23 7 7 24 24 8 8 25 25 10 10 26 26 11 11 27 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 16 16 16 4 4 4 4 9 9 9 9 9 9 7 7 8 8 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 9 28 29 5 6 5 6 16 20 21 16 20 21 5 12 6 13 7 10 7 10 8 11 8 11 3 12 3 12 14 22 14 22 3 13 3 13 15 23 15 23 17 24 17 24 18 25 18 25 1 28 29 1 28 29 1 28 29 17 26 17 26 18 27 18 27 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 177.9011 -63.1709 58.8158 -36.9798 144.1238 164.0771 -14.8193 -125.6251 114.2833 -6.0328 34.402 -85.6895 153.9943 0.5911 -177.6301 -3.8314 177.4943 174.6103 -8.8621 -6.4818 170.0457 -177.4462 0.9892 3.6062 -177.9584 4.6151 -177.1906 -172.1168 6.0776 179.1356 -4.405 -4.3359 172.1235 1.7319 -179.6121 -176.7817 1.8743 179.6127 -0.9169 -1.9524 177.518 174.8318 -3.56 -3.4877 178.1206 178.1858 -1.7971 -0.5585 179.4586 -53.0878 -172.954 66.3049 68.5608 -51.3054 -172.0465 -173.5623 66.5715 -54.1696 -0.1759 178.6507 -176.6702 2.1564 0.6688 -179.8284 -178.815 0.6878 -1.0695 -179.2009 177.2333 -0.8981 -0.7524 179.8095 179.2296 -0.2085 2.9747 -178.884 -175.8542 2.2871 0.7157 -179.8427 -178.7883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:14,15,17,18,10,11,12,13,9,16,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32ONN2C3C3C3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s2;s5;s6;s7;s8;s10;s11;s1s9;s12s14;s13s15;s2;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833534 0.000000 7.024340 4.191592 0.000000 4.254526 1.421428 2.770164 0.000000 5.106088 2.438794 2.406061 1.398594 0.000000 5.082926 2.438545 2.406143 1.398556 2.429405 0.000000 6.466820 3.707490 1.347062 2.400350 1.405086 2.765004 0.000000 6.449307 3.707366 1.347125 2.400349 2.764982 1.405143 2.334250 0.000000 2.401927 1.424157 5.100682 2.495078 2.910887 3.735502 4.304560 4.878067 0.000000 4.952844 2.843876 3.681470 2.450088 1.405737 3.725589 2.439742 4.170144 2.607301 0.000000 4.904686 2.843555 3.681532 2.450105 3.725627 1.405735 4.170161 2.439753 4.225300 4.899991 0.000000 7.451814 4.837071 2.373253 3.665348 2.398460 4.157360 1.392397 3.608039 5.150264 2.772154 5.562555 0.000000 7.420961 4.836934 2.373273 3.665383 4.157340 2.398570 3.608005 1.392398 6.101981 5.562538 2.772250 4.746299 0.000000 6.210566 4.235511 4.168435 3.716176 2.427237 4.856403 2.821584 4.996150 3.881070 1.391688 6.133774 2.412264 6.355007 0.000000 6.153545 4.235246 4.168552 3.716248 4.856483 2.427319 4.996215 2.821638 5.612026 6.133828 1.391743 6.355090 2.412394 7.283002 0.000000 1.422047 2.411744 6.384301 3.705222 4.347590 4.706897 5.708219 5.975780 1.519186 4.074951 4.813334 6.595739 7.061278 5.276501 6.131627 0.000000 7.354143 5.058771 3.659007 4.185043 2.786696 5.026930 2.435661 4.769807 4.992844 2.402120 6.409011 1.397037 6.012433 1.388936 7.375954 6.426492 0.000000 7.306566 5.058514 3.659021 4.185041 5.026901 2.786733 4.769763 2.435618 6.417528 6.408975 2.402156 6.012424 1.397054 7.375858 1.388997 7.137993 7.205100 0.000000 2.514468 1.010749 4.753326 2.097531 3.308721 2.651237 4.473211 4.030497 2.109324 3.799835 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0.95172 0.89743 0.79133 -0.05438 0.21857 0.20807 1.17420 0.81418 0.73333 0.61196 0.80715 0.93453 0.94258 0.05888 0.09634 0.20356 1.17428 0.81390 0.75253 0.51142 0.93026 0.96119 0.76587 0.01500 0.03957 0.25311 1.17431 0.81399 0.74888 0.53122 0.93370 0.93048 0.77654 0.08739 0.12018 0.26056 1.17435 0.81397 0.75536 0.53394 0.93350 0.94538 0.75412 0.02142 0.17456 0.22641 1.17436 0.81396 0.75634 0.53235 0.93201 0.94931 0.74919 0.08721 0.10261 0.22574 1.17434 0.81402 0.75011 0.55143 0.94409 0.93064 0.76245 0.18565 0.02285 0.24624 1.17435 0.81408 0.75322 0.52778 0.92988 0.94160 0.76232 0.04124 0.10503 0.23852 1.17433 0.81412 0.74091 0.62507 0.97273 0.81640 0.83197 0.25868 0.07146 0.10156 1.17438 0.81408 0.75690 0.52732 0.93243 0.94472 0.74779 -0.01083 0.09975 0.24121 1.17438 0.81409 0.75596 0.52903 0.94993 0.92306 0.75382 0.14409 -0.05139 0.24348 0.50458 0.22178 0.51934 0.24845 0.51489 0.23100 0.52822 0.22437 0.52519 0.28458 0.51600 0.21786 0.51590 0.21693 0.52228 0.24212 0.52089 0.24466 0.51913 0.25416 0.52059 0.27004 0.52073 0.24425 0.51999 0.24272 0.50422 0.16254 -1.0805 -2.6608 0.5856 2.9309 -94.6908 -105.1670 -109.5828 -12.1470 -3.1229 -2.7031 8.4561 -2.0201 -6.4359 -12.1470 -3.1229 -2.7031 32.4789 56.6655 -0.5416 34.4413 23.7871 9.7264 -0.1815 0.1725 10.4574 15.2243 -2908.8248 -2928.6509 -162.8087 -107.8761 -4.0322 -335.0211 -30.6760 0.4418 1.2044 -1085.2949 -623.0138 -528.7490 -41.9161 -54.1086 15.2675 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 0 224.17329999999987 AuxInfo=1/0/N:14,15,17,18,10,11,12,13,9,16,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32ONN2C3C3C3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s2;s5;s6;s7;s8;s10;s11;s1s9;s12s14;s13s15;s2;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.723054 0.000000 6.854172 4.299245 0.000000 4.034714 1.389382 2.911520 0.000000 5.148292 2.483982 2.501562 1.440746 0.000000 4.657765 2.445779 2.496973 1.446312 2.475837 0.000000 6.444554 3.783708 1.370965 2.487898 1.460770 2.812641 0.000000 6.089382 3.761228 1.372543 2.492566 2.817055 1.456572 2.341783 0.000000 2.400550 1.470936 5.326172 2.568811 3.160924 3.781566 4.560609 4.997135 0.000000 5.389485 2.998949 3.769398 2.541472 1.440081 3.822556 2.486975 4.245067 3.101900 0.000000 4.328332 2.912720 3.770179 2.537730 3.821154 1.437499 4.245833 2.485509 4.246629 5.066260 0.000000 7.609621 4.975382 2.399390 3.799621 2.496842 4.253267 1.440671 3.648775 5.507567 2.833861 5.685755 0.000000 6.981912 4.937904 2.402087 3.803895 4.256194 2.492792 3.648928 1.439705 6.233719 5.680935 2.833193 4.799753 0.000000 6.726196 4.388551 4.221354 3.808468 2.471309 4.941038 2.856034 5.044625 4.378424 1.393623 6.280245 2.447513 6.435797 0.000000 5.511420 4.307077 4.226269 3.808111 4.942820 2.468981 5.049194 2.856187 5.626726 6.279362 1.394798 6.444756 2.447900 7.401169 0.000000 1.476753 2.450412 6.339917 3.626744 4.474508 4.498771 5.767679 5.803832 1.536434 4.581853 4.549707 6.794936 6.855870 5.822079 5.819306 0.000000 7.732746 5.219000 3.683095 4.307388 2.867737 5.118400 2.467963 4.805822 5.440621 2.453380 6.545281 1.391157 6.065323 1.435122 7.475494 6.821239 0.000000 6.751963 5.158246 3.687148 4.309752 5.120202 2.864143 4.807931 2.467335 6.497756 6.540416 2.453041 6.069510 1.391743 7.468617 1.434305 6.871130 7.267972 0.000000 2.213863 1.023342 4.851467 2.074620 3.376024 2.611281 4.559402 4.054188 2.077058 3.984970 2.538952 5.840084 5.015889 5.376714 3.887150 2.500296 6.176740 4.958645 0.000000 2.698485 2.140044 6.009597 3.261060 3.667266 4.546543 5.124786 5.752966 1.108731 3.248144 5.012705 5.943978 7.021557 4.435035 6.404238 2.165017 5.674216 7.297917 2.623946 0.000000 3.362755 2.122765 5.068478 2.708409 2.860092 3.996223 4.160639 4.985710 1.102632 2.629178 4.718256 4.920848 6.297936 3.735146 6.059326 2.161836 4.755584 6.749241 2.951872 1.792786 0.000000 4.756020 2.719896 4.674012 2.796836 2.198231 4.211969 3.480387 4.926469 2.493122 1.093328 5.257136 3.924817 6.348001 2.145494 6.571435 4.008747 3.437006 7.042153 3.653231 2.334649 2.208607 0.000000 3.397303 2.618552 4.689121 2.803004 4.227127 2.208515 4.945771 3.489974 3.814040 5.278259 1.097033 6.374347 3.929427 6.597065 2.141862 3.870745 7.071532 3.435646 1.915228 4.520180 4.486201 5.244913 0.000000 8.549630 5.910646 2.568814 4.649405 3.469724 4.840716 2.164822 3.937375 6.521205 3.927625 6.228437 1.094423 4.835182 3.455789 6.793113 7.749596 2.179687 6.192871 6.720060 7.008116 5.930675 5.018185 7.032066 0.000000 8.029909 5.883421 2.572293 4.654658 4.845070 3.465842 3.938010 2.164463 7.134887 6.222992 3.927078 4.834223 1.094415 6.782116 3.456265 7.823772 6.186519 2.180207 6.045555 7.912399 7.094116 7.005723 5.023493 4.621311 0.000000 7.158910 5.057780 5.313525 4.698222 3.462030 5.924237 3.950389 6.116937 4.804519 2.160264 7.212794 3.434161 7.515493 1.095561 8.387510 6.229702 2.195573 8.520898 6.036259 4.649100 4.154096 2.466608 7.432188 4.359522 7.870365 0.000000 5.675706 4.963643 5.321202 4.696474 5.927433 3.460214 6.125215 3.951647 6.215083 7.214243 2.161898 7.530351 3.435324 8.392138 1.095552 6.190162 8.534096 2.194894 4.359396 6.963329 6.756131 7.407102 2.458403 7.888294 4.361092 9.349062 0.000000 2.142958 3.409595 7.237676 4.571298 5.225924 5.549181 6.544037 6.810696 2.177330 5.079626 5.657428 7.432739 7.906747 6.193144 6.922296 1.109084 7.287720 7.962561 3.540943 2.442244 2.540632 4.392862 4.969834 8.417074 8.848017 6.433303 7.273076 0.000000 2.136068 2.758774 6.061824 3.637612 4.525689 4.277049 5.640529 5.483173 2.182485 4.869650 4.272878 6.706728 6.432409 6.071263 5.427664 1.109378 6.889730 6.419350 2.810614 3.086782 2.464967 4.520584 3.699819 7.572869 7.374400 6.598671 5.794454 1.813072 0.000000 8.760431 6.292154 4.558524 5.403003 3.963368 6.184918 3.461889 5.771913 6.429065 3.439956 7.617381 2.161595 6.956587 2.195478 8.505170 7.801297 1.095796 8.213809 7.258668 6.602496 5.688251 4.331431 8.163950 2.524994 6.958979 2.522596 9.574754 8.192955 7.872968 0.000000 7.679206 6.229175 4.563414 5.405457 6.186923 3.959780 5.774711 3.461402 7.563713 7.611254 3.439592 6.961638 2.162381 8.496856 2.194110 7.862408 8.213636 1.095732 5.971714 8.367575 7.823858 8.131859 4.327429 6.967033 2.525977 9.558892 2.520692 8.953297 7.367552 9.117387 0.000000 0.988256 3.628774 7.604025 4.874448 6.030752 5.348261 7.276450 6.765049 3.283335 6.319050 4.834790 8.464271 7.542581 7.643645 5.878052 2.043044 8.624990 7.179573 3.048301 3.606321 4.146251 5.703330 3.840994 9.375885 8.602970 8.074073 5.886404 2.448642 2.414112 9.650203 8.034153 0.000000 0.4448148 0.4155124 0.2203426 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8459 LenP2D= 28040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.61D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -763.375930753081 -763.471595378904 -0.095664625823 -763.510563606589 -0.038968227686 -763.032954309688 0.477609296902 -763.612383798156 -0.579429488468 -763.652835864338 -0.040452066182 -763.655590717866 -0.002754853528 -763.655739519196 -0.000148801330 -763.655799062482 -0.000059543285 -763.655802965700 -0.000003903219 -763.655690841469 0.000112124231 -763.655691217778 -0.000000376310 -763.655690798118 0.000000419660 -763.655691343201 -0.000000545083 -763.655691382412 -0.000000039211 -763.655691383015 -0.000000000603 -763.655691383061 -0.000000000045 -763.655691383057 0.000000000004 -763.655691383 18 7.614880449657e+02 -4.264744937596e+03 1.496180286086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.25087710e-01 -1.04684647e+00 2.30390483e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011428818 -0.025980918 -0.021250500 0.027227401 0.037631010 0.007462019 0.019108834 0.032574865 0.002577277 -0.026310909 -0.045397136 -0.007656721 -0.017552433 -0.027007411 0.002064751 -0.006806986 -0.024544918 -0.004642736 0.017086845 0.000008364 0.005287199 -0.009540752 0.014699019 -0.000575937 -0.016553450 -0.039083214 0.017471089 -0.037079814 0.039087785 -0.016971680 0.017441252 -0.015272816 0.000100604 -0.019901415 0.038612967 0.001134528 0.042882401 0.001207193 0.002134959 -0.005871107 -0.012121885 -0.000835025 -0.013638662 -0.025229103 -0.002614177 0.000293716 0.000330026 0.010560620 0.019503619 0.024740778 0.005496222 0.009798770 0.029480073 0.001990070 0.003313916 -0.004214332 -0.002795137 -0.011626356 0.007065828 -0.000163869 0.001468495 0.011832031 -0.006280869 0.006235470 -0.014654538 0.000257853 -0.005917037 -0.004892974 0.000670132 0.006019299 0.000923207 -0.000068856 -0.002092485 0.005712321 0.000164023 -0.006137951 -0.001529423 -0.000647630 0.002823271 -0.006098671 -0.000062121 -0.005555586 -0.000761017 -0.001515410 0.003589758 0.004059653 0.012074811 -0.001645575 0.006814597 0.000572938 0.006269352 0.001141277 0.000362733 0.014596940 -0.009132638 -0.004301160 0.045397136 0.015886267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.713350635097 -763.713380402220 -0.000029767123 -763.713380187757 0.000000214463 -763.713380481624 -0.000000293867 -763.713380640811 -0.000000159187 -763.713380661863 -0.000000021052 -763.713380662398 -0.000000000535 -763.713380662508 -0.000000000110 -763.713380662530 -0.000000000022 -763.713380663 9 7.598778635190e+02 -4.215580208589e+03 1.472977067207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787028 -14.022107 -13.970461 -9.969487 -9.961499 -9.950216 -9.930390 -9.930305 -9.914627 -9.914069 -9.908235 -9.905238 -9.904349 -9.903234 -9.902652 -9.902074 -9.895395 -9.894371 -0.952188 -0.869987 -0.844118 -0.769890 -0.754053 -0.725420 -0.683625 -0.677760 -0.669706 -0.646231 -0.595908 -0.579430 -0.560361 -0.541711 -0.527557 -0.500284 -0.484499 -0.481094 -0.460845 -0.450495 -0.423726 -0.414188 -0.412057 -0.401592 -0.396185 -0.384545 -0.373487 -0.367365 -0.365909 -0.359191 -0.354177 -0.332903 -0.318847 -0.313035 -0.306454 -0.303605 -0.297011 -0.290409 -0.274698 -0.247063 -0.225501 -0.217742 -0.216343 -0.188837 -0.164116 -0.085641 -0.040677 -0.027687 0.003997 0.010157 0.023191 0.064240 0.083586 0.086827 0.099186 0.107421 0.113968 0.117565 0.124739 0.137095 0.138384 0.141827 0.145956 0.151423 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22.478017 22.520954 22.572809 22.575448 22.593255 22.611806 22.643241 22.688355 22.695480 22.703176 22.763053 22.784761 22.796427 31.529257 31.602742 41.441776 29.119484 22.046069 22.045357 15.959697 15.955346 15.957827 15.953605 15.953759 15.953168 15.952864 15.954542 15.954200 15.955678 15.955777 15.955727 15.955617 15.954073 15.954071 2.525049 1.818614 1.839475 1.498559 1.637029 1.587467 1.629750 1.659111 1.676641 1.694236 1.631779 1.507704 1.583048 1.397098 1.540961 1.459490 1.509021 1.293492 1.322955 1.229337 1.422897 1.409379 1.297607 1.425157 1.403768 1.218439 1.267719 1.350662 1.382584 1.282074 1.302113 1.385409 0.996769 1.977256 1.432129 1.436103 1.509243 1.374645 1.122938 2.171465 1.151156 1.210261 1.408642 1.900543 1.522296 1.505723 1.471773 1.443491 1.649935 1.518678 1.596084 1.345754 1.462705 1.271979 1.723248 1.408273 1.562511 1.437746 1.241115 1.181006 1.225441 1.430234 1.288058 1.176720 1.519464 1.487398 1.546552 1.320211 1.487257 1.481395 1.452816 1.488209 1.205898 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57.404367 57.396460 57.382861 57.378449 80.071026 80.067063 105.853277 7.598778635190D+02 PT5032.400S 2017-07-21T13:13:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.421268 -0.416905 -0.006037 0.297098 0.167181 0.244577 -0.056141 -0.082685 -0.376706 -0.217121 -0.377272 -0.333007 -0.323077 -0.381820 -0.288016 -0.407231 -0.227743 -0.236453 0.273650 0.232211 0.254113 0.247418 0.190234 0.266132 0.267174 0.235603 0.234452 0.226713 0.209375 0.235022 0.237293 0.333238 0.00000 -9.95022 -9.93039 -9.93031 -9.91463 -9.91407 -9.90823 -9.90524 -9.90435 -9.90323 -9.90265 -9.90207 -9.89539 -9.89437 -0.95219 -0.86999 -0.84412 -0.76989 -0.75405 -0.72542 -0.68363 -0.67776 -0.66971 -0.64623 -0.59591 -0.57943 -0.56036 -0.54171 -0.52756 -0.50028 -0.48450 -0.48109 -0.46084 -0.45049 -0.42373 -0.41419 -0.41206 -0.40159 -0.39619 -0.38455 -0.37349 -0.36737 -0.36591 -0.35919 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197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78703 -14.02211 -13.97046 -9.96949 -9.96150 -9.95022 -9.93039 -9.93031 -9.91463 -9.91407 -9.90823 -9.90524 -9.90435 -9.90323 -9.90265 -9.90207 -9.89539 -9.89437 -0.95219 -0.86999 -0.84412 -0.76989 -0.75405 -0.72542 -0.68363 -0.67776 -0.66971 -0.64623 -0.59591 -0.57943 -0.56036 -0.54171 -0.52756 -0.50028 -0.48450 -0.48109 -0.46084 -0.45049 -0.42373 -0.41419 -0.41206 -0.40159 -0.39619 -0.38455 -0.37349 -0.36737 -0.36591 -0.35919 -0.35418 -0.33290 -0.31885 -0.31304 -0.30645 -0.30361 -0.29701 -0.29041 -0.27470 -0.24706 -0.22550 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13234 0.85955 0.94127 0.91697 1.29149 1.00990 1.13785 0.50044 0.25311 0.43922 1.15906 0.83125 0.81034 0.74999 0.98071 0.98882 1.15509 0.15639 0.16999 0.41430 1.15975 0.83025 0.88236 0.78349 0.97551 1.06402 0.88546 0.00195 0.17998 0.29506 1.17439 0.81382 0.76261 0.34122 0.92031 0.87066 0.76998 -0.09315 -0.04249 0.19585 1.17428 0.81384 0.74603 0.45141 0.91070 0.89498 0.81997 -0.10869 -0.11144 0.20062 1.17428 0.81382 0.74512 0.47123 0.90077 0.91285 0.81341 -0.12171 -0.18631 0.22661 1.17439 0.81379 0.76622 0.40610 0.87489 0.92389 0.77590 0.13199 0.00679 0.21801 1.17439 0.81378 0.76601 0.40535 0.92830 0.87185 0.77678 -0.03911 0.18986 0.21324 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0.51584 0.25566 0.48609 0.15160 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.482140 -0.415956 -0.057836 0.286797 0.208304 0.249936 -0.091978 -0.100444 -0.365554 -0.320244 -0.355787 -0.320582 -0.315879 -0.292751 -0.285547 -0.343429 -0.234771 -0.235977 0.333218 0.230074 0.246270 0.247199 0.201450 0.263051 0.263556 0.224826 0.224360 0.207265 0.213503 0.228253 0.228506 0.362304 0.00000 -1.16516096e+00 -2.02294045e+00 5.68577015e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9615 -5.1418 1.4452 6.1072 -91.4326 -86.8769 -110.3247 -0.3416 -3.0337 -6.5962 4.7788 9.3345 -14.1134 -0.3416 -3.0337 -6.5962 17.8699 -74.2452 5.9535 -29.4769 -11.1743 4.2448 -1.9134 -5.7187 34.6566 17.4280 -2780.0959 -2450.4234 -209.7852 40.6845 19.0369 82.7885 -114.3887 -9.4186 -8.6006 -937.8896 -599.1719 -581.6189 -31.2144 -72.8299 45.3763 0 -763.7133807 7.57E-9 2.208E-5 3.5529421,6.9399902,-10.4929323,-0.253949,-2.2554511,-4.9041082 C01 [X(C15H14N2O1)] -1.165161 -2.0229405 0.568577 @ -0.000041366 0.000038623 0.000054926 0.000039066 0.000044661 -0.000020257 -0.000029735 0.000034639 0.000006399 -0.000047719 0.000002601 0.000027253 0.000006600 -0.000013569 -0.000002535 0.000033422 0.000028338 0.000000692 0.000028354 -0.000021765 -0.000003011 0.000009434 -0.000064127 -0.000011352 -0.000014342 0.000018220 0.000016754 -0.000000926 0.000003273 0.000000699 -0.000012745 -0.000010038 -0.000001781 -0.000019066 0.000019878 -0.000000215 -0.000001760 0.000013406 -0.000002735 -0.000008597 -0.000025497 -0.000004607 0.000005642 0.000015447 -0.000001103 0.000047665 -0.000067015 -0.000100894 0.000019245 0.000011213 0.000005593 -0.000003266 -0.000006531 0.000005492 -0.000012681 -0.000015090 0.000021144 0.000003269 0.000001210 -0.000008974 0.000004164 -0.000011430 -0.000011229 -0.000004630 -0.000003296 -0.000010475 0.000006934 0.000003440 0.000000970 -0.000000383 -0.000002931 -0.000000250 -0.000004521 0.000001242 0.000000293 -0.000000729 0.000004437 -0.000001462 0.000002226 0.000000296 0.000006384 -0.000006554 0.000005784 0.000029734 0.000001485 0.000003890 0.000018012 -0.000008435 -0.000004251 -0.000000815 -0.000000105 -0.000001692 -0.000001983 0.000010051 -0.000003366 -0.000010668 224.17329999999987 AuxInfo=1/0/N:14,15,17,18,10,11,12,13,9,16,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32ONN2C3C3C3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s2;s5;s6;s7;s8;s10;s11;s1s9;s12s14;s13s15;s2;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000145758 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:14,15,17,18,10,11,12,13,9,16,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32ONN2C3C3C3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s2;s5;s6;s7;s8;s10;s11;s1s9;s12s14;s13s15;s2;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22070.inp" -scrdir="/scratch/" chk=000145758-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 000145758 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000162 0.000054 0.030111 0.009264 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.361346e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1219.0118725685 208 488 208 63 63 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 32 32 32 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 0 224.17329999999987 AuxInfo=1/0/N:14,15,17,18,10,11,12,13,9,16,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32ONN2C3C3C3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s2;s5;s6;s7;s8;s10;s11;s1s9;s12s14;s13s15;s2;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.723054 0.000000 6.854171 4.299246 0.000000 4.034713 1.389382 2.911520 0.000000 5.148292 2.483982 2.501562 1.440746 0.000000 4.657765 2.445779 2.496973 1.446312 2.475836 0.000000 6.444555 3.783709 1.370965 2.487899 1.460771 2.812641 0.000000 6.089382 3.761229 1.372543 2.492566 2.817054 1.456573 2.341782 0.000000 2.400550 1.470935 5.326171 2.568810 3.160923 3.781565 4.560609 4.997135 0.000000 5.389485 2.998950 3.769398 2.541472 1.440081 3.822556 2.486976 4.245067 3.101900 0.000000 4.328332 2.912721 3.770179 2.537730 3.821154 1.437499 4.245833 2.485510 4.246629 5.066261 0.000000 7.609621 4.975382 2.399390 3.799621 2.496842 4.253266 1.440671 3.648774 5.507567 2.833861 5.685756 0.000000 6.981912 4.937904 2.402086 3.803895 4.256194 2.492792 3.648927 1.439705 6.233719 5.680934 2.833193 4.799753 0.000000 6.726196 4.388551 4.221354 3.808468 2.471309 4.941037 2.856034 5.044625 4.378424 1.393622 6.280245 2.447513 6.435797 0.000000 5.511420 4.307077 4.226270 3.808111 4.942821 2.468982 5.049194 2.856188 5.626726 6.279363 1.394798 6.444756 2.447901 7.401169 0.000000 1.476753 2.450412 6.339917 3.626743 4.474508 4.498771 5.767679 5.803832 1.536434 4.581853 4.549708 6.794936 6.855869 5.822078 5.819307 0.000000 7.732746 5.219000 3.683095 4.307388 2.867738 5.118400 2.467964 4.805821 5.440620 2.453380 6.545281 1.391157 6.065323 1.435122 7.475495 6.821239 0.000000 6.751963 5.158247 3.687149 4.309752 5.120202 2.864143 4.807931 2.467336 6.497756 6.540417 2.453041 6.069510 1.391744 7.468617 1.434306 6.871130 7.267973 0.000000 2.213863 1.023342 4.851467 2.074619 3.376025 2.611281 4.559402 4.054188 2.077058 3.984971 2.538952 5.840084 5.015889 5.376714 3.887150 2.500297 6.176740 4.958645 0.000000 2.698485 2.140044 6.009597 3.261060 3.667267 4.546543 5.124787 5.752966 1.108732 3.248144 5.012705 5.943978 7.021557 4.435035 6.404238 2.165017 5.674216 7.297918 2.623946 0.000000 3.362756 2.122765 5.068478 2.708410 2.860092 3.996223 4.160639 4.985710 1.102633 2.629178 4.718257 4.920848 6.297936 3.735146 6.059326 2.161836 4.755584 6.749242 2.951873 1.792787 0.000000 4.756019 2.719895 4.674011 2.796836 2.198230 4.211968 3.480387 4.926468 2.493122 1.093328 5.257136 3.924817 6.348000 2.145494 6.571435 4.008746 3.437006 7.042153 3.653231 2.334650 2.208607 0.000000 3.397303 2.618552 4.689121 2.803004 4.227127 2.208515 4.945771 3.489974 3.814041 5.278260 1.097033 6.374347 3.929427 6.597066 2.141862 3.870746 7.071533 3.435646 1.915228 4.520181 4.486202 5.244913 0.000000 8.549630 5.910646 2.568814 4.649405 3.469724 4.840716 2.164822 3.937374 6.521205 3.927625 6.228438 1.094424 4.835181 3.455789 6.793113 7.749596 2.179688 6.192872 6.720061 7.008117 5.930676 5.018185 7.032067 0.000000 8.029909 5.883422 2.572294 4.654658 4.845070 3.465842 3.938010 2.164463 7.134887 6.222993 3.927078 4.834223 1.094415 6.782116 3.456265 7.823772 6.186520 2.180207 6.045555 7.912399 7.094116 7.005723 5.023493 4.621312 0.000000 7.158911 5.057780 5.313525 4.698222 3.462030 5.924237 3.950390 6.116937 4.804519 2.160264 7.212795 3.434161 7.515493 1.095562 8.387510 6.229702 2.195573 8.520899 6.036260 4.649100 4.154096 2.466608 7.432189 4.359523 7.870366 0.000000 5.675706 4.963643 5.321202 4.696473 5.927432 3.460215 6.125215 3.951648 6.215082 7.214243 2.161898 7.530350 3.435325 8.392138 1.095552 6.190162 8.534096 2.194894 4.359395 6.963328 6.756131 7.407101 2.458403 7.888294 4.361092 9.349062 0.000000 2.142958 3.409594 7.237676 4.571297 5.225924 5.549180 6.544037 6.810696 2.177329 5.079625 5.657427 7.432739 7.906746 6.193144 6.922296 1.109083 7.287720 7.962561 3.540943 2.442244 2.540631 4.392862 4.969834 8.417074 8.848017 6.433303 7.273075 0.000000 2.136068 2.758774 6.061823 3.637612 4.525689 4.277049 5.640529 5.483173 2.182485 4.869650 4.272878 6.706728 6.432408 6.071263 5.427664 1.109378 6.889729 6.419349 2.810614 3.086783 2.464967 4.520583 3.699819 7.572869 7.374400 6.598671 5.794454 1.813072 0.000000 8.760430 6.292154 4.558524 5.403003 3.963368 6.184917 3.461889 5.771912 6.429064 3.439955 7.617381 2.161595 6.956586 2.195478 8.505170 7.801296 1.095795 8.213810 7.258668 6.602496 5.688250 4.331431 8.163950 2.524994 6.958980 2.522595 9.574754 8.192955 7.872967 0.000000 7.679206 6.229175 4.563413 5.405457 6.186923 3.959780 5.774710 3.461402 7.563713 7.611254 3.439592 6.961637 2.162381 8.496856 2.194110 7.862408 8.213636 1.095731 5.971714 8.367575 7.823857 8.131859 4.327429 6.967033 2.525976 9.558892 2.520692 8.953296 7.367551 9.117386 0.000000 0.988256 3.628774 7.604026 4.874448 6.030752 5.348262 7.276451 6.765050 3.283335 6.319050 4.834791 8.464271 7.542582 7.643646 5.878053 2.043044 8.624990 7.179574 3.048301 3.606321 4.146251 5.703330 3.840995 9.375886 8.602970 8.074073 5.886403 2.448642 2.414112 9.650203 8.034153 0.000000 C15H14N2O 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 0 224.17329999999987 AuxInfo=1/0/N:14,15,17,18,10,11,12,13,9,16,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32ONN2C3C3C3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s3s5;s3s6;s2;s5;s6;s7;s8;s10;s11;s1s9;s12s14;s13s15;s2;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4448148 0.4155124 0.2203426 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= 9316 NPrTT= 48006 LenC2= 8459 LenP2D= 28040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.61D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -763.468317898555 -763.552136621626 -0.083818723071 -763.590094931308 -0.037958309682 -763.136484406106 0.453610525201 -763.671507888315 -0.535023482209 -763.710388359820 -0.038880471505 -763.713159261253 -0.002770901433 -763.713374805778 -0.000215544525 -763.713416453233 -0.000041647455 -763.713420277052 -0.000003823819 -763.713461421253 -0.000041144201 -763.713461452905 -0.000000031652 -763.713461415741 0.000000037164 -763.713461720304 -0.000000304563 -763.713461745433 -0.000000025129 -763.713461746015 -0.000000000583 -763.713461746054 -0.000000000038 -763.713461746078 -0.000000000025 -763.713461746 18 7.598773694740e+02 -4.215579175925e+03 1.472976472136e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811775. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.23D-15 1.01D-09 XBig12= 9.15D+02 1.93D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.23D-15 1.01D-09 XBig12= 2.09D+02 1.76D+00. 96 vectors produced by pass 2 Test12= 9.23D-15 1.01D-09 XBig12= 1.05D+00 7.63D-02. 96 vectors produced by pass 3 Test12= 9.23D-15 1.01D-09 XBig12= 5.17D-04 1.55D-03. 74 vectors produced by pass 4 Test12= 9.23D-15 1.01D-09 XBig12= 5.88D-08 2.34D-05. 10 vectors produced by pass 5 Test12= 9.23D-15 1.01D-09 XBig12= 8.48D-12 3.86D-07. 2 vectors produced by pass 6 Test12= 9.23D-15 1.01D-09 XBig12= 1.98D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 470 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.094 36.758 252.572 -9.929 10.394 84.161 568.158 58.466 557.231 -47.340 47.504 141.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2136.600S 2017-07-21T13:23:50.000+02:00 -18.78704 -14.02212 -13.97047 -9.96949 -9.96152 -9.95022 -9.93040 -9.93031 -9.91464 -9.91408 -9.90824 -9.90524 -9.90436 -9.90325 -9.90266 -9.90208 -9.89540 -9.89438 -0.95219 -0.86999 -0.84412 -0.76990 -0.75406 -0.72542 -0.68363 -0.67776 -0.66971 -0.64623 -0.59591 -0.57943 -0.56037 -0.54171 -0.52756 -0.50029 -0.48450 -0.48110 -0.46085 -0.45050 -0.42373 -0.41419 -0.41206 -0.40160 -0.39619 -0.38455 -0.37349 -0.36737 -0.36591 -0.35920 -0.35418 -0.33291 -0.31886 -0.31304 -0.30646 -0.30361 -0.29702 -0.29042 -0.27471 -0.24707 -0.22551 -0.21774 -0.21634 -0.18884 -0.16412 -0.08565 -0.04068 -0.02769 0.00400 0.01015 0.02319 0.06425 0.08358 0.08682 0.09918 0.10740 0.11396 0.11755 0.12473 0.13709 0.13838 0.14183 0.14594 0.15141 0.15967 0.16897 0.17270 0.18182 0.18888 0.20097 0.20668 0.21503 0.22629 0.23026 0.24312 0.24608 0.24887 0.26059 0.26472 0.26676 0.27459 0.28594 0.29033 0.29782 0.30177 0.31241 0.32145 0.32957 0.33035 0.34367 0.35039 0.35515 0.36308 0.36663 0.36964 0.37500 0.37762 0.38509 0.38583 0.39243 0.39605 0.40083 0.40673 0.41181 0.41906 0.42848 0.43346 0.44560 0.45959 0.46737 0.47625 0.48980 0.49798 0.50862 0.52231 0.53057 0.54115 0.55511 0.56473 0.56680 0.60581 0.61404 0.62278 0.62602 0.63130 0.64087 0.65674 0.67071 0.68470 0.69076 0.71131 0.71934 0.73773 0.76678 0.79920 0.81815 0.83137 0.83872 0.85371 0.88011 0.90358 0.92075 0.93653 0.94216 0.95728 0.97169 0.98191 0.98569 0.99601 1.00979 1.02558 1.03044 1.06919 1.07715 1.11252 1.13283 1.14729 1.15493 1.16787 1.17800 1.21390 1.23759 1.24626 1.25323 1.28557 1.34603 1.37382 1.46520 1.48532 1.50853 1.54272 1.60542 22.26703 22.45570 22.47801 22.52094 22.57280 22.57544 22.59325 22.61180 22.64323 22.68835 22.69547 22.70317 22.76304 22.78475 22.79642 31.52924 31.60273 41.44177 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.482118 -0.415877 -0.057765 0.286414 0.208277 0.250120 -0.092183 -0.100519 -0.365495 -0.320074 -0.355699 -0.320480 -0.315895 -0.292745 -0.285514 -0.343520 -0.234771 -0.236004 0.333262 0.230069 0.246270 0.247125 0.201438 0.263034 0.263572 0.224818 0.224343 0.207262 0.213547 0.228265 0.228530 0.362314 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.119804 -0.082615 -0.057765 0.286414 0.208277 0.250120 -0.092183 -0.100519 0.110844 -0.072949 -0.154262 -0.057446 -0.052323 -0.067927 -0.061171 0.077288 -0.006506 -0.007474 0.00000 1.68054499e+00 -1.61842665e+00 5.73347204e-01 2.60094295e+02 3.67584984e+01 2.52572388e+02 -9.92897842e+00 1.03943464e+01 8.41614305e+01 -2.5359 0.0002 0.0005 0.0005 8.6190 10.7094 36.9187 56.0760 86.4481 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 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 36.6126 56.0668 86.4184 92.7642 113.5850 147.0615 192.3666 238.2759 254.1848 281.3428 304.2267 310.3573 344.4382 395.9969 416.4327 433.2970 467.4618 473.1100 509.5290 544.7662 577.5913 585.2061 607.3625 640.9187 644.2444 671.1510 683.2736 743.7863 762.0899 765.3498 796.6278 821.1358 849.7104 863.3201 872.1904 876.0919 899.4058 929.6174 950.6939 956.0486 988.6246 989.6967 1013.6302 1023.5142 1027.7985 1072.4571 1077.5330 1108.0517 1130.7935 1158.3579 1165.4418 1181.4079 1188.8019 1217.1546 1228.4203 1250.1871 1270.6316 1284.7419 1296.3005 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