Gaussian 09 GINC-KIMIK2022 CBGUSER 000221997 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,3,2,4,1/E:(2,3)(6,7)/rA:36NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s3;s4;s5;s8s9;s6;s7;s11s12;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5083.inp" -scrdir="/scratch/" chk=000221997.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221997 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 14 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 1 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 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 1.0078250 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 4 35 36 3 4 5 14 6 7 15 8 16 9 17 18 11 19 20 12 21 22 10 23 24 10 25 26 27 28 13 29 30 13 31 32 33 34 1.4907 1.016 1.0167 1.5503 1.5598 1.5413 1.1179 1.5439 1.5451 1.1165 1.5447 1.1244 1.5342 1.1079 1.1054 1.5349 1.1063 1.1066 1.5345 1.1067 1.1063 1.5333 1.1086 1.106 1.5337 1.1071 1.106 1.1071 1.1064 1.5347 1.106 1.1068 1.5348 1.1067 1.1058 1.1054 1.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 35 3 3 3 4 4 5 2 2 2 6 6 7 1 1 1 2 2 8 2 2 2 9 9 17 3 3 3 11 11 19 3 3 3 12 12 21 4 4 4 10 10 23 5 5 5 10 10 25 8 8 8 9 9 27 6 6 6 13 13 29 7 7 7 13 13 31 11 11 11 12 12 33 1 1 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 35 36 36 4 5 14 5 14 14 6 7 15 7 15 15 2 8 16 8 16 16 9 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 110.8914 110.6862 106.7172 112.7055 111.2467 107.8927 110.0018 106.7401 108.0213 111.5951 110.822 108.795 109.022 108.4206 108.0913 115.0662 109.3636 105.8618 110.0996 108.1678 107.9797 111.1206 110.0057 110.2718 109.5511 110.0856 105.6625 111.19 109.7868 110.5289 109.7443 109.4466 106.011 111.2383 110.1657 109.7881 109.7316 109.7629 106.0203 112.944 109.0035 108.974 109.6923 109.851 106.1439 111.4503 109.7527 109.8654 109.7403 109.9259 105.958 111.5836 109.8387 109.6802 109.9082 109.9476 105.7154 111.402 109.7613 109.8225 109.9262 109.7753 106.0106 111.2549 109.8576 109.8257 109.7712 109.9364 106.0625 111.0214 110.0424 109.7319 110.0559 109.7372 106.134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 D121 D122 D123 35 35 35 36 36 36 4 4 4 5 5 5 14 14 14 3 3 3 5 5 5 14 14 14 3 3 3 4 4 4 14 14 14 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 1 1 1 2 2 2 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 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 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 8 16 2 8 16 6 7 15 6 7 15 6 7 15 1 8 16 1 8 16 1 8 16 9 17 18 9 17 18 9 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 13 29 30 13 29 30 13 29 30 13 31 32 13 31 32 13 31 32 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 69.8928 -54.6141 -170.7179 -48.3515 -172.8584 71.0379 53.7234 175.4296 -65.8607 177.8148 -60.479 58.2307 -63.8694 57.8368 176.5465 56.9602 -178.9196 -61.1425 -67.8146 56.3056 174.0826 175.2308 -60.649 57.1281 176.0179 54.5231 -61.6288 -58.3725 -179.8673 63.9808 57.7795 -63.7153 -179.8672 -179.7109 58.6529 -57.9448 57.5479 -64.0884 179.3139 -59.9058 178.458 61.8602 179.0929 57.1822 -59.2145 -57.7033 -179.6141 63.9893 59.9585 -61.9523 -178.3489 73.0971 -49.0978 -164.5264 -54.2613 -176.4562 68.1152 -172.1546 65.6505 -49.7781 57.0598 -64.721 179.153 178.82 57.0393 -59.0868 -65.4013 172.818 56.6919 -56.8104 -178.7998 65.0303 64.8507 -57.1387 -173.3087 -179.2045 58.8061 -57.3638 56.9808 -64.7805 178.929 179.1433 57.382 -58.9084 -64.7265 173.5122 57.2218 52.9542 -69.1879 175.0364 174.7621 52.62 -63.1558 -68.9302 168.9278 53.152 -53.5958 68.5062 -175.5239 68.1921 -169.7059 -53.736 -175.6541 -53.552 62.4179 54.7025 176.7935 -66.7767 176.5965 -61.3125 55.1172 -67.1655 54.9255 171.3553 -54.7438 -176.8269 66.7324 67.0678 -55.0153 -171.4561 -176.6278 61.2891 -55.1516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 7750 NPrTT= 38017 LenC2= 7369 LenP2D= 24945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.08D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00319 0.00443 0.00477 0.00481 0.00495 0.00573 0.00605 0.01511 0.01790 0.01867 0.01958 0.02070 0.03421 0.03555 0.03635 0.03709 0.03790 0.04047 0.04300 0.04375 0.04387 0.04486 0.04714 0.04792 0.04801 0.04805 0.04824 0.04899 0.05429 0.05461 0.05545 0.05583 0.05641 0.05975 0.06169 0.06585 0.06902 0.07930 0.07984 0.08131 0.08147 0.08171 0.08217 0.08279 0.08324 0.08334 0.08391 0.08551 0.08944 0.09859 0.11907 0.12021 0.12168 0.13140 0.14506 0.14925 0.15806 0.16003 0.16394 0.17161 0.17986 0.20604 0.21540 0.23760 0.26393 0.26796 0.26993 0.27233 0.27695 0.27819 0.28584 0.28630 0.28726 0.28894 0.29044 0.30198 0.31208 0.31254 0.31822 0.31839 0.32731 0.32798 0.32886 0.32910 0.32920 0.32941 0.32945 0.32973 0.32982 0.32995 0.33028 0.33035 0.33040 0.33070 0.33084 0.33160 0.33420 0.34676 0.34991 0.44932 0.46085 RFO step: Lambda=-7.94065647D-08. 1 2 0.00101109 0.00000086 0.00000088 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D119 D120 D121 D122 D123 2.80436 1.93728 1.93717 2.95386 2.97741 2.93777 2.10709 2.93943 2.94053 2.10596 2.93008 2.09004 2.92513 2.08884 2.10131 2.92443 2.10024 2.09199 2.92359 2.08987 2.10066 2.92104 2.08904 2.09668 2.92058 2.09805 2.09350 2.09738 2.09236 2.91943 2.09343 2.09841 2.91933 2.09809 2.09364 2.09290 2.09779 1.99322 1.99213 1.94516 1.97142 1.96294 1.87257 1.91319 1.85882 1.87915 1.96195 1.95222 1.88184 1.90515 1.88115 1.87817 2.00834 1.91059 1.85325 1.92849 1.89028 1.86611 1.96443 1.92769 1.90292 1.90144 1.90999 1.85407 1.96928 1.89592 1.93306 1.90718 1.89818 1.85674 1.97231 1.92695 1.89329 1.90167 1.90436 1.86189 1.96420 1.88895 1.89663 1.93321 1.89850 1.88025 1.94924 1.90024 1.91966 1.90062 1.92866 1.86309 1.92844 1.91970 1.91982 1.91532 1.92703 1.85213 1.94896 1.91699 1.90478 1.92705 1.90163 1.86221 1.94655 1.90633 1.91618 1.90352 1.92712 1.86206 1.92586 1.92816 1.90697 1.92876 1.90719 1.86575 1.07581 -1.10799 -3.11666 -1.19051 2.90887 0.90020 0.90466 3.05526 -1.16631 3.08162 -1.05097 1.01066 -1.13842 1.01218 3.07380 0.99197 -3.11676 -1.07817 -1.21184 0.96262 3.00121 3.04314 -1.06559 0.97300 3.10931 0.97988 -1.05114 -0.96526 -3.09469 1.15748 1.05005 -1.07939 -3.11040 3.11086 0.99339 -1.03977 0.93413 -1.18335 3.06668 -1.10095 3.06476 1.03160 -3.11767 1.03077 -1.00363 -0.93526 -3.07001 1.17878 1.10171 -1.03304 -3.06744 1.24068 -0.90153 -2.93877 -0.98858 -3.13079 1.11516 -3.04209 1.09889 -0.93835 0.96873 -1.13062 3.11679 3.11295 1.01360 -1.02218 -1.14999 3.03385 0.99807 -0.97427 -3.11818 1.12917 1.13680 -1.00711 -3.04294 -3.12631 1.01297 -1.02286 0.97320 -1.13211 3.11499 3.12203 1.01672 -1.01936 -1.13455 3.04332 1.00724 0.97219 -1.14503 3.10419 3.08934 0.97212 -1.06185 -1.13047 3.03549 1.00153 -0.94547 1.17435 -3.07322 1.15366 -3.00971 -0.97410 -3.08840 -0.96858 1.06703 0.96600 3.10406 -1.13126 3.10417 -1.04096 1.00690 -1.13928 0.99878 3.04664 -0.96403 -3.10173 1.13310 1.14293 -0.99477 -3.04313 -3.09954 1.04594 -1.00242 0.00007 0.00004 0.00003 -0.00006 -0.00004 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 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0.00062 0.00051 0.00059 0.00060 0.00049 0.00057 0.00067 0.00056 0.00064 0.00086 0.00045 0.00061 0.00080 0.00039 0.00055 0.00085 0.00044 0.00061 0.00005 0.00021 0.00014 0.00006 0.00022 0.00015 -0.00002 0.00013 0.00006 -0.00046 -0.00045 -0.00039 -0.00029 -0.00029 -0.00022 -0.00037 -0.00036 -0.00030 0.00060 0.00068 0.00066 0.00034 0.00042 0.00040 0.00044 0.00052 0.00050 -0.00097 -0.00089 -0.00102 -0.00066 -0.00058 -0.00072 -0.00080 -0.00072 -0.00085 -0.00023 -0.00012 -0.00010 -0.00041 -0.00029 -0.00028 -0.00035 -0.00024 -0.00023 0.00005 -0.00001 -0.00003 -0.00005 -0.00010 -0.00012 -0.00003 -0.00008 -0.00010 -0.00008 -0.00003 -0.00002 -0.00013 -0.00009 -0.00007 -0.00015 -0.00010 -0.00009 0.00041 0.00053 0.00042 0.00022 0.00034 0.00023 0.00045 0.00057 0.00045 0.00002 -0.00010 0.00000 -0.00010 -0.00022 -0.00012 -0.00004 -0.00016 -0.00006 0.00014 0.00013 0.00022 0.00014 0.00012 0.00021 0.00023 0.00021 0.00030 -0.00016 -0.00016 -0.00023 -0.00023 -0.00024 -0.00031 -0.00014 -0.00015 -0.00022 0.00047 0.00021 0.00019 -0.00017 -0.00002 0.00002 0.00003 0.00011 -0.00009 0.00009 -0.00013 -0.00005 -0.00007 0.00003 0.00006 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00007 -0.00002 0.00002 -0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00005 0.00002 0.00000 0.00001 0.00001 -0.00074 -0.00095 -0.00068 -0.00015 0.00007 0.00010 0.00009 -0.00002 -0.00010 -0.00030 0.00018 0.00009 0.00006 0.00003 -0.00005 -0.00020 -0.00017 0.00001 -0.00001 0.00017 0.00024 0.00002 -0.00023 0.00017 -0.00006 0.00013 -0.00004 0.00003 -0.00017 -0.00002 0.00008 -0.00002 0.00011 -0.00010 0.00004 0.00008 -0.00013 0.00012 0.00000 -0.00021 -0.00011 -0.00001 0.00003 0.00024 0.00007 0.00017 -0.00009 -0.00003 -0.00005 -0.00001 0.00000 -0.00004 -0.00025 0.00016 0.00006 -0.00004 0.00011 0.00000 -0.00001 -0.00006 -0.00003 0.00006 0.00003 0.00014 -0.00016 -0.00001 0.00003 -0.00005 0.00004 0.00002 0.00000 0.00001 -0.00006 0.00001 0.00002 -0.00353 -0.00323 -0.00343 -0.00092 -0.00062 -0.00083 0.00114 0.00113 0.00122 0.00120 0.00119 0.00128 0.00119 0.00117 0.00127 0.00051 0.00012 0.00050 0.00045 0.00007 0.00045 0.00054 0.00015 0.00053 0.00055 0.00078 0.00086 0.00048 0.00071 0.00079 0.00045 0.00068 0.00076 0.00007 0.00007 0.00006 0.00001 0.00001 0.00000 0.00003 0.00003 0.00001 0.00027 0.00048 0.00041 0.00005 0.00026 0.00019 0.00009 0.00030 0.00022 -0.00081 -0.00063 -0.00065 -0.00043 -0.00025 -0.00026 -0.00076 -0.00058 -0.00060 -0.00049 -0.00047 -0.00040 -0.00081 -0.00079 -0.00072 -0.00082 -0.00080 -0.00073 0.00011 0.00015 0.00015 -0.00003 0.00001 0.00001 0.00013 0.00017 0.00017 -0.00005 -0.00007 -0.00002 -0.00016 -0.00018 -0.00013 -0.00016 -0.00018 -0.00013 0.00037 0.00048 0.00039 0.00010 0.00021 0.00013 0.00035 0.00047 0.00038 -0.00001 -0.00030 -0.00015 -0.00005 -0.00034 -0.00020 -0.00008 -0.00038 -0.00023 -0.00016 -0.00022 -0.00019 -0.00019 -0.00025 -0.00022 -0.00013 -0.00019 -0.00016 0.00006 0.00009 0.00009 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00004 2.80483 1.93749 1.93736 2.95368 2.97739 2.93779 2.10712 2.93954 2.94044 2.10605 2.92995 2.09000 2.92505 2.08888 2.10138 2.92442 2.10024 2.09197 2.92362 2.08986 2.10071 2.92096 2.08902 2.09670 2.92053 2.09808 2.09350 2.09739 2.09235 2.91940 2.09343 2.09842 2.91928 2.09811 2.09364 2.09291 2.09780 1.99248 1.99118 1.94448 1.97127 1.96301 1.87267 1.91328 1.85880 1.87905 1.96165 1.95241 1.88194 1.90521 1.88118 1.87812 2.00814 1.91042 1.85326 1.92848 1.89045 1.86635 1.96445 1.92746 1.90309 1.90138 1.91012 1.85403 1.96930 1.89575 1.93304 1.90726 1.89816 1.85684 1.97221 1.92699 1.89337 1.90155 1.90448 1.86189 1.96399 1.88884 1.89661 1.93323 1.89874 1.88033 1.94941 1.90015 1.91962 1.90056 1.92865 1.86309 1.92840 1.91945 1.91998 1.91538 1.92699 1.85225 1.94896 1.91698 1.90472 1.92702 1.90169 1.86224 1.94669 1.90617 1.91617 1.90355 1.92707 1.86210 1.92589 1.92816 1.90697 1.92870 1.90720 1.86577 1.07228 -1.11122 -3.12010 -1.19144 2.90825 0.89937 0.90580 3.05638 -1.16509 3.08282 -1.04978 1.01194 -1.13723 1.01335 3.07507 0.99248 -3.11664 -1.07767 -1.21138 0.96269 3.00166 3.04367 -1.06544 0.97353 3.10986 0.98066 -1.05028 -0.96478 -3.09398 1.15827 1.05050 -1.07871 -3.10964 3.11094 0.99346 -1.03971 0.93414 -1.18334 3.06667 -1.10092 3.06479 1.03162 -3.11740 1.03125 -1.00322 -0.93521 -3.06975 1.17897 1.10180 -1.03274 -3.06721 1.23986 -0.90216 -2.93942 -0.98901 -3.13103 1.11489 -3.04285 1.09832 -0.93894 0.96824 -1.13109 3.11639 3.11214 1.01281 -1.02289 -1.15080 3.03305 0.99734 -0.97416 -3.11803 1.12932 1.13677 -1.00710 -3.04293 -3.12618 1.01314 -1.02270 0.97316 -1.13217 3.11498 3.12187 1.01654 -1.01949 -1.13471 3.04314 1.00711 0.97256 -1.14455 3.10458 3.08943 0.97233 -1.06172 -1.13012 3.03596 1.00191 -0.94547 1.17404 -3.07338 1.15361 -3.01006 -0.97429 -3.08848 -0.96896 1.06680 0.96585 3.10384 -1.13145 3.10398 -1.04121 1.00668 -1.13941 0.99858 3.04648 -0.96396 -3.10164 1.13320 1.14290 -0.99478 -3.04313 -3.09954 1.04597 -1.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000011 0.006728 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.327126e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 4 35 36 3 4 5 14 6 7 15 8 16 9 17 18 11 19 20 12 21 22 10 23 24 10 25 26 27 28 13 29 30 13 31 32 33 34 1.484 1.0252 1.0251 1.5631 1.5756 1.5546 1.115 1.5555 1.5561 1.1144 1.5505 1.106 1.5479 1.1054 1.112 1.5475 1.1114 1.107 1.5471 1.1059 1.1116 1.5457 1.1055 1.1095 1.5455 1.1102 1.1078 1.1099 1.1072 1.5449 1.1078 1.1104 1.5448 1.1103 1.1079 1.1075 1.1101 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 35 3 3 3 4 4 5 2 2 2 6 6 7 1 1 1 2 2 8 2 2 2 9 9 17 3 3 3 11 11 19 3 3 3 12 12 21 4 4 4 10 10 23 5 5 5 10 10 25 8 8 8 9 9 27 6 6 6 13 13 29 7 7 7 13 13 31 11 11 11 12 12 33 1 1 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 35 36 36 4 5 14 5 14 14 6 7 15 7 15 15 2 8 16 8 16 16 9 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 114.203 114.1407 111.4494 112.9543 112.4683 107.2902 109.6177 106.5024 107.6674 112.4114 111.8543 107.8216 109.1572 107.7817 107.6113 115.0693 109.4687 106.1833 110.4942 108.3053 106.9202 112.5535 110.4485 109.0292 108.9445 109.4342 106.2306 112.8312 108.6282 110.7563 109.2736 108.7576 106.3831 113.0053 110.4064 108.4776 108.9579 109.1118 106.6782 112.5401 108.2287 108.6686 110.7645 108.776 107.7305 111.683 108.8756 109.9882 108.8973 110.5041 106.7472 110.4917 109.9907 109.9978 109.7396 110.4109 106.1194 111.6669 109.8353 109.1357 110.4116 108.9553 106.6969 111.5292 109.2248 109.7892 109.0636 110.4157 106.6881 110.3439 110.4753 109.261 110.5098 109.2739 106.8999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 D120 D121 D122 35 35 35 36 36 36 4 4 4 5 5 5 14 14 14 3 3 3 5 5 5 14 14 14 3 3 3 4 4 4 14 14 14 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 1 1 1 2 2 2 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 1 1 1 1 1 1 2 2 2 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 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 8 16 2 8 16 6 7 15 6 7 15 6 7 15 1 8 16 1 8 16 1 8 16 9 17 18 9 17 18 9 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 13 29 30 13 29 30 13 29 30 13 31 32 13 31 32 13 31 32 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 61.6394 -63.4832 -178.5716 -68.2114 166.6659 51.5775 51.8329 175.0532 -66.8245 176.5638 -60.2159 57.9063 -65.2267 57.9936 176.1159 56.8356 -178.5773 -61.7747 -69.4331 55.1541 171.9566 174.3589 -61.0539 55.7487 178.1503 56.1428 -60.2258 -55.3052 -177.3128 66.3187 60.1633 -61.8442 -178.2128 178.2393 56.9169 -59.5745 53.5215 -67.8008 175.7078 -63.0798 175.5979 59.1064 -178.6292 59.0587 -57.5037 -53.5864 -175.8985 67.5391 63.1233 -59.1888 -175.7512 71.0857 -51.6536 -168.3788 -56.6417 -179.381 63.8938 -174.2988 62.9619 -53.7633 55.5041 -64.7798 178.5787 178.359 58.0751 -58.5664 -65.8894 173.8267 57.1852 -55.8216 -178.6586 64.6969 65.134 -57.7031 -174.3476 -179.1242 58.0388 -58.6058 55.7604 -64.8649 178.4761 178.8791 58.2538 -58.4052 -65.0051 174.3696 57.7105 55.7024 -65.6052 177.8569 177.0059 55.6983 -60.8396 -64.7713 173.921 57.3832 -54.1712 67.2851 -176.0828 66.0998 -172.4438 -55.8117 -176.952 -55.4957 61.1365 55.3479 177.8495 -64.8164 177.8557 -59.6427 57.6914 -65.276 57.2256 174.5598 -55.2346 -177.716 64.9219 65.485 -56.9964 -174.3584 -177.5908 59.9278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,3,2,4,1/E:(2,3)(6,7)/rA:36NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s3;s4;s5;s8s9;s6;s7;s11s12;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.573990 0.000000 3.089614 1.550289 0.000000 1.490684 1.559828 2.589067 0.000000 3.136033 1.541303 2.551631 2.540348 0.000000 3.547358 2.559086 1.543917 3.014729 3.925881 0.000000 4.551693 2.548234 1.545061 3.949381 3.028198 2.515129 0.000000 2.476952 2.544663 3.940732 1.544726 2.953677 4.441166 5.090212 0.000000 3.726413 2.536409 3.913487 2.983461 1.534166 5.095267 4.405613 2.536376 0.000000 3.125532 2.982866 4.443874 2.565871 2.535112 5.355018 5.343341 1.533267 1.533694 0.000000 4.679429 3.921376 2.540260 4.445992 5.091512 1.534941 2.951343 5.927829 6.416676 6.770494 0.000000 5.483602 3.914475 2.541580 5.129537 4.431824 2.954123 1.534504 6.431070 5.880368 6.760646 2.529996 0.000000 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4.766521 3.539218 6.120008 5.146472 3.979799 2.186685 7.330506 6.559373 7.586784 3.503535 1.107908 2.192729 4.866576 3.836050 6.263800 4.536694 5.370217 4.220806 5.027541 2.498670 2.499325 8.238307 7.399047 6.629080 7.038446 7.862809 8.555011 4.355680 3.823304 1.779492 0.000000 6.694751 5.534385 4.042181 6.432055 6.440857 3.520744 3.519042 7.867391 7.885579 8.530923 2.193246 2.193634 1.107515 5.694603 4.240338 6.202220 6.207953 6.568304 3.850212 4.344837 4.345591 3.845002 8.548974 7.975903 8.015926 8.581378 8.743862 9.556182 2.538076 2.501526 2.502145 2.540488 0.000000 6.287261 4.655020 3.436453 5.647214 5.700790 2.836651 2.834847 6.920884 6.980715 7.665408 2.179565 2.179681 1.110104 4.498466 4.087532 5.337797 5.453731 6.116653 2.667057 3.831418 3.830972 2.660483 7.673025 6.814342 6.899191 7.769731 8.085326 8.599933 2.508261 3.090870 3.091673 2.506882 1.781496 0.000000 1.025166 2.873657 3.476428 2.121474 2.918420 4.246725 4.794813 2.766303 3.412135 2.848570 5.362752 5.807781 6.296912 3.872880 3.009110 2.980551 3.925697 2.345564 4.917740 3.816829 4.800422 5.419162 2.995187 3.807094 4.325133 3.976567 2.278232 3.838219 6.085079 5.123114 5.606659 6.749305 7.152767 6.832171 0.000000 1.025106 2.920617 2.907639 2.120716 3.682629 3.105224 4.412277 3.395586 4.533605 4.090015 4.058154 5.129471 5.249246 3.857684 2.434050 2.378882 4.555762 3.312796 3.917951 2.431781 4.774397 5.060871 3.543828 4.231018 5.232728 5.296498 3.807389 5.098555 4.629456 3.769106 4.943781 6.191054 6.027319 5.830874 1.694224 0.000000 1.6170027 0.4345896 0.3752542 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 7750 NPrTT= 38017 LenC2= 7351 LenP2D= 24835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.19D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -524.727992855625 -524.819921303799 -0.091928448174 -525.086282255122 -0.266360951322 -525.087110928699 -0.000828673577 -525.088126174209 -0.001015245510 -525.088195316582 -0.000069142373 -525.088197537874 -0.000002221292 -525.088510478421 -0.000312940547 -525.088511155535 -0.000000677114 -525.088511134667 0.000000020867 -525.088511185925 -0.000000051258 -525.088511186780 -0.000000000854 -525.088511186843 -0.000000000064 -525.088511186843 0.000000000000 -525.088511187 14 5.224491757980e+02 -2.974604316498e+03 1.048847308613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 939524096 MDV= 818096759 LenX= 818096759 LenY= 818065342 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.67089707e-01 -6.07219848e-01 -4.52764148e-03 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 7 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 1 -0.000550819 -0.001817356 0.006969532 0.001551480 -0.000586853 -0.001764869 -0.003738081 -0.000909981 0.007409656 0.000797803 0.012297762 0.009092220 0.001529337 -0.007214795 0.004200770 -0.000970091 0.005466598 -0.004613429 -0.000446930 -0.003116950 -0.006935977 -0.001759302 0.009443342 0.002870638 -0.004006899 -0.007035855 -0.003382826 -0.006595238 -0.001080836 0.000154358 0.003683151 0.006276212 0.003598696 0.004358422 -0.006647669 0.000711068 0.007040614 0.000655882 -0.001440160 0.000589742 0.000443473 -0.002324782 0.000563513 -0.000988779 0.001335289 -0.006422969 -0.007410643 -0.005160243 -0.002767196 0.001003870 0.000225544 -0.000507326 0.002314515 -0.003091178 -0.000295051 -0.002058958 0.002172346 0.001356845 0.000486853 -0.000405939 0.002393310 0.000237443 -0.000426978 -0.000280715 0.001320365 0.003054239 0.001961792 0.000025935 -0.000247677 0.001127455 -0.002263232 0.001264256 0.001139154 0.000889838 0.001977289 -0.001119684 -0.001263817 -0.000743923 0.000109960 -0.000355710 -0.002091732 -0.000986676 0.000430680 0.000008391 0.000975778 0.001243790 0.000641307 -0.000715704 -0.000733624 -0.002208643 -0.000846224 0.001416752 -0.001697256 0.001150226 -0.001459291 0.000157062 0.001755838 0.000198304 -0.000548753 -0.001330281 -0.000443201 0.001885759 -0.010628070 -0.004966150 -0.007433885 0.011882836 0.006202085 -0.003210170 0.012297762 0.003811722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -525.092677418357 -525.092683825384 -0.000006407028 -525.092683821585 0.000000003800 -525.092683856376 -0.000000034792 -525.092683857863 -0.000000001487 -525.092683857984 -0.000000000121 -525.092683858020 -0.000000000036 -525.092683858 7 5.221159929839e+02 -2.959710709720e+03 1.041687674497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 939524096 MDV= 818096759 LenX= 818096759 LenY= 818065342 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= 15576 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 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 -13.960785 -9.912967 -9.890713 -9.886615 -9.884452 -9.883591 -9.883508 -9.883130 -9.883083 -9.882459 -9.881888 -9.881520 -9.877067 -0.796011 -0.746060 -0.722170 -0.681855 -0.659999 -0.647399 -0.626924 -0.551286 -0.546043 -0.523758 -0.508601 -0.484903 -0.476528 -0.444445 -0.414680 -0.408724 -0.390608 -0.387262 -0.378307 -0.374573 -0.365424 -0.354464 -0.341959 -0.327026 -0.318584 -0.315642 -0.313666 -0.300900 -0.294886 -0.289464 -0.278355 -0.270962 -0.264956 -0.260844 -0.259733 -0.240796 -0.236314 -0.164857 0.056396 0.084556 0.091400 0.100589 0.104811 0.111628 0.115004 0.118260 0.120317 0.132872 0.133833 0.139863 0.149358 0.158011 0.161627 0.165383 0.172331 0.176813 0.185449 0.190432 0.195349 0.200056 0.201342 0.206261 0.210673 0.213747 0.219308 0.219904 0.227154 0.228260 0.233347 0.236434 0.245374 0.252003 0.260088 0.265951 0.286902 0.295784 0.300796 0.308996 0.313773 0.329142 0.332607 0.343602 0.358359 0.364613 0.380228 0.384541 0.392091 0.399274 0.408371 0.414385 0.423214 0.428647 0.442384 0.456817 0.466423 0.482918 0.484743 0.491969 0.500248 0.514683 0.521796 0.537483 0.555199 0.556676 0.591215 0.613230 0.634480 0.663155 0.719035 0.721044 0.753653 0.772510 0.790860 0.820073 0.852615 0.861857 0.891658 0.935881 0.962009 0.964492 0.968294 0.983330 0.991792 1.003893 1.032817 1.051421 1.078140 1.098012 1.106201 1.109245 1.115278 1.133001 1.142372 1.145981 1.163784 1.174519 1.188565 1.196835 1.206450 1.212231 1.244407 1.256411 1.308021 1.324501 1.403650 1.409490 1.442650 1.499410 1.517749 1.663110 22.455787 22.534240 22.600604 22.613606 22.625466 22.647021 22.676943 22.686936 22.700515 22.709992 22.714735 22.732813 31.512917 22.049157 15.959968 15.958686 15.958096 15.958275 15.958378 15.958339 15.958207 15.957582 15.958334 15.957427 15.957537 15.957226 1.637356 1.343528 1.415298 1.379595 1.391327 1.446002 1.477188 1.410539 1.311481 1.420397 1.378527 1.065397 1.238332 1.060954 1.028058 0.983128 1.087787 1.005207 0.983402 1.113351 1.036484 1.189056 1.214349 1.125624 1.212996 1.187957 1.250181 1.350327 1.168471 1.131280 1.148410 1.170055 1.144657 1.247460 1.247586 1.433255 1.410156 1.665628 1.161052 1.072437 1.027285 1.088120 0.962471 1.087766 1.164372 1.069493 1.120634 0.924891 1.161998 1.083189 1.256197 1.157339 1.253769 1.142976 1.173754 1.355911 1.253662 1.319965 1.337148 1.409957 1.338263 1.355598 1.386433 1.451618 1.374007 1.185752 1.296638 1.350172 1.335651 1.019957 1.330322 1.405313 1.440237 1.561003 1.417257 1.266038 1.507461 1.506131 1.640423 1.606075 1.614177 1.225707 1.490769 1.633899 1.559067 1.597552 2.042664 1.629930 2.122719 1.731323 1.863487 1.832533 1.855368 2.742600 2.364432 2.509444 2.296240 2.521427 2.366573 2.423163 2.211570 2.250345 2.217006 2.211970 2.075483 1.990887 1.796471 1.841526 1.711846 1.576361 1.962562 2.102051 2.301777 2.095823 2.420332 2.721282 2.831434 3.008663 3.071035 3.086562 3.027483 3.041662 2.966759 3.105783 2.892297 3.119847 2.969493 3.023421 2.619981 2.819015 2.644563 2.853963 2.641174 2.667567 2.715114 2.710420 2.791197 2.722173 2.726630 2.778446 2.716716 2.727422 2.789748 2.665016 2.876641 2.854090 2.902925 2.978095 3.397010 3.184542 57.422151 57.420633 57.414567 57.411988 57.413101 57.404372 57.362192 57.365947 57.394660 57.392306 57.391076 57.383898 80.072495 5.221159929839D+02 PT1633.300S Fri Dec 1 07:45:50 2017 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 N 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 H -0.539448 -0.030829 0.003920 -0.197057 -0.480910 -0.484863 -0.476297 -0.452510 -0.415474 -0.415821 -0.419014 -0.418609 -0.390991 0.190250 0.185163 0.226470 0.210101 0.190045 0.201953 0.222059 0.202654 0.198955 0.219099 0.195750 0.197682 0.198808 0.192934 0.206866 0.198588 0.193711 0.195348 0.197224 0.199834 0.193507 0.248353 0.252549 0.00000 -9.88359 -9.88351 -9.88313 -9.88308 -9.88246 -9.88189 -9.88152 -9.87707 -0.79601 -0.74606 -0.72217 -0.68186 -0.66000 -0.64740 -0.62692 -0.55129 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 1 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 1.15931 0.83113 0.83183 0.77556 1.04665 1.11268 0.91531 0.31423 0.42035 0.16894 1.17437 0.81399 0.71849 0.61161 0.85647 0.85830 0.88525 0.02673 -0.02275 0.09281 1.17435 0.81404 0.71850 0.59277 0.85968 0.85477 0.88963 0.02447 -0.01056 0.10716 1.17440 0.81408 0.72497 0.60984 0.89165 0.88207 0.79696 0.07874 0.16237 0.05439 1.17429 0.81418 0.72031 0.63939 0.87121 0.89622 0.88985 0.08819 0.20349 0.18464 1.17429 0.81418 0.72046 0.64411 0.86928 0.89235 0.89416 0.07603 0.18822 0.20380 1.17430 0.81418 0.72121 0.64281 0.86555 0.88382 0.90530 0.07407 0.16829 0.21654 1.17430 0.81417 0.72286 0.64282 0.86344 0.90194 0.89155 0.09674 0.13961 0.17079 1.17430 0.81423 0.72202 0.62866 0.86251 0.88177 0.90755 0.08756 0.13016 0.19972 1.17430 0.81427 0.72289 0.62130 0.89473 0.85872 0.90113 0.16007 0.07374 0.19161 1.17430 0.81423 0.72171 0.63408 0.86171 0.88404 0.90646 0.08611 0.13052 0.19557 1.17430 0.81423 0.72197 0.63181 0.86565 0.89050 0.89613 0.09552 0.13147 0.18568 1.17431 0.81428 0.72389 0.62107 0.89556 0.85719 0.89951 0.15053 0.06269 0.18169 0.51403 0.30401 0.51491 0.28839 0.52241 0.24587 0.51749 0.27055 0.51347 0.30306 0.51298 0.29024 0.51901 0.27016 0.51773 0.27737 0.51284 0.29612 0.51269 0.27183 0.51377 0.30236 0.51357 0.29409 0.51529 0.28825 0.51497 0.29270 0.51524 0.28141 0.51508 0.28923 0.51355 0.29868 0.51355 0.29641 0.51510 0.29012 0.51543 0.28649 0.51331 0.29917 0.50354 0.24266 0.50429 0.23012 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 N 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 H -0.575995 -0.015271 -0.024812 -0.189471 -0.481767 -0.476896 -0.466076 -0.418221 -0.408484 -0.412762 -0.408722 -0.407248 -0.380714 0.181956 0.196700 0.231712 0.211965 0.183471 0.196776 0.210828 0.204902 0.191036 0.215476 0.183870 0.192338 0.196455 0.192336 0.203350 0.195694 0.187768 0.190035 0.194780 0.198082 0.187517 0.253807 0.265586 0.00000 3.30640126e-01 -3.92154429e-01 -5.50647368e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8404 -0.9968 -0.1400 1.3113 -85.2731 -87.2156 -80.1043 4.2693 -0.5696 0.5860 -1.0754 -3.0180 4.0934 4.2693 -0.5696 0.5860 -0.3296 -17.4893 -8.8239 12.7683 -11.2404 0.3827 -2.5022 -0.6422 2.7809 -4.9226 -3210.7735 -844.2121 -276.8547 3.2730 -33.1717 16.6899 3.2154 -15.5403 -21.8984 -698.8705 -577.2154 -187.3846 5.7186 -20.2478 0.2032 0 -525.0926839 8.94E-9 2.506E-5 -0.7995532,-2.2437764,3.0433296,3.1741257,-0.423473,0.4356554 C01 [X(C12H23N1)] 0.3306401 -0.3921544 -0.0550647 @ -0.000108441 0.000093302 -0.000023644 0.000024601 0.000006133 -0.000010338 -0.000034781 -0.000021949 -0.000007710 0.000039646 -0.000047939 0.000115096 0.000001421 -0.000000550 -0.000017933 -0.000012969 0.000032849 0.000022882 -0.000017176 0.000010274 -0.000011986 -0.000007829 -0.000018056 -0.000001480 0.000012905 -0.000008350 -0.000005208 -0.000024769 -0.000019097 0.000012569 0.000005253 0.000019019 -0.000009309 0.000026397 0.000027415 -0.000019622 0.000014375 0.000016094 -0.000008138 0.000005060 -0.000015816 0.000011829 -0.000001119 0.000016257 -0.000022039 0.000002376 -0.000012544 0.000011141 0.000019747 -0.000005273 0.000000871 0.000000216 0.000006496 -0.000010363 -0.000006599 -0.000016576 0.000003894 -0.000008057 -0.000000427 0.000006542 0.000014438 0.000013167 -0.000027279 0.000011178 -0.000003122 -0.000007055 0.000006769 -0.000030185 0.000020245 0.000012279 -0.000039652 0.000018835 0.000019429 -0.000019610 0.000007058 0.000020031 -0.000005443 -0.000006340 0.000006580 -0.000008572 0.000008409 0.000009509 -0.000030292 0.000013427 -0.000019039 0.000007447 0.000006509 -0.000018549 0.000021199 -0.000005574 -0.000010042 0.000033916 -0.000025657 0.000001888 0.000027580 -0.000023328 -0.000010174 0.000024630 -0.000020000 0.000000069 0.000008901 -0.000011288 -0.000004499 -0.000051413 -0.000007794 0.000029876 -0.000009813 0.000022779 158.13509999999997 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,3,2,4,1/E:(2,3)(6,7)/rA:36NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s3;s4;s5;s8s9;s6;s7;s11s12;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000221997 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,3,2,4,1/E:(2,3)(6,7)/rA:36NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s3;s4;s5;s8s9;s6;s7;s11s12;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19412.inp" -scrdir="/scratch/" chk=000221997-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221997 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 14 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 1 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 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 1.0078250 2 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 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 (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| 0.000269 0.000055 0.026289 0.009257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.190702e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.8143476549 176 404 176 51 51 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 36 36 36 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 0 158.13509999999997 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,3,2,4,1/E:(2,3)(6,7)/rA:36NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s3;s4;s5;s8s9;s6;s7;s11s12;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.581887 0.000000 3.111311 1.563113 0.000000 1.484004 1.575578 2.616627 0.000000 3.162443 1.554601 2.591810 2.558117 0.000000 3.549291 2.591679 1.555481 3.044760 3.977415 0.000000 4.590284 2.583695 1.556062 3.995720 3.094624 2.535631 0.000000 2.477946 2.568508 3.975308 1.550530 2.965639 4.483323 5.149393 0.000000 3.730267 2.580452 3.974466 2.999796 1.547910 5.171965 4.508729 2.539789 0.000000 3.107755 3.026640 4.494020 2.575062 2.559763 5.412569 5.432872 1.545745 1.545505 0.000000 4.740155 3.976887 2.585045 4.511053 5.176634 1.547543 2.968633 5.997021 6.519951 6.856441 0.000000 5.563993 3.973048 2.587766 5.201692 4.534779 2.972831 1.547099 6.510875 6.008115 6.873222 2.536273 0.000000 5.818739 4.476457 3.034883 5.423985 5.441770 2.558713 2.556209 6.820042 6.847118 7.492128 1.544898 1.544841 0.000000 3.487984 1.115023 2.173159 2.173426 2.170763 2.847128 2.776475 2.771179 2.800839 3.358679 4.258539 4.212675 4.590837 0.000000 2.825516 2.179805 1.114427 2.891815 2.794890 2.172612 2.170858 4.301296 4.245678 4.657696 2.832202 2.833360 3.411151 3.083955 0.000000 2.083366 2.190963 2.856321 1.106003 3.502781 2.682549 4.260538 2.150720 3.964323 3.498602 4.152176 5.311297 5.215482 2.449095 3.291016 0.000000 4.171134 2.199848 2.816813 3.527882 1.105369 4.287800 2.713357 3.968985 2.174589 3.506675 5.302095 4.134928 5.246005 2.521439 3.108134 4.354129 0.000000 2.875501 2.186440 2.829546 2.835144 1.111968 4.251841 3.462322 3.388561 2.185837 2.850684 5.299612 4.691181 5.662212 3.090939 2.573497 3.854816 1.773530 0.000000 4.170978 2.796088 2.181549 3.304042 4.262897 1.111400 2.821670 4.516841 5.272646 5.553007 2.183009 3.391710 2.840668 2.598170 3.087096 2.767124 4.502938 4.784478 0.000000 2.960646 2.848746 2.205800 2.685568 4.275507 1.107034 3.508676 4.141410 5.316059 5.236622 2.173065 3.977756 3.505721 3.241360 2.511027 2.116092 4.825057 4.429932 1.776176 0.000000 4.827590 2.828602 2.201004 4.323234 2.733903 3.504903 1.105912 5.303775 4.138903 5.264978 3.972418 2.174452 3.504544 3.127144 2.503576 4.827088 2.061477 3.013559 3.837277 4.367081 0.000000 5.123547 2.788207 2.180245 4.232233 3.414131 2.817361 1.111622 5.206912 4.594129 5.574956 3.383643 2.180683 2.834284 2.516609 3.084796 4.370201 2.960766 4.066443 2.647948 3.836930 1.778871 0.000000 2.637007 3.517424 4.774925 2.167619 3.971009 5.074542 6.078199 1.105473 3.506726 2.196137 6.548396 7.354433 7.539020 3.771019 4.987672 2.476396 5.017032 4.216657 5.148059 4.513005 6.290285 6.180979 0.000000 3.421260 2.820662 4.259256 2.176352 3.357455 4.634709 5.256616 1.109517 2.806352 2.173566 6.182149 6.661807 6.892761 2.562164 4.827897 2.423151 4.180008 4.052884 4.397260 4.417385 5.480576 5.076241 1.788899 0.000000 4.455915 2.854174 4.280132 3.415209 2.177295 5.346234 4.630121 2.819822 1.110241 2.175472 6.728449 6.175276 6.942282 2.619497 4.796081 4.180229 2.483870 3.094945 5.216416 5.587136 4.340501 4.445133 3.832863 2.630872 0.000000 4.505515 3.535320 4.776781 4.003705 2.189902 6.099392 5.134470 3.506835 1.107835 2.194388 7.359638 6.582715 7.584812 3.812239 4.907338 5.018760 2.502994 2.504893 6.264898 6.282329 4.551900 5.286050 4.359744 3.823276 1.780101 0.000000 2.836942 3.465425 4.732157 2.872805 2.865524 5.702200 5.760387 2.189564 2.186122 1.109886 7.048603 7.096614 7.765337 4.072887 4.630757 3.871068 3.857884 2.709167 6.038424 5.431210 5.528435 6.097160 2.511998 3.095037 3.093279 2.503738 0.000000 4.089458 4.023455 5.538095 3.529254 3.520212 6.400942 6.410538 2.187668 2.192744 1.107230 7.879629 7.887997 8.498914 4.166557 5.756362 4.320367 4.344583 3.865144 6.436600 6.203925 6.213372 6.448021 2.543285 2.492615 2.490970 2.548526 1.772057 0.000000 5.343679 4.774537 3.537496 5.095104 6.100431 2.187584 3.977070 6.537308 7.353506 7.563182 1.107796 3.503468 2.192644 4.937961 3.835012 4.519272 6.286590 6.268503 2.502738 2.494799 5.023383 4.214536 6.975907 6.649223 7.499877 8.257021 7.790237 8.544522 0.000000 4.600539 4.308227 2.862852 4.719219 5.342327 2.180498 3.376377 6.263652 6.749266 7.020701 1.110428 2.809835 2.175834 4.832335 2.658072 4.491761 5.523952 5.230908 3.095603 2.489047 4.200683 4.062617 6.745599 6.629093 7.125082 7.509318 7.038197 8.090021 1.779639 0.000000 5.477152 4.307449 2.868703 5.408957 4.701534 3.384075 2.181141 6.777445 6.239933 7.040416 2.813161 1.110259 2.177068 4.792956 2.663096 5.619494 4.372263 4.592132 4.072559 4.210191 2.490169 3.094670 7.560586 7.097025 6.587665 6.722551 7.090865 8.101083 3.825081 2.630499 0.000000 6.566506 4.766521 3.539219 6.120008 5.146472 3.979799 2.186685 7.330506 6.559373 7.586783 3.503536 1.107909 2.192730 4.866575 3.836050 6.263799 4.536694 5.370217 4.220805 5.027542 2.498670 2.499325 8.238306 7.399047 6.629080 7.038445 7.862809 8.555011 4.355680 3.823304 1.779492 0.000000 6.694751 5.534385 4.042182 6.432055 6.440857 3.520745 3.519043 7.867392 7.885579 8.530923 2.193246 2.193634 1.107515 5.694603 4.240338 6.202221 6.207953 6.568304 3.850212 4.344837 4.345591 3.845003 8.548974 7.975903 8.015926 8.581378 8.743862 9.556183 2.538077 2.501526 2.502145 2.540488 0.000000 6.287261 4.655020 3.436453 5.647213 5.700790 2.836651 2.834846 6.920885 6.980714 7.665407 2.179565 2.179681 1.110104 4.498465 4.087532 5.337797 5.453731 6.116652 2.667057 3.831419 3.830972 2.660482 7.673024 6.814342 6.899191 7.769730 8.085325 8.599933 2.508262 3.090870 3.091672 2.506882 1.781496 0.000000 1.025167 2.873657 3.476427 2.121475 2.918421 4.246726 4.794813 2.766303 3.412135 2.848570 5.362752 5.807780 6.296912 3.872880 3.009110 2.980551 3.925697 2.345564 4.917741 3.816829 4.800422 5.419163 2.995187 3.807094 4.325134 3.976568 2.278232 3.838220 6.085079 5.123115 5.606659 6.749305 7.152768 6.832171 0.000000 1.025105 2.920616 2.907639 2.120716 3.682629 3.105224 4.412276 3.395586 4.533604 4.090014 4.058154 5.129470 5.249246 3.857684 2.434049 2.378881 4.555762 3.312795 3.917951 2.431781 4.774397 5.060871 3.543827 4.231018 5.232728 5.296498 3.807389 5.098555 4.629456 3.769106 4.943781 6.191054 6.027319 5.830873 1.694224 0.000000 C12H23N 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 0 158.13509999999997 AuxInfo=1/0/N:13,11,12,9,10,6,7,5,8,3,2,4,1/E:(2,3)(6,7)/rA:36NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s3;s3;s4;s5;s8s9;s6;s7;s11s12;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6170025 0.4345896 0.3752542 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= 7750 NPrTT= 38017 LenC2= 7351 LenP2D= 24835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.19D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -524.742128424254 -524.831639798213 -0.089511373959 -525.090003707505 -0.258363909292 -525.090675187657 -0.000671480152 -525.092010736256 -0.001335548599 -525.092073976657 -0.000063240401 -525.092075792780 -0.000001816123 -525.092641438792 -0.000565646013 -525.092642352139 -0.000000913347 -525.092642355498 -0.000000003359 -525.092642377470 -0.000000021972 -525.092642378820 -0.000000001350 -525.092642378863 -0.000000000043 -525.092642378878 -0.000000000015 -525.092642379 14 5.221161753637e+02 -2.959710899003e+03 1.041687733606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200166. IVT= 113962 IEndB= 113962 NGot= 939524096 MDV= 818096459 LenX= 818096459 LenY= 818065042 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= 15576 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124096572. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.38D-15 1.00D-09 XBig12= 1.12D+02 2.14D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.38D-15 1.00D-09 XBig12= 4.40D+00 2.75D-01. 108 vectors produced by pass 2 Test12= 6.38D-15 1.00D-09 XBig12= 8.41D-03 7.19D-03. 108 vectors produced by pass 3 Test12= 6.38D-15 1.00D-09 XBig12= 1.54D-06 9.29D-05. 41 vectors produced by pass 4 Test12= 6.38D-15 1.00D-09 XBig12= 5.16D-11 5.26D-07. 3 vectors produced by pass 5 Test12= 6.38D-15 1.00D-09 XBig12= 2.86D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 476 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.239 -1.944 124.312 0.906 0.566 110.119 205.827 -2.305 198.979 -0.986 -2.782 204.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2044.500S Fri Dec 1 07:54:31 2017 -13.96078 -9.91296 -9.89071 -9.88661 -9.88445 -9.88359 -9.88351 -9.88313 -9.88308 -9.88246 -9.88189 -9.88152 -9.87706 -0.79601 -0.74606 -0.72217 -0.68185 -0.66000 -0.64740 -0.62692 -0.55129 -0.54604 -0.52376 -0.50860 -0.48490 -0.47653 -0.44444 -0.41468 -0.40872 -0.39061 -0.38726 -0.37831 -0.37457 -0.36542 -0.35446 -0.34196 -0.32702 -0.31859 -0.31564 -0.31367 -0.30090 -0.29489 -0.28946 -0.27835 -0.27096 -0.26496 -0.26084 -0.25973 -0.24080 -0.23632 -0.16485 0.05640 0.08456 0.09140 0.10059 0.10481 0.11163 0.11500 0.11826 0.12032 0.13288 0.13383 0.13986 0.14936 0.15801 0.16163 0.16538 0.17233 0.17681 0.18545 0.19043 0.19535 0.20006 0.20134 0.20626 0.21068 0.21375 0.21931 0.21990 0.22716 0.22826 0.23335 0.23643 0.24537 0.25200 0.26009 0.26595 0.28690 0.29579 0.30080 0.30900 0.31377 0.32914 0.33261 0.34361 0.35836 0.36462 0.38023 0.38454 0.39210 0.39927 0.40838 0.41439 0.42322 0.42865 0.44239 0.45682 0.46642 0.48292 0.48475 0.49197 0.50025 0.51468 0.52180 0.53748 0.55522 0.55668 0.59122 0.61323 0.63448 0.66316 0.71905 0.72105 0.75366 0.77253 0.79086 0.82008 0.85262 0.86186 0.89166 0.93588 0.96201 0.96449 0.96829 0.98334 0.99180 1.00389 1.03282 1.05143 1.07815 1.09801 1.10620 1.10925 1.11528 1.13300 1.14237 1.14598 1.16378 1.17452 1.18857 1.19683 1.20645 1.21223 1.24441 1.25641 1.30802 1.32450 1.40365 1.40949 1.44265 1.49941 1.51777 1.66311 22.45579 22.53424 22.60060 22.61361 22.62547 22.64702 22.67694 22.68694 22.70052 22.70999 22.71474 22.73282 31.51292 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 N 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 H -0.576027 -0.015235 -0.024751 -0.189285 -0.481912 -0.477004 -0.466009 -0.418254 -0.408420 -0.412791 -0.408698 -0.407295 -0.380691 0.181939 0.196674 0.231688 0.211997 0.183483 0.196795 0.210839 0.204895 0.191016 0.215474 0.183867 0.192321 0.196445 0.192341 0.203357 0.195691 0.187760 0.190046 0.194783 0.198081 0.187509 0.253800 0.265572 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.056655 0.166703 0.171923 0.042403 -0.086433 -0.069369 -0.070099 -0.018913 -0.019654 -0.017093 -0.025247 -0.022466 0.004899 0.00000 3.25562890e-01 3.97181361e-01 4.90291142e-02 1.54239467e+02 -1.94399668e+00 1.24312166e+02 9.06334642e-01 5.65652942e-01 1.10119422e+02 -25.3329 -7.7755 -0.0003 0.0006 0.0007 14.9002 39.8290 68.5401 129.7542 1 2 3 4 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