Gaussian 09 GINC-KIMIK2079 CBGUSER 000276376 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:9,8,14,7,15,6,13,5,11,4,12,3,2,10,1/CRV:5.3,9.3,14.3,15.1/rA:37O1CCCCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7s8;s1s2;s3;s10;s12;s13;s11s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4284.inp" -scrdir="/scratch/" chk=000276376.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276376 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 10 3 4 10 16 5 11 17 6 18 19 7 20 21 8 22 23 9 24 25 9 26 27 28 29 12 15 30 13 31 32 14 33 34 15 35 36 37 1.211 1.5517 1.5408 1.5325 1.122 1.5451 1.5116 1.1201 1.5359 1.1084 1.1119 1.5351 1.1086 1.1078 1.5331 1.1096 1.108 1.5369 1.1113 1.1074 1.5336 1.1107 1.109 1.1076 1.1088 1.5192 1.3363 1.0912 1.5341 1.1104 1.105 1.5375 1.1077 1.1109 1.5003 1.11 1.1091 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 3 3 4 4 10 2 2 2 5 5 11 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 1 1 2 3 3 15 10 10 10 13 13 31 12 12 12 14 14 33 13 13 13 15 15 35 11 11 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 4 10 16 10 16 16 5 11 17 11 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 2 12 12 15 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 14 37 37 113.4059 110.3106 107.9531 109.0744 109.0373 106.8394 113.2133 108.8071 108.4479 108.8271 108.1085 109.384 113.8276 110.4974 109.6432 108.0385 109.0229 105.459 113.9984 108.2529 109.7964 109.0096 110.1176 105.2791 115.054 109.031 108.622 108.4365 109.5015 105.7957 114.2717 109.9081 109.3199 108.9897 108.5831 105.3831 115.0742 109.3048 108.5546 109.3545 108.6443 105.4692 115.056 108.7834 108.9929 109.5258 108.3367 105.7389 120.5863 121.1695 118.2129 124.9081 114.7457 120.3368 111.0368 108.2455 111.6665 109.2032 110.433 106.0831 113.2762 108.8902 109.4185 109.187 109.9099 105.8877 111.6723 110.081 109.2038 110.5871 109.7841 105.3099 125.1787 120.402 114.4063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 4 4 4 10 10 10 16 16 16 3 3 3 10 10 10 16 16 16 3 3 4 4 16 16 2 2 2 11 11 11 17 17 17 2 2 5 5 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 1 2 2 2 3 3 30 30 10 10 10 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 35 35 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 5 11 17 5 11 17 5 11 17 6 18 19 6 18 19 6 18 19 1 12 1 12 1 12 7 20 21 7 20 21 7 20 21 15 30 15 30 15 30 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 13 31 32 13 31 32 14 37 14 37 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 11 37 11 37 11 37 67.5578 -171.3106 -52.4147 -169.7643 -48.6326 70.2633 -53.3646 67.7671 -173.337 -107.7167 130.5151 14.6927 128.9245 7.1563 -108.6661 12.5927 -109.1755 135.0022 122.309 -59.7015 -112.5096 65.4799 5.2169 -176.7936 -69.0843 169.4313 54.9984 169.7953 48.3109 -66.1219 51.0818 -70.4026 175.1645 92.9577 -85.9298 -143.2598 37.8527 -25.3499 155.7627 49.2062 -72.8349 172.3252 172.3267 50.2856 -64.5543 -73.5438 164.4151 49.5752 107.6654 -15.2186 -130.4285 -131.2702 105.8457 -9.3641 -16.2445 -139.1285 105.6616 63.4192 -60.0568 -174.619 -174.2196 62.3045 -52.2578 -59.2297 177.2943 62.7321 -45.118 -168.3961 76.7649 78.2629 -45.0152 -159.8541 -167.4273 69.2946 -45.5444 -65.8093 57.073 171.9539 57.6402 -179.4774 -64.5965 172.2773 -64.8404 50.0405 -71.1303 48.7276 165.1405 110.8924 -129.2496 -12.8367 -0.3974 -179.0108 178.4319 -0.1815 -74.477 163.8321 48.5285 166.2371 44.5462 -70.7574 49.9538 -71.7371 172.9593 77.2847 -45.955 -161.1075 -161.1908 75.5695 -39.5831 -45.4491 -168.6888 76.1587 -83.5477 95.139 39.4043 -141.909 155.1806 -26.1327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8587 LenP2D= 29051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.44D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00366 0.00448 0.00505 0.00594 0.00887 0.00971 0.01168 0.01326 0.01456 0.01764 0.01980 0.02088 0.03049 0.03100 0.03165 0.03422 0.03631 0.03674 0.03794 0.04246 0.04428 0.04542 0.04606 0.04618 0.04687 0.04722 0.04790 0.05027 0.05277 0.05333 0.05528 0.05749 0.06023 0.06561 0.06638 0.07247 0.07795 0.07996 0.08499 0.08655 0.08859 0.09007 0.09055 0.09077 0.09130 0.09364 0.09446 0.10555 0.10950 0.12083 0.12626 0.12698 0.12730 0.13089 0.14375 0.15177 0.15436 0.15727 0.16010 0.17247 0.18215 0.20374 0.21121 0.22367 0.23765 0.24950 0.25592 0.26714 0.27428 0.27953 0.28157 0.28329 0.28685 0.28944 0.29042 0.29230 0.29784 0.30390 0.30991 0.31472 0.31619 0.32381 0.32439 0.32497 0.32571 0.32588 0.32644 0.32693 0.32715 0.32731 0.32746 0.32780 0.32801 0.32817 0.32840 0.32864 0.32930 0.33135 0.33495 0.34585 0.34693 0.34740 0.56503 0.84246 RFO step: Lambda=-3.50537566D-07. 1 2 3 0.00215134 0.00000237 0.00000000 0.00000256 0.00000205 0.00000205 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.38417 2.97546 2.96419 2.90839 2.09321 2.94747 2.87927 2.09940 2.93486 2.09623 2.08806 2.94004 2.09383 2.09622 2.92216 2.09583 2.09709 2.94171 2.09070 2.09391 2.92380 2.09396 2.09616 2.09706 2.09691 2.90462 2.57084 2.08144 2.94265 2.09214 2.09053 2.94364 2.09342 2.09067 2.87346 2.09559 2.09071 2.07780 1.99546 1.91106 1.89707 1.89994 1.91154 1.84261 2.01984 1.89891 1.86762 1.90007 1.87171 1.90289 2.00063 1.90870 1.90889 1.86700 1.92846 1.84312 2.04066 1.84762 1.90459 1.89757 1.91971 1.84234 2.03901 1.88558 1.89021 1.87931 1.90644 1.85487 2.01825 1.90947 1.89781 1.92551 1.86763 1.83571 2.04238 1.90538 1.87860 1.90742 1.88091 1.83808 2.04547 1.89797 1.88302 1.90654 1.87058 1.85053 2.12021 2.09236 2.06957 2.20628 2.01051 2.06520 1.97864 1.86147 1.93829 1.88255 1.91492 1.88407 1.98889 1.88648 1.89562 1.89710 1.92036 1.87164 1.97971 1.89154 1.89132 1.93204 1.90474 1.86031 2.20142 2.05626 2.02449 1.15154 -2.98659 -0.93299 -2.99467 -0.84962 1.20397 -0.98992 1.15513 -3.07445 -1.82053 2.36662 0.35605 2.31965 0.22361 -1.78696 0.31306 -1.78298 2.48963 2.15889 -1.03200 -1.93134 1.16095 0.11949 -3.07141 -1.16670 3.00057 1.02519 2.97205 0.85613 -1.11925 0.91560 -1.20032 3.10749 1.61464 -1.47323 -2.45308 0.74223 -0.41646 2.77886 0.83424 -1.28636 2.99463 2.95328 0.83268 -1.16952 -1.33197 2.83062 0.82842 1.77776 -0.40871 -2.40482 -2.41594 1.68078 -0.31533 -0.40656 -2.59302 1.69405 1.08934 -1.08775 -3.07436 -3.06996 1.03613 -0.95048 -1.06273 3.04336 1.05676 -0.74447 -2.91639 1.36704 1.43373 -0.73819 -2.73794 -2.86139 1.24988 -0.74987 -1.12931 1.03829 3.03587 1.04676 -3.06883 -1.07126 3.03560 -1.07999 0.91758 -1.23319 0.83600 2.88462 1.95689 -2.25711 -0.20848 0.00477 -3.08621 3.09113 0.00015 -1.24791 2.92453 0.89935 2.97830 0.86755 -1.15763 0.93013 -1.18062 3.07739 1.23801 -0.91498 -2.92724 -2.94037 1.18983 -0.82243 -0.89571 -3.04870 1.22223 -1.40271 1.68909 0.72791 -2.46348 2.77008 -0.42131 -0.00019 -0.00018 0.00000 0.00006 -0.00001 -0.00006 0.00008 -0.00002 0.00000 0.00001 0.00002 -0.00005 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00005 -0.00001 0.00005 0.00004 0.00004 0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00004 0.00003 -0.00005 0.00003 -0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 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-0.00049 0.00038 0.00039 0.00018 0.00042 0.00043 0.00022 0.00229 0.00225 0.00167 0.00163 0.00185 0.00181 -0.00004 0.00042 0.00035 0.00018 0.00064 0.00057 0.00032 0.00078 0.00072 0.00130 0.00098 0.00151 0.00119 0.00152 0.00120 0.00195 0.00186 0.00161 0.00191 0.00182 0.00157 0.00194 0.00185 0.00159 -0.00061 -0.00096 -0.00094 -0.00121 -0.00156 -0.00154 -0.00125 -0.00160 -0.00158 -0.00082 -0.00058 -0.00080 -0.00075 -0.00051 -0.00073 -0.00046 -0.00022 -0.00043 0.00198 0.00193 0.00182 0.00227 0.00223 0.00211 0.00248 0.00243 0.00232 -0.00167 -0.00168 -0.00161 -0.00180 -0.00180 -0.00173 -0.00171 -0.00171 -0.00164 0.00000 -0.00013 -0.00003 0.00004 -0.00009 0.00001 -0.00015 -0.00038 0.00017 -0.00006 -0.00153 -0.00165 -0.00143 -0.00157 -0.00169 -0.00147 -0.00178 -0.00190 -0.00168 0.00017 -0.00008 -0.00009 0.00043 0.00019 0.00017 0.00011 -0.00014 -0.00015 0.00099 0.00122 0.00138 0.00160 0.00130 0.00152 -0.00032 -0.00076 0.00002 0.00031 -0.00001 -0.00013 0.00040 -0.00005 -0.00005 0.00001 0.00000 -0.00011 0.00003 0.00012 -0.00002 -0.00001 0.00003 0.00015 0.00012 0.00001 0.00009 -0.00006 -0.00002 0.00004 -0.00002 -0.00009 -0.00005 0.00006 -0.00008 0.00005 0.00008 -0.00018 0.00001 0.00016 0.00015 0.00014 0.00001 0.00005 -0.00001 -0.00006 0.00043 -0.00050 0.00021 -0.00007 0.00093 -0.00043 -0.00003 -0.00035 -0.00002 -0.00013 -0.00028 0.00013 0.00022 0.00028 -0.00028 -0.00005 0.00031 -0.00047 0.00051 -0.00015 -0.00015 -0.00010 -0.00063 0.00020 0.00012 0.00032 0.00003 0.00001 0.00015 0.00000 -0.00033 0.00012 0.00005 -0.00003 -0.00021 0.00009 0.00019 -0.00019 0.00013 0.00001 -0.00004 0.00005 0.00003 0.00006 -0.00005 -0.00005 0.00000 0.00023 -0.00025 0.00000 -0.00031 0.00033 -0.00029 0.00024 0.00001 -0.00010 0.00030 -0.00017 0.00039 0.00026 -0.00011 -0.00008 -0.00011 -0.00039 -0.00006 0.00040 -0.00023 0.00012 0.00005 -0.00030 -0.00023 0.00025 -0.00001 -0.00151 -0.00165 -0.00204 -0.00221 -0.00235 -0.00275 -0.00210 -0.00223 -0.00263 0.00007 -0.00020 -0.00033 0.00054 0.00026 0.00013 0.00078 0.00051 0.00037 0.00298 0.00267 0.00259 0.00227 0.00255 0.00223 0.00052 0.00088 0.00099 0.00070 0.00106 0.00117 0.00105 0.00141 0.00153 0.00162 0.00111 0.00226 0.00175 0.00197 0.00145 0.00195 0.00180 0.00162 0.00214 0.00199 0.00181 0.00209 0.00194 0.00176 -0.00144 -0.00172 -0.00151 -0.00197 -0.00225 -0.00204 -0.00225 -0.00253 -0.00232 -0.00045 -0.00011 -0.00027 -0.00036 -0.00002 -0.00018 -0.00016 0.00018 0.00003 0.00264 0.00255 0.00257 0.00286 0.00277 0.00279 0.00292 0.00283 0.00285 -0.00246 -0.00237 -0.00243 -0.00266 -0.00258 -0.00264 -0.00267 -0.00259 -0.00265 -0.00050 -0.00063 -0.00069 -0.00018 -0.00031 -0.00037 -0.00057 -0.00075 -0.00005 -0.00024 -0.00164 -0.00197 -0.00159 -0.00170 -0.00203 -0.00165 -0.00160 -0.00194 -0.00156 0.00004 -0.00036 -0.00009 0.00056 0.00016 0.00043 -0.00001 -0.00041 -0.00014 0.00152 0.00171 0.00208 0.00227 0.00181 0.00201 2.38385 2.97471 2.96421 2.90870 2.09320 2.94735 2.87967 2.09935 2.93481 2.09624 2.08806 2.93993 2.09386 2.09634 2.92214 2.09583 2.09713 2.94185 2.09082 2.09392 2.92389 2.09390 2.09614 2.09709 2.09689 2.90453 2.57080 2.08150 2.94256 2.09219 2.09061 2.94346 2.09343 2.09082 2.87361 2.09573 2.09072 2.07785 1.99545 1.91100 1.89750 1.89944 1.91174 1.84254 2.02077 1.89848 1.86759 1.89972 1.87168 1.90275 2.00035 1.90883 1.90911 1.86728 1.92818 1.84306 2.04097 1.84715 1.90509 1.89741 1.91956 1.84224 2.03838 1.88579 1.89032 1.87964 1.90647 1.85488 2.01840 1.90947 1.89748 1.92563 1.86768 1.83568 2.04218 1.90546 1.87880 1.90723 1.88104 1.83810 2.04543 1.89802 1.88305 1.90660 1.87053 1.85048 2.12021 2.09258 2.06933 2.20628 2.01021 2.06553 1.97835 1.86171 1.93830 1.88245 1.91522 1.88390 1.98927 1.88673 1.89551 1.89702 1.92026 1.87125 1.97965 1.89194 1.89109 1.93215 1.90479 1.86001 2.20119 2.05650 2.02448 1.15003 -2.98824 -0.93504 -2.99689 -0.85197 1.20123 -0.99202 1.15290 -3.07708 -1.82045 2.36642 0.35572 2.32018 0.22387 -1.78683 0.31384 -1.78247 2.49001 2.16187 -1.02934 -1.92875 1.16323 0.12204 -3.06917 -1.16618 3.00145 1.02618 2.97275 0.85719 -1.11808 0.91665 -1.19891 3.10901 1.61626 -1.47212 -2.45082 0.74398 -0.41449 2.78031 0.83619 -1.28456 2.99625 2.95542 0.83467 -1.16770 -1.32988 2.83256 0.83018 1.77632 -0.41043 -2.40634 -2.41790 1.67853 -0.31737 -0.40881 -2.59555 1.69172 1.08889 -1.08786 -3.07463 -3.07032 1.03611 -0.95065 -1.06289 3.04355 1.05678 -0.74184 -2.91384 1.36961 1.43659 -0.73542 -2.73515 -2.85847 1.25270 -0.74702 -1.13176 1.03592 3.03344 1.04409 -3.07141 -1.07389 3.03292 -1.08258 0.91494 -1.23369 0.83537 2.88394 1.95671 -2.25741 -0.20884 0.00420 -3.08697 3.09108 -0.00009 -1.24955 2.92256 0.89776 2.97660 0.86552 -1.15928 0.92852 -1.18255 3.07583 1.23805 -0.91534 -2.92733 -2.93980 1.19000 -0.82200 -0.89572 -3.04911 1.22209 -1.40119 1.69080 0.72999 -2.46121 2.77189 -0.41931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000025 0.009046 0.002151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.012348e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 10 3 4 10 16 5 11 17 6 18 19 7 20 21 8 22 23 9 24 25 9 26 27 28 29 12 15 30 13 31 32 14 33 34 15 35 36 37 1.2617 1.5745 1.5686 1.5391 1.1077 1.5597 1.5236 1.111 1.5531 1.1093 1.105 1.5558 1.108 1.1093 1.5463 1.1091 1.1097 1.5567 1.1064 1.108 1.5472 1.1081 1.1092 1.1097 1.1096 1.5371 1.3604 1.1015 1.5572 1.1071 1.1063 1.5577 1.1078 1.1063 1.5206 1.1089 1.1064 1.0995 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 3 3 4 4 10 2 2 2 5 5 11 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 1 1 2 3 3 15 10 10 10 13 13 31 12 12 12 14 14 33 13 13 13 15 15 35 11 11 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 4 10 16 10 16 16 5 11 17 11 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 2 12 12 15 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 14 37 37 114.3314 109.4958 108.6941 108.8585 109.5231 105.5739 115.7283 108.7997 107.0067 108.866 107.2409 109.0273 114.6277 109.3602 109.3711 106.9714 110.4925 105.6027 116.9215 105.8606 109.1249 108.7227 109.9913 105.558 116.8266 108.036 108.301 107.6767 109.2307 106.2761 115.6372 109.4047 108.7364 110.3238 107.0071 105.1786 117.0199 109.1701 107.636 109.2869 107.768 105.3145 117.1967 108.7457 107.889 109.237 107.1763 106.0276 121.4789 119.8832 118.5778 126.4105 115.1939 118.3272 113.3674 106.6543 111.0561 107.8622 109.717 107.9495 113.9549 108.0871 108.6109 108.6957 110.0287 107.2368 113.4288 108.3774 108.3649 110.6975 109.1336 106.588 126.1322 117.8147 115.9948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 4 4 4 10 10 10 16 16 16 3 3 3 10 10 10 16 16 16 3 3 4 4 16 16 2 2 2 11 11 11 17 17 17 2 2 5 5 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 1 2 2 2 3 3 30 30 10 10 10 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 35 35 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 5 11 17 5 11 17 5 11 17 6 18 19 6 18 19 6 18 19 1 12 1 12 1 12 7 20 21 7 20 21 7 20 21 15 30 15 30 15 30 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 13 31 32 13 31 32 14 37 14 37 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 11 37 11 37 11 65.9786 -171.119 -53.4566 -171.5822 -48.6798 68.9826 -56.7181 66.1843 -176.1533 -104.3084 135.5972 20.4001 132.906 12.8116 -102.3854 17.937 -102.1574 142.6455 123.6952 -59.1295 -110.6576 66.5177 6.846 -175.9787 -66.8467 171.92 58.7389 170.2858 49.0526 -64.1286 52.4602 -68.7731 178.0458 92.5121 -84.4096 -140.5514 42.5269 -23.8613 159.2169 47.7987 -73.7027 171.5797 169.2106 47.7092 -67.0084 -76.3162 162.1824 47.4648 101.858 -23.4172 -137.7862 -138.423 96.3018 -18.0672 -23.294 -148.5692 97.0619 62.4144 -62.3235 -176.1479 -175.8959 59.3661 -54.4583 -60.89 174.372 60.5476 -42.655 -167.0968 78.3258 82.1467 -42.2951 -156.8725 -163.9454 71.6128 -42.9646 -64.7045 59.4896 173.9423 59.9747 -175.8312 -61.3785 173.9269 -61.879 52.5737 -70.6568 47.899 165.2768 112.1215 -129.3226 -11.9449 0.2733 -176.8271 177.1088 0.0085 -71.5001 167.5632 51.5289 170.6437 49.707 -66.3273 53.2923 -67.6444 176.3213 70.9325 -52.4245 -167.7184 -168.4706 68.1723 -47.1216 -51.3205 -174.6775 70.0286 -80.3692 96.7775 41.706 -141.1472 158.7138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 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-0.00134 0.23180 0.12861 1.17424 0.81415 0.72726 0.63735 0.88642 0.91705 0.88928 0.11041 0.18306 0.15584 1.17430 0.81421 0.72628 0.62684 0.87057 0.84958 0.93464 0.14205 0.04745 0.21423 1.17425 0.81420 0.72527 0.65246 0.91961 0.87222 0.89062 0.20267 0.08879 0.14375 1.17441 0.81406 0.75201 0.50770 0.93864 0.78358 0.88186 0.06948 0.23259 0.05253 0.50856 0.26823 0.51405 0.26967 0.51661 0.26133 0.51661 0.28107 0.51481 0.26327 0.51530 0.28484 0.51398 0.27343 0.51466 0.28817 0.51803 0.28643 0.51698 0.26846 0.51677 0.28045 0.51426 0.28886 0.51524 0.28786 0.51549 0.27839 0.51953 0.25013 0.50752 0.25941 0.51532 0.26861 0.51501 0.27142 0.50994 0.24789 0.51313 0.28686 0.51378 0.27560 0.51975 0.26024 1.0770 -1.5271 -2.3903 3.0340 -88.8996 -97.2922 -93.9275 3.7170 4.7201 -5.8230 4.4735 -3.9191 -0.5544 3.7170 4.7201 -5.8230 -30.9315 5.6281 6.8377 4.2305 -5.2478 -3.9150 -1.4863 -6.3338 -7.2942 10.0187 -2922.1715 -1128.2284 -456.4000 25.1434 0.1552 -6.6114 -8.5366 -8.7505 -4.7416 -684.4845 -572.4471 -268.0983 -17.9816 13.4733 12.9318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:9,8,14,7,15,6,13,5,11,4,12,3,2,10,1/CRV:5.3,9.3,14.3,15.1/rA:37O1CCCCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7s8;s1s2;s3;s10;s12;s13;s11s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.447109 0.000000 3.542518 1.574547 0.000000 3.435754 1.568583 2.640992 0.000000 4.869011 2.654089 1.559736 3.283286 0.000000 4.394462 2.627318 3.641161 1.553060 3.719306 0.000000 5.763508 3.328326 2.655319 3.198365 1.555804 3.309594 0.000000 5.148326 3.119366 3.640240 2.640222 3.106104 1.546340 2.649290 0.000000 6.087720 3.743231 3.650092 3.279420 2.634305 2.637965 1.556685 1.547209 0.000000 1.261650 1.539053 2.542711 2.527803 3.969774 3.778324 4.758670 4.556248 5.263207 0.000000 3.490529 2.519311 1.523644 3.943451 2.508220 4.928320 3.942836 4.835765 4.937237 2.841509 0.000000 2.426250 2.644697 3.131756 3.188160 4.647123 4.683080 5.286140 5.599381 6.044983 1.537059 3.430189 0.000000 3.154479 3.698964 3.673562 4.571648 5.197763 6.056551 6.092715 6.769966 7.074830 2.585730 3.373522 1.557182 0.000000 3.984175 3.837530 3.161424 4.891925 4.484386 6.311756 5.527674 6.702407 6.731610 3.252479 2.569521 2.611697 1.557707 0.000000 3.688817 3.408950 2.575454 4.780422 3.729989 5.977441 5.067437 6.084385 6.177175 3.137460 1.360431 3.237889 2.573352 1.520570 0.000000 2.498552 1.107678 2.196398 2.201975 2.872606 2.639255 3.658931 2.831006 3.751391 2.123920 2.796130 3.528100 4.472197 4.581377 3.843777 0.000000 3.999725 2.176389 1.110955 2.800731 2.166602 4.034628 2.825305 4.249396 4.040841 2.819764 2.158568 2.833119 3.328526 2.773527 2.729953 3.088156 0.000000 3.242424 2.201043 3.461434 1.109278 4.331643 2.155975 4.269277 3.540517 4.306831 2.483389 4.596322 2.922660 4.453695 5.111624 5.216867 2.822282 3.479628 0.000000 4.229000 2.197986 2.649072 1.104955 3.148299 2.198739 2.756496 3.042594 3.152879 3.126722 4.099375 3.349629 4.632574 4.779679 4.860707 3.036581 2.419587 1.763737 0.000000 5.577365 3.553039 2.145946 4.285472 1.108008 4.813435 2.180567 4.149753 3.457802 4.674946 2.597627 5.168275 5.430615 4.423780 3.634054 3.814534 2.499399 5.291848 4.016370 0.000000 4.901662 2.891761 2.190196 3.654050 1.109270 3.759818 2.197962 2.851524 2.678333 4.239439 2.773940 5.207000 5.771184 5.126412 4.117140 2.667124 3.085518 4.701241 3.805463 1.765637 0.000000 4.143912 2.967219 4.256684 2.169934 4.491163 1.109067 4.307966 2.159328 3.550959 3.841353 5.342657 4.919549 6.315700 6.746010 6.350416 2.694084 4.770334 2.379382 3.078157 5.598090 4.345531 0.000000 5.282465 3.555912 4.461515 2.173909 4.454328 1.109734 3.694157 2.180161 2.903349 4.604413 5.850747 5.277054 6.718653 7.021815 6.847509 3.721432 4.650818 2.512872 2.437922 5.498784 4.620129 1.775225 0.000000 5.647989 3.254878 2.697087 2.822127 2.188214 3.249309 1.106350 3.097160 2.200825 4.518608 4.129674 4.768123 5.653786 5.215539 5.064461 3.874646 2.463955 3.764170 2.051013 2.761245 3.055147 4.319143 3.444235 0.000000 6.782245 4.372930 3.471359 4.280452 2.180777 4.343987 1.108049 3.537864 2.158718 5.759445 4.576678 6.183072 6.848147 6.097342 5.637609 4.689838 3.521752 5.329724 3.726846 2.291203 2.775826 5.352540 4.612170 1.758900 0.000000 4.656321 2.809499 3.282543 2.913157 2.791417 2.178145 2.907007 1.108078 2.180421 4.215905 4.205573 5.442195 6.463484 6.327188 5.502853 2.204746 4.128468 3.826528 3.487449 3.807257 2.214194 2.476654 3.091119 3.535022 3.791374 0.000000 5.939884 4.124414 4.730799 3.554587 4.115717 2.158915 3.561881 1.109238 2.161417 5.485251 5.860225 6.585706 7.802519 7.787552 7.128338 3.693592 5.358307 4.302563 3.999533 5.109079 3.717069 2.420770 2.485812 4.046979 4.296575 1.762812 0.000000 6.787664 4.456692 4.453370 3.636421 3.554567 2.893073 2.182898 2.180990 1.109714 5.906751 5.845279 6.533786 7.658967 7.394913 7.012978 4.594551 4.636670 4.530582 3.327789 4.307460 3.756696 3.856490 2.717406 2.417980 2.555493 3.093638 2.497757 0.000000 6.811767 4.536584 4.295908 4.290091 3.015216 3.545291 2.171581 2.153872 1.109637 6.075536 5.386422 6.952714 7.881400 7.408134 6.686112 4.360126 4.804421 5.331813 4.230109 3.641908 2.770034 4.305951 3.849789 3.068079 2.352850 2.485385 2.403686 1.772774 0.000000 3.869005 3.029072 2.227883 4.498369 2.690336 5.207367 4.231459 4.858763 5.035304 3.494947 1.101450 4.358905 4.314553 3.543060 2.118020 2.895134 3.098117 5.222144 4.793522 2.738308 2.520489 5.520034 6.209856 4.670263 4.805935 4.037102 5.778442 6.052226 5.283555 0.000000 2.632662 3.388150 4.150768 3.635719 5.630983 5.044221 6.147899 6.168091 6.755741 2.136271 4.479338 1.107114 2.169816 3.534682 4.245741 4.171989 3.865623 3.028556 3.886629 6.224654 6.143268 5.123952 5.528597 5.564475 7.086838 6.084134 7.069491 7.152496 7.713392 5.346063 0.000000 3.319118 2.700937 2.941605 2.862186 4.307411 4.414051 4.690056 5.325759 5.545330 2.192761 3.610937 1.106261 2.193396 2.811937 3.567335 3.759942 2.318577 2.710990 2.667808 4.806725 5.048121 4.872300 4.850273 4.003919 5.524092 5.347908 6.343849 5.908652 6.510392 4.624806 1.790085 0.000000 4.065371 4.622430 4.582835 5.270357 6.068195 6.801237 6.826421 7.620186 7.856443 3.507936 4.386053 2.173277 1.107791 2.181723 3.500568 5.472728 4.043042 5.023240 5.198872 6.251140 6.736610 7.090906 7.343561 6.255418 7.532038 7.411986 8.653977 8.340328 8.715490 5.364326 2.409314 2.555739 0.000000 2.858402 4.070511 4.218420 5.108455 5.746036 6.495141 6.783332 7.189008 7.659951 2.756692 3.640229 2.179081 1.106333 2.197926 2.769852 4.623702 4.122168 4.937142 5.369152 6.003272 6.146061 6.588041 7.249326 6.462072 7.582256 6.753933 8.170896 8.324468 8.411321 4.385786 2.526711 3.094736 1.782557 0.000000 4.539789 3.833014 2.956630 4.629179 4.124614 6.059817 4.941455 6.433708 6.255503 3.561441 2.819754 2.784873 2.178395 1.108937 2.175731 4.723789 2.227864 4.928617 4.275564 4.010880 4.956939 6.653593 6.648292 4.500409 5.420701 6.211060 7.540263 6.812500 6.971210 3.880017 3.747944 2.528808 2.550680 3.097271 0.000000 4.865236 4.931817 4.188979 5.993329 5.406889 7.417531 6.478232 7.777447 7.748353 4.272081 3.413402 3.534369 2.176335 1.106357 2.153828 5.629165 3.780959 6.179367 5.844512 5.187034 6.037246 7.844879 8.118814 6.174162 6.948187 7.372264 8.864041 8.413097 8.381146 4.259113 4.314783 3.759306 2.412054 2.580597 1.776031 0.000000 4.178821 4.295990 3.542195 5.752802 4.544315 6.875077 5.979011 6.900451 7.044365 3.914335 2.110846 4.091243 3.197968 2.233078 1.099524 4.540928 3.809621 6.164256 5.915738 4.342950 4.758086 7.156893 7.801246 6.078693 6.494633 6.202255 7.898954 7.942075 7.452771 2.396131 4.999001 4.564970 4.058715 3.065349 3.063147 2.403677 0.000000 1.0046384 0.4198796 0.3457791 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= 192 192 192 192 192 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8560 LenP2D= 28813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.52D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.644969828397 -620.779631207166 -0.134661378769 -620.960201035359 -0.180569828193 -620.476381220354 0.483819815005 -620.958639192357 -0.482257972003 -621.014395049811 -0.055755857454 -621.014557517045 -0.000162467234 -621.014605022878 -0.000047505833 -621.014608336612 -0.000003313735 -621.014504511528 0.000103825084 -621.014505258240 -0.000000746712 -621.014504995438 0.000000262802 -621.014505405077 -0.000000409639 -621.014505413463 -0.000000008386 -621.014505414585 -0.000000001123 -621.014505414785 -0.000000000200 -621.014505414791 -0.000000000007 -621.014505415 17 6.183033236380e+02 -3.594000048247e+03 1.279322215505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.23705047e-01 -6.00788399e-01 -9.40420746e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026283520 0.040109732 0.058598249 0.001630800 0.000795820 0.007551213 -0.002282589 -0.006256560 -0.000136255 0.002338686 0.003199512 -0.013803028 -0.002262516 -0.007371843 -0.000406647 0.003826002 0.008312363 0.001092230 0.003902911 -0.005148184 -0.010904365 0.004506514 0.001928474 0.006133420 0.008799796 -0.001521886 -0.000551557 0.029493176 -0.031655620 -0.044427070 0.017303559 -0.001018604 0.002173650 0.001270846 0.007666772 -0.010140968 -0.014922346 0.003560518 -0.004335841 -0.005497412 -0.008233118 -0.008541168 -0.019114718 -0.008082330 -0.000701117 -0.007105904 0.000288526 -0.006988026 0.002561363 0.001117305 0.005545895 0.000046047 0.000964856 0.000462952 -0.003834911 0.007192784 0.002654073 -0.002261289 0.001150533 -0.000066188 -0.001692252 -0.000316723 0.000559819 -0.000862659 -0.000477742 0.000206965 0.001213485 0.000166341 -0.000599096 0.002336981 -0.006979116 0.002728263 0.001465443 0.000329890 -0.000142920 0.003247271 0.001665530 -0.000927233 -0.000161097 0.000062295 -0.000209375 0.001455349 0.000990539 -0.000426244 -0.000436978 -0.000595164 0.000753468 0.000063527 -0.001132105 0.006579732 -0.000176355 -0.001167188 0.003391709 0.000263366 -0.001997253 0.000105035 0.000595431 0.000080125 -0.001108197 0.001813120 -0.000167349 -0.001816347 -0.000902877 0.002533269 -0.000313242 0.000484583 0.001256837 0.001686967 -0.000820830 -0.001251237 0.006321243 0.058598249 0.010437830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -621.026213013729 -621.026259120073 -0.000046106344 -621.026246532247 0.000012587825 -621.026260584188 -0.000014051941 -621.026495102916 -0.000234518728 -621.026496231159 -0.000001128243 -621.026496009989 0.000000221170 -621.026496302135 -0.000000292146 -621.026496312107 -0.000000009972 -621.026496313654 -0.000000001547 -621.026496313965 -0.000000000310 -621.026496313972 -0.000000000008 -621.026496314 12 6.176390358054e+02 -3.558411425789e+03 1.261972566360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 -18.742798 -9.977036 -9.909484 -9.904223 -9.902171 -9.899998 -9.898990 -9.897775 -9.897077 -9.894535 -9.892734 -9.892602 -9.890966 -9.890385 -9.888750 -0.938192 -0.760699 -0.731246 -0.708307 -0.702460 -0.681003 -0.632172 -0.619022 -0.601222 -0.556422 -0.530170 -0.525221 -0.492899 -0.471262 -0.462832 -0.432685 -0.423204 -0.415757 -0.399559 -0.395128 -0.385900 -0.380999 -0.370542 -0.367408 -0.354659 -0.342297 -0.337262 -0.329868 -0.323121 -0.313378 -0.309338 -0.300037 -0.295785 -0.292901 -0.287601 -0.282516 -0.279457 -0.267558 -0.260449 -0.256247 -0.210592 -0.185560 -0.054771 -0.019620 0.068875 0.076556 0.085581 0.094591 0.097207 0.103914 0.114000 0.118334 0.121761 0.126239 0.132151 0.136837 0.143924 0.148591 0.150678 0.154344 0.159167 0.164793 0.172108 0.175308 0.180944 0.184191 0.188882 0.194217 0.197897 0.203293 0.210455 0.221944 0.225999 0.239111 0.242453 0.252740 0.257616 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2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13254 0.85914 0.97768 0.85792 1.23986 1.00496 1.12217 0.39708 0.31649 0.28627 1.17435 0.81393 0.72498 0.62579 0.86192 0.84631 0.90973 0.01611 0.00898 0.13154 1.17434 0.81402 0.72551 0.59821 0.87102 0.84295 0.89955 0.08776 0.05916 0.11495 1.17431 0.81415 0.72314 0.65752 0.86101 0.90937 0.87996 0.10523 0.16789 0.16479 1.17431 0.81416 0.72201 0.65824 0.86070 0.89623 0.89308 0.06329 0.18988 0.15075 1.17432 0.81421 0.72424 0.62806 0.85958 0.88627 0.90183 0.10741 0.16037 0.16166 1.17431 0.81421 0.72259 0.63989 0.86640 0.90212 0.88157 0.07567 0.16493 0.17074 1.17430 0.81424 0.72331 0.62813 0.90400 0.86401 0.88603 0.12391 0.06928 0.17772 1.17433 0.81425 0.72520 0.61933 0.87579 0.87300 0.89631 0.17358 0.10875 0.14845 1.17474 0.81366 0.79470 0.39880 0.87119 0.70460 0.83851 0.07536 0.15305 0.05891 1.17445 0.81401 0.75390 0.49151 0.91654 0.77359 0.89161 0.00203 0.23658 0.12210 1.17427 0.81416 0.72672 0.64591 0.88021 0.91538 0.88102 0.10781 0.17069 0.15871 1.17434 0.81421 0.72656 0.63476 0.86240 0.84212 0.93392 0.14281 0.05793 0.20197 1.17428 0.81422 0.72480 0.65869 0.91722 0.86588 0.88543 0.19415 0.09207 0.14867 1.17446 0.81410 0.75213 0.52252 0.92521 0.77501 0.87740 0.06323 0.23750 0.05324 0.51282 0.26131 0.51700 0.27695 0.51536 0.26704 0.51764 0.27738 0.51420 0.27356 0.51399 0.29077 0.51401 0.27838 0.51360 0.29213 0.51783 0.28531 0.51613 0.27654 0.51691 0.28171 0.51400 0.29319 0.51406 0.29215 0.51510 0.28474 0.51525 0.26353 0.50832 0.26164 0.51454 0.27960 0.51440 0.27661 0.51129 0.25151 0.51259 0.28782 0.51427 0.27929 0.51629 0.27366 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.194102 -0.113661 -0.187478 -0.457361 -0.422631 -0.417953 -0.412441 -0.364935 -0.408992 0.116466 -0.176325 -0.474890 -0.391015 -0.475419 -0.194801 0.225869 0.206041 0.217605 0.204972 0.212245 0.195232 0.207613 0.194270 0.196863 0.207326 0.201379 0.192805 0.193784 0.200153 0.221219 0.230032 0.205855 0.208994 0.237205 0.199596 0.206435 0.210047 0.00000 4.86447167e-01 -6.46130772e-01 -9.83226596e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2364 -1.6423 -2.4991 3.2360 -88.5890 -97.6411 -93.8001 4.2288 5.1232 -6.0780 4.7544 -4.2977 -0.4567 4.2288 5.1232 -6.0780 -28.1993 4.8695 6.2394 6.6005 -6.5503 -5.2207 -1.1268 -7.3097 -7.9872 11.1025 -3027.3107 -1177.6728 -458.9843 26.2054 2.9465 -7.0914 -13.4570 -7.4937 -9.8586 -712.6579 -592.4863 -277.7817 -22.1612 14.4632 14.3733 0 -621.0264963 8.012E-9 5.482E-5 3.5347877,-3.1952292,-0.3395585,3.1439843,3.808939,-4.5188474 C01 [X(C14H22O1)] 0.4864472 -0.6461308 -0.9832266 @ 0.000088956 -0.000076307 -0.000155683 0.000048702 -0.000242502 0.000059079 0.000171802 0.000192124 -0.000114884 -0.000029006 -0.000022914 -0.000013517 -0.000040054 0.000010490 -0.000030889 0.000021433 0.000035427 0.000004671 -0.000021910 -0.000008418 0.000063338 -0.000034997 -0.000008667 0.000024974 0.000020895 -0.000025744 0.000000574 -0.000159301 0.000131441 0.000146462 -0.000140722 0.000018320 0.000038680 0.000008807 0.000000201 -0.000027687 0.000091130 -0.000036529 -0.000009940 -0.000012101 0.000087751 -0.000044636 0.000031811 0.000005454 0.000059483 -0.000022041 0.000011942 -0.000000201 -0.000019922 0.000007479 0.000030333 0.000004137 -0.000002289 -0.000018835 0.000034714 -0.000018412 -0.000010495 -0.000031865 0.000004588 -0.000008553 0.000033530 -0.000018208 0.000037284 0.000007692 -0.000013477 -0.000008528 0.000008831 -0.000009207 -0.000010449 -0.000021861 0.000002749 -0.000039064 -0.000018194 -0.000029666 0.000045949 -0.000006197 -0.000016697 -0.000012483 0.000006052 -0.000016059 0.000008504 -0.000010360 -0.000012144 -0.000010079 -0.000000946 0.000003524 0.000003375 0.000026401 0.000021871 0.000020133 -0.000007749 0.000005612 -0.000033109 0.000043463 0.000004023 -0.000004986 -0.000019758 0.000008581 0.000017748 -0.000028264 0.000034341 0.000023800 0.000005771 -0.000041823 -0.000028299 -0.000008793 0.000025909 -0.000003433 -0.000020086 -0.000012767 0.000001364 184.14919999999995 AuxInfo=1/0/N:9,8,14,7,15,6,13,5,11,4,12,3,2,10,1/CRV:5.3,9.3,14.3,15.1/rA:37O1CCCCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7s8;s1s2;s3;s10;s12;s13;s11s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000276376 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:9,8,14,7,15,6,13,5,11,4,12,3,2,10,1/CRV:5.3,9.3,14.3,15.1/rA:37O1CCCCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7s8;s1s2;s3;s10;s12;s13;s11s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4846.inp" -scrdir="/scratch/" chk=000276376-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 000276376 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000253 0.000057 0.008007 0.002792 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.272012e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.7733340250 194 448 194 57 57 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:9,8,14,7,15,6,13,5,11,4,12,3,2,10,1/CRV:5.3,9.3,14.3,15.1/rA:37O1CCCCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7s8;s1s2;s3;s10;s12;s13;s11s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.447109 0.000000 3.542517 1.574547 0.000000 3.435754 1.568583 2.640992 0.000000 4.869011 2.654089 1.559736 3.283286 0.000000 4.394462 2.627317 3.641162 1.553060 3.719306 0.000000 5.763508 3.328325 2.655319 3.198364 1.555804 3.309594 0.000000 5.148326 3.119365 3.640240 2.640221 3.106104 1.546340 2.649290 0.000000 6.087720 3.743231 3.650093 3.279420 2.634305 2.637965 1.556685 1.547209 0.000000 1.261650 1.539053 2.542711 2.527803 3.969773 3.778324 4.758669 4.556247 5.263207 0.000000 3.490529 2.519311 1.523643 3.943450 2.508220 4.928320 3.942836 4.835764 4.937237 2.841508 0.000000 2.426250 2.644698 3.131756 3.188160 4.647124 4.683080 5.286140 5.599381 6.044984 1.537060 3.430190 0.000000 3.154478 3.698964 3.673562 4.571648 5.197763 6.056551 6.092715 6.769966 7.074831 2.585730 3.373523 1.557182 0.000000 3.984174 3.837530 3.161424 4.891925 4.484386 6.311756 5.527674 6.702406 6.731610 3.252479 2.569521 2.611697 1.557707 0.000000 3.688817 3.408950 2.575454 4.780422 3.729989 5.977441 5.067436 6.084385 6.177175 3.137460 1.360431 3.237890 2.573352 1.520570 0.000000 2.498552 1.107678 2.196398 2.201975 2.872606 2.639255 3.658931 2.831006 3.751392 2.123919 2.796130 3.528101 4.472197 4.581377 3.843777 0.000000 3.999725 2.176389 1.110955 2.800730 2.166602 4.034627 2.825304 4.249395 4.040841 2.819764 2.158568 2.833119 3.328526 2.773528 2.729954 3.088156 0.000000 3.242424 2.201043 3.461434 1.109279 4.331643 2.155975 4.269277 3.540516 4.306831 2.483389 4.596321 2.922659 4.453694 5.111623 5.216867 2.822282 3.479627 0.000000 4.229000 2.197985 2.649073 1.104954 3.148300 2.198739 2.756496 3.042593 3.152879 3.126721 4.099375 3.349628 4.632574 4.779678 4.860707 3.036581 2.419586 1.763736 0.000000 5.577365 3.553039 2.145947 4.285471 1.108008 4.813435 2.180567 4.149753 3.457802 4.674945 2.597626 5.168276 5.430616 4.423780 3.634053 3.814534 2.499400 5.291848 4.016370 0.000000 4.901662 2.891761 2.190196 3.654050 1.109269 3.759819 2.197962 2.851524 2.678334 4.239439 2.773940 5.207000 5.771184 5.126412 4.117140 2.667124 3.085518 4.701241 3.805463 1.765637 0.000000 4.143912 2.967218 4.256684 2.169934 4.491163 1.109067 4.307966 2.159328 3.550959 3.841353 5.342657 4.919549 6.315699 6.746009 6.350416 2.694084 4.770334 2.379382 3.078156 5.598090 4.345532 0.000000 5.282465 3.555912 4.461516 2.173910 4.454328 1.109734 3.694157 2.180161 2.903349 4.604414 5.850747 5.277054 6.718653 7.021815 6.847509 3.721432 4.650818 2.512872 2.437922 5.498784 4.620129 1.775225 0.000000 5.647988 3.254878 2.697087 2.822127 2.188214 3.249309 1.106350 3.097160 2.200826 4.518608 4.129673 4.768123 5.653786 5.215538 5.064461 3.874646 2.463954 3.764170 2.051013 2.761246 3.055148 4.319143 3.444235 0.000000 6.782245 4.372929 3.471359 4.280451 2.180777 4.343987 1.108049 3.537864 2.158718 5.759445 4.576677 6.183072 6.848147 6.097341 5.637609 4.689838 3.521752 5.329724 3.726846 2.291203 2.775826 5.352540 4.612171 1.758900 0.000000 4.656321 2.809498 3.282543 2.913157 2.791417 2.178145 2.907007 1.108078 2.180422 4.215905 4.205573 5.442195 6.463484 6.327187 5.502853 2.204746 4.128467 3.826528 3.487449 3.807257 2.214194 2.476654 3.091119 3.535023 3.791374 0.000000 5.939885 4.124414 4.730800 3.554588 4.115717 2.158915 3.561882 1.109239 2.161418 5.485251 5.860225 6.585706 7.802520 7.787552 7.128339 3.693592 5.358307 4.302563 3.999534 5.109080 3.717070 2.420770 2.485813 4.046980 4.296576 1.762812 0.000000 6.787665 4.456692 4.453371 3.636421 3.554568 2.893074 2.182899 2.180990 1.109714 5.906751 5.845279 6.533787 7.658968 7.394913 7.012979 4.594552 4.636671 4.530583 3.327790 4.307461 3.756697 3.856490 2.717407 2.417981 2.555493 3.093638 2.497758 0.000000 6.811768 4.536584 4.295909 4.290091 3.015217 3.545292 2.171581 2.153872 1.109638 6.075536 5.386422 6.952715 7.881401 7.408135 6.686112 4.360126 4.804421 5.331813 4.230109 3.641908 2.770035 4.305951 3.849789 3.068080 2.352850 2.485385 2.403687 1.772775 0.000000 3.869005 3.029073 2.227883 4.498369 2.690336 5.207367 4.231459 4.858763 5.035305 3.494946 1.101450 4.358905 4.314553 3.543060 2.118019 2.895135 3.098117 5.222144 4.793522 2.738308 2.520489 5.520034 6.209857 4.670264 4.805935 4.037102 5.778443 6.052227 5.283555 0.000000 2.632661 3.388150 4.150767 3.635719 5.630982 5.044220 6.147898 6.168090 6.755741 2.136272 4.479338 1.107113 2.169816 3.534681 4.245741 4.171989 3.865622 3.028556 3.886629 6.224653 6.143268 5.123951 5.528597 5.564474 7.086838 6.084134 7.069492 7.152496 7.713392 5.346063 0.000000 3.319118 2.700938 2.941604 2.862185 4.307411 4.414050 4.690055 5.325758 5.545330 2.192761 3.610937 1.106261 2.193396 2.811936 3.567335 3.759942 2.318577 2.710990 2.667808 4.806725 5.048121 4.872300 4.850273 4.003918 5.524091 5.347908 6.343849 5.908652 6.510393 4.624806 1.790085 0.000000 4.065370 4.622430 4.582835 5.270357 6.068195 6.801237 6.826421 7.620186 7.856443 3.507936 4.386053 2.173277 1.107791 2.181723 3.500569 5.472728 4.043043 5.023239 5.198872 6.251140 6.736610 7.090906 7.343562 6.255418 7.532038 7.411986 8.653977 8.340329 8.715491 5.364326 2.409313 2.555739 0.000000 2.858402 4.070512 4.218420 5.108455 5.746035 6.495141 6.783332 7.189008 7.659952 2.756692 3.640229 2.179081 1.106332 2.197926 2.769852 4.623702 4.122168 4.937142 5.369151 6.003272 6.146061 6.588041 7.249326 6.462072 7.582256 6.753933 8.170897 8.324468 8.411322 4.385786 2.526711 3.094737 1.782557 0.000000 4.539788 3.833014 2.956630 4.629178 4.124614 6.059816 4.941454 6.433707 6.255503 3.561441 2.819755 2.784873 2.178395 1.108937 2.175732 4.723789 2.227864 4.928616 4.275564 4.010880 4.956939 6.653593 6.648292 4.500408 5.420700 6.211060 7.540263 6.812500 6.971210 3.880018 3.747943 2.528807 2.550680 3.097271 0.000000 4.865235 4.931817 4.188978 5.993328 5.406889 7.417530 6.478231 7.777446 7.748353 4.272081 3.413402 3.534369 2.176336 1.106356 2.153828 5.629165 3.780959 6.179367 5.844512 5.187034 6.037245 7.844878 8.118814 6.174162 6.948186 7.372263 8.864041 8.413097 8.381146 4.259112 4.314782 3.759306 2.412055 2.580597 1.776031 0.000000 4.178821 4.295990 3.542194 5.752802 4.544315 6.875077 5.979011 6.900451 7.044366 3.914335 2.110847 4.091243 3.197968 2.233078 1.099524 4.540928 3.809621 6.164256 5.915738 4.342951 4.758086 7.156893 7.801247 6.078693 6.494633 6.202255 7.898954 7.942075 7.452771 2.396131 4.999001 4.564970 4.058715 3.065349 3.063147 2.403677 0.000000 C14H22O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:9,8,14,7,15,6,13,5,11,4,12,3,2,10,1/CRV:5.3,9.3,14.3,15.1/rA:37O1CCCCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7s8;s1s2;s3;s10;s12;s13;s11s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0046385 0.4198796 0.3457791 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8560 LenP2D= 28813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.52D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.671991581482 -620.797908635848 -0.125917054366 -620.935783072168 -0.137874436321 -619.966647435489 0.969135636679 -620.904573447163 -0.937926011673 -621.025796396244 -0.121222949082 -621.026116600525 -0.000320204281 -621.026251201416 -0.000134600891 -621.026260760139 -0.000009558722 -621.026487542378 -0.000226782239 -621.026488115184 -0.000000572806 -621.026488173969 -0.000000058785 -621.026488800950 -0.000000626981 -621.026488840867 -0.000000039917 -621.026488845057 -0.000000004190 -621.026488845504 -0.000000000447 -621.026488845507 -0.000000000003 -621.026488845481 0.000000000026 -621.026488845 18 6.176390684131e+02 -3.558411476039e+03 1.261972584755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 402653184 MDV= 223620927 LenX= 223620927 LenY= 223582850 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616112. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 1.93D+02 8.16D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 4.52D+01 2.74D+00. 111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 6.01D-02 2.45D-02. 111 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 1.16D-05 2.75D-04. 49 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 8.69D-10 2.88D-06. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 4.13D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 496 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.335 2.156 136.273 2.782 -0.831 122.475 272.064 -0.036 219.495 3.264 8.679 234.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2502.100S 2018-03-26T10:09:38.000+02:00 -18.74280 -9.97704 -9.90948 -9.90422 -9.90217 -9.90000 -9.89899 -9.89777 -9.89708 -9.89453 -9.89273 -9.89260 -9.89097 -9.89038 -9.88875 -0.93819 -0.76070 -0.73125 -0.70831 -0.70246 -0.68100 -0.63217 -0.61902 -0.60122 -0.55642 -0.53017 -0.52522 -0.49290 -0.47126 -0.46283 -0.43268 -0.42320 -0.41576 -0.39956 -0.39513 -0.38590 -0.38100 -0.37054 -0.36741 -0.35466 -0.34230 -0.33726 -0.32987 -0.32312 -0.31338 -0.30934 -0.30004 -0.29578 -0.29290 -0.28760 -0.28252 -0.27946 -0.26756 -0.26045 -0.25625 -0.21059 -0.18556 -0.05477 -0.01962 0.06888 0.07656 0.08558 0.09459 0.09721 0.10391 0.11400 0.11833 0.12176 0.12624 0.13215 0.13684 0.14392 0.14859 0.15068 0.15434 0.15917 0.16479 0.17211 0.17531 0.18094 0.18419 0.18888 0.19422 0.19790 0.20329 0.21045 0.22194 0.22600 0.23911 0.24245 0.25274 0.25762 0.26685 0.27313 0.28581 0.29067 0.29561 0.30493 0.31261 0.31355 0.31828 0.32101 0.33304 0.33939 0.34608 0.34926 0.36213 0.37082 0.37936 0.39108 0.39996 0.40363 0.40570 0.41448 0.42446 0.43403 0.45079 0.45226 0.47230 0.47436 0.48107 0.48438 0.50050 0.50454 0.51248 0.51851 0.53959 0.54975 0.55484 0.57436 0.58128 0.59180 0.61481 0.65802 0.66543 0.67704 0.69969 0.72214 0.75299 0.76374 0.81731 0.84183 0.86801 0.88471 0.90461 0.91928 0.94140 0.95980 0.96366 0.98577 0.98951 1.01197 1.02014 1.03927 1.05742 1.06843 1.08747 1.09620 1.11106 1.12865 1.13992 1.14373 1.15260 1.16527 1.16894 1.17896 1.19838 1.23657 1.25181 1.26556 1.31467 1.34749 1.36983 1.37832 1.42539 1.46695 1.53892 1.55993 1.72816 22.39990 22.50292 22.52270 22.56286 22.56719 22.61019 22.64155 22.65362 22.67063 22.68005 22.69362 22.71480 22.71659 22.73569 41.56276 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.194104 -0.113649 -0.187465 -0.457352 -0.422648 -0.417977 -0.412412 -0.364932 -0.408996 0.116468 -0.176328 -0.474883 -0.391007 -0.475416 -0.194793 0.225868 0.206031 0.217605 0.204967 0.212240 0.195238 0.207615 0.194274 0.196855 0.207322 0.201387 0.192803 0.193783 0.200151 0.221216 0.230028 0.205851 0.208992 0.237199 0.199593 0.206433 0.210043 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 O C C C C C C C C C C C C C C -0.194104 0.112219 0.018566 -0.034780 -0.015170 -0.016088 -0.008235 0.029258 -0.015061 0.116468 0.044888 -0.039004 0.055184 -0.069389 0.015250 0.00000 4.79298531e-01 -6.43284581e-01 -9.88577178e-01 1.79335368e+02 2.15572919e+00 1.36272866e+02 2.78244417e+00 -8.31423506e-01 1.22474861e+02 -20.9873 -6.1526 -0.0008 -0.0007 0.0005 12.9804 60.7988 77.0627 110.2251 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.1027 76.8198 110.1923 126.9211 158.6796 176.2774 213.2362 219.8688 255.2367 269.0903 278.5407 297.7287 329.8262 372.0139 394.2853 421.0281 438.2436 460.2970 520.3276 534.4620 551.9727 596.5753 686.4379 720.3854 734.0139 741.6295 779.1045 797.8536 820.4625 836.2791 867.2279 874.4393 905.8070 933.2068 949.0320 964.4177 975.4709 981.5840 999.0543 1017.4787 1046.2369 1051.6615 1070.2341 1080.7733 1100.2871 1117.4383 1123.5631 1135.1774 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