Gaussian 09 GINC-KIMIK6009 EGARCIA sm EM64L-G09RevD.01 28-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FTS #p opt=(calcfc,qst3,maxstep=19) freq=noraman genecp scrf=(solvent=dichloromethane,pcm) nosymm b3lyp empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 360.05801099999996 1 1 AuxInfo=1/0/N:31,1,3,12,8,6,9,2;16,17,18,15;14/E:;(1,2,3);/CRV:2.2,6.3,8.3;;/rA:34C3C3CHHC3HCCHHCHAuP4CCCHHHHHHHHHHHHCHHH/rB:;;s3;s3;s2s3;s6;s1s2;s2;s9;s9;s3s9;s8;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s12;s12;s1;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-38579.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p opt=(calcfc,qst3,maxstep=19) freq=noraman genecp scrf=(solvent=dich 1/5=1,8=19,10=4,14=-1,18=20,26=3,27=203,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=2,72=9,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=19,10=4,14=-1,18=20,26=3,27=203/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/5=1,8=19,14=-1,18=20,26=3,27=203/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 sm 360.05801099999996 1 1 AuxInfo=1/0/N:31,1,3,12,8,6,9,2;16,17,18,15;14/E:;(1,2,3);/CRV:2.2,6.3,8.3;;/rA:34C3C3CHHC3HCCHHCHAuP4CCCHHHHHHHHHHHHCHHH/rB:;;s3;s3;s2s3;s6;s1s2;s2;s9;s9;s3s9;s8;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s12;s12;s1;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 360.05801099999996 1 1 AuxInfo=1/0/N:31,1,3,12,8,6,9,2;16,17,18,15;14/E:;(1,2,3);/CRV:2.2,6.3,8.3;;/rA:34C3C3CHHC3HCCHHCHAuP4CCCHHHHHHHHHHHHCHHH/rB:;;s3;s3;s2s3;s6;s1s2;s2;s9;s9;s3s9;s8;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s12;s12;s1;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 12 12 12 1 1 12 1 12 12 1 1 12 1 197 31 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 196.9666000 30.9737634 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 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 1 0 0 1 1 0 1 3 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 3 3 3 3 6 8 8 9 9 9 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 31 31 31 8 14 31 6 8 9 4 5 6 12 7 13 28 10 11 12 29 30 15 16 17 18 19 20 21 22 23 24 25 26 27 32 33 34 1.5139 1.9994 1.4756 1.3555 1.5573 1.514 1.1082 1.1132 1.5093 1.56 1.0981 1.1076 1.1089 1.1131 1.1086 1.5562 1.1067 1.1046 2.4134 1.879 1.8798 1.8788 1.1034 1.1046 1.1035 1.1033 1.1044 1.1033 1.1046 1.1035 1.1034 1.1042 1.1229 1.108 1.4726 1.5015 calculate D2E/DX2 analyti|2.0399 1.9994 calculate D2E/DX2 analyti|1.5061 1.4756 calculate D2E/DX2 analyti|1.3712 1.3555 calculate D2E/DX2 analyti|1.5272 1.5449 calculate D2E/DX2 analyti|1.5262 1.514 calculate D2E/DX2 analyti|1.1081 1.1082 calculate D2E/DX2 analyti|1.1142 1.1132 calculate D2E/DX2 analyti|1.4985 1.5093 calculate D2E/DX2 analyti|1.555 1.56 calculate D2E/DX2 analyti|1.0963 1.0981 calculate D2E/DX2 analyti|1.1008 1.1076 calculate D2E/DX2 analyti|1.1046 1.1089 calculate D2E/DX2 analyti|1.1104 1.1131 calculate D2E/DX2 analyti|1.1068 1.1086 calculate D2E/DX2 analyti|1.5553 1.5562 calculate D2E/DX2 analyti|1.1063 1.1067 calculate D2E/DX2 analyti|1.1041 1.1046 calculate D2E/DX2 analyti|2.3997 2.4134 calculate D2E/DX2 analyti|1.8787 1.879 calculate D2E/DX2 analyti|1.8801 1.8798 calculate D2E/DX2 analyti|1.879 1.8788 calculate D2E/DX2 analyti|1.1034 1.1034 calculate D2E/DX2 analyti|1.1045 1.1046 calculate D2E/DX2 analyti|1.1035 1.1035 calculate D2E/DX2 analyti|1.1034 1.1033 calculate D2E/DX2 analyti|1.1048 1.1044 calculate D2E/DX2 analyti|1.1035 1.1033 calculate D2E/DX2 analyti|1.1046 1.1046 calculate D2E/DX2 analyti|1.1035 1.1035 calculate D2E/DX2 analyti|1.1034 1.1034 calculate D2E/DX2 analyti|1.1044 1.1042 calculate D2E/DX2 analyti|1.1142 1.1229 calculate D2E/DX2 analyti|1.1082 1.108 calculate D2E/DX2 analyti 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 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 8 8 14 6 6 8 4 4 4 5 5 6 2 2 3 1 1 1 2 2 13 2 2 2 10 10 11 3 3 3 9 9 29 14 14 14 16 16 17 15 15 15 19 19 20 15 15 15 22 22 23 15 15 15 25 25 26 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 3 3 3 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 31 31 31 31 31 31 14 31 31 8 9 9 5 6 12 6 12 12 3 7 7 2 13 28 13 28 28 10 11 12 11 12 12 9 29 30 29 30 30 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 32 33 34 33 34 34 120.2787 116.8356 122.8574 124.8446 112.189 122.6149 106.1773 113.2074 113.0259 109.2036 111.7855 103.5192 111.4397 125.0376 123.517 107.0532 110.1173 112.0277 108.0883 110.231 109.2319 109.8201 112.2584 102.6517 106.5856 112.3864 113.2123 105.4823 109.2307 112.687 109.0785 112.7078 107.5873 114.318 113.1365 114.1479 104.879 104.6551 104.681 108.935 109.2792 108.8015 110.1615 109.5739 110.0612 108.8653 109.3077 108.7622 110.1537 109.6045 110.1172 109.3118 108.9579 108.8147 110.096 110.0784 109.5548 114.348 102.6853 114.4204 105.872 112.2033 106.071 123.9458 120.0587 calculate D2E/DX2 analyti|117.0931 117.0312 calculate D2E/DX2 analyti|117.6239 122.8574 calculate D2E/DX2 analyti|126.6653 125.212 calculate D2E/DX2 analyti|110.7121 112.189 calculate D2E/DX2 analyti|122.6215 121.9658 calculate D2E/DX2 analyti|105.8222 106.1773 calculate D2E/DX2 analyti|112.3452 113.2074 calculate D2E/DX2 analyti|114.0581 113.0259 calculate D2E/DX2 analyti|108.5834 109.2036 calculate D2E/DX2 analyti|112.2058 111.7855 calculate D2E/DX2 analyti|103.851 103.5192 calculate D2E/DX2 analyti|111.88 111.4397 calculate D2E/DX2 analyti|125.2695 125.0376 calculate D2E/DX2 analyti|122.8157 123.517 calculate D2E/DX2 analyti|80.5954 110.9647 calculate D2E/DX2 analyti|116.9391 109.2074 calculate D2E/DX2 analyti|116.8702 111.0073 calculate D2E/DX2 analyti|110.3496 107.1484 calculate D2E/DX2 analyti|114.6727 109.1886 calculate D2E/DX2 analyti|113.2274 109.2319 calculate D2E/DX2 analyti|110.0025 109.8201 calculate D2E/DX2 analyti|111.0634 112.2584 calculate D2E/DX2 analyti|103.3763 102.6517 calculate D2E/DX2 analyti|107.0523 106.5856 calculate D2E/DX2 analyti|112.173 112.3864 calculate D2E/DX2 analyti|113.2034 113.2123 calculate D2E/DX2 analyti|105.1345 105.4823 calculate D2E/DX2 analyti|109.2618 109.2307 calculate D2E/DX2 analyti|112.5948 112.687 calculate D2E/DX2 analyti|109.5989 109.0785 calculate D2E/DX2 analyti|112.5447 112.7078 calculate D2E/DX2 analyti|107.662 107.5873 calculate D2E/DX2 analyti|114.1436 114.318 calculate D2E/DX2 analyti|114.2645 113.1365 calculate D2E/DX2 analyti|113.7366 114.1479 calculate D2E/DX2 analyti|104.5743 104.879 calculate D2E/DX2 analyti|104.6977 104.6551 calculate D2E/DX2 analyti|104.3208 104.681 calculate D2E/DX2 analyti|108.8286 108.935 calculate D2E/DX2 analyti|109.3617 109.2792 calculate D2E/DX2 analyti|108.8561 108.8015 calculate D2E/DX2 analyti|110.1405 110.1615 calculate D2E/DX2 analyti|109.5268 109.5739 calculate D2E/DX2 analyti|110.0983 110.0612 calculate D2E/DX2 analyti|108.9106 108.8653 calculate D2E/DX2 analyti|109.3338 109.3077 calculate D2E/DX2 analyti|108.7971 108.7622 calculate D2E/DX2 analyti|110.116 110.1537 calculate D2E/DX2 analyti|109.5994 109.6045 calculate D2E/DX2 analyti|110.0559 110.1172 calculate D2E/DX2 analyti|109.399 109.3118 calculate D2E/DX2 analyti|108.7322 108.9579 calculate D2E/DX2 analyti|108.9218 108.8147 calculate D2E/DX2 analyti|110.1165 110.096 calculate D2E/DX2 analyti|110.1314 110.0784 calculate D2E/DX2 analyti|109.5107 109.5548 calculate D2E/DX2 analyti|113.2804 114.348 calculate D2E/DX2 analyti|104.0545 102.6853 calculate D2E/DX2 analyti|114.6494 114.4204 calculate D2E/DX2 analyti|106.6448 105.872 calculate D2E/DX2 analyti|110.4955 112.2033 calculate D2E/DX2 analyti|106.9858 106.071 calculate D2E/DX2 analyti A34 A35 A36 A37 1 1 1 1 14 14 14 14 15 15 15 15 3 10 3 10 -1 -1 -2 -2 178.9164 183.0692 178.9294 calculate D2E/DX2 analyti|182.5762 178.9621 calculate D2E/DX2 analyti|180.1547 180.3336 calculate D2E/DX2 analyti|178.2639 179.508 calculate D2E/DX2 analyti 178.9166 179.6884 180.272 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 14 14 14 31 31 31 8 8 8 31 31 31 8 8 8 14 14 14 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 4 4 5 5 12 12 4 4 4 5 5 5 6 6 6 2 2 2 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 14 14 14 16 16 16 18 18 18 14 14 14 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 15 15 15 15 15 15 31 31 31 31 31 31 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 13 28 2 13 28 16 17 18 16 17 18 32 33 34 32 33 34 3 7 3 7 1 13 28 1 13 28 10 11 12 10 11 12 2 7 2 7 2 7 9 29 30 9 29 30 9 29 30 3 29 30 3 29 30 3 29 30 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 70.7459 -46.5264 -168.3035 -107.3722 135.3555 13.5784 148.1052 -91.8183 27.3864 -34.4306 85.6459 -155.1494 153.4676 -92.3553 22.0908 -24.5977 89.5794 -155.9745 -176.5113 2.64 -3.1911 175.9602 72.1312 -169.2711 -49.9518 -100.5223 18.0754 137.3947 -104.0794 137.5374 15.6438 69.4129 -48.9702 -170.8639 -133.4714 47.3621 108.4722 -70.6943 -10.7334 170.1001 142.5784 25.4594 -94.0576 -97.6937 145.1873 25.6702 19.7202 -97.3988 143.0841 -21.2036 96.0184 -144.5544 96.7196 -146.0583 -26.6311 -142.4468 -25.2247 94.2025 59.5033 179.9032 -59.8998 -64.9825 55.4173 175.6144 -174.8916 -54.4917 65.7053 -60.1581 179.4767 59.2183 65.0732 -55.2919 -175.5504 174.9636 54.5984 -65.66 179.5761 -60.0704 59.3307 53.8643 174.2178 -66.3811 -56.1884 64.1651 -176.4338 87.7261 44.891 calculate D2E/DX2 analyti|-20.4066 -73.0037 calculate D2E/DX2 analyti|-159.2938 166.5038 calculate D2E/DX2 analyti|-105.8214 -132.5438 calculate D2E/DX2 analyti|146.046 109.5615 calculate D2E/DX2 analyti|7.1588 -10.931 calculate D2E/DX2 analyti|130.2999 148.821 calculate D2E/DX2 analyti|-109.3021 -91.1025 calculate D2E/DX2 analyti|11.2203 28.1022 calculate D2E/DX2 analyti|-34.1615 -34.4306 calculate D2E/DX2 analyti|86.2365 85.6459 calculate D2E/DX2 analyti|-153.2411 -155.1495 calculate D2E/DX2 analyti|144.5584 152.7592 calculate D2E/DX2 analyti|-100.0273 -93.0637 calculate D2E/DX2 analyti|16.4739 21.3824 calculate D2E/DX2 analyti|-48.1111 -24.5977 calculate D2E/DX2 analyti|67.3031 89.5794 calculate D2E/DX2 analyti|-176.1956 -155.9745 calculate D2E/DX2 analyti|-179.1047 -174.1769 calculate D2E/DX2 analyti|-1.2086 4.9743 calculate D2E/DX2 analyti|0.5154 -3.1911 calculate D2E/DX2 analyti|178.4115 175.9602 calculate D2E/DX2 analyti|73.6024 -160.2043 calculate D2E/DX2 analyti|-171.0346 -41.0652 calculate D2E/DX2 analyti|-41.7426 77.1237 calculate D2E/DX2 analyti|-105.9757 29.642 calculate D2E/DX2 analyti|9.3873 148.7811 calculate D2E/DX2 analyti|138.6793 -93.03 calculate D2E/DX2 analyti|-106.6156 -104.0794 calculate D2E/DX2 analyti|135.0505 137.5374 calculate D2E/DX2 analyti|13.3443 15.6438 calculate D2E/DX2 analyti|73.0226 67.2421 calculate D2E/DX2 analyti|-45.3113 -51.1411 calculate D2E/DX2 analyti|-167.0175 -173.0347 calculate D2E/DX2 analyti|-137.9085 -133.4714 calculate D2E/DX2 analyti|44.1354 47.3621 calculate D2E/DX2 analyti|105.3988 108.4722 calculate D2E/DX2 analyti|-72.5573 -70.6943 calculate D2E/DX2 analyti|-14.1763 -10.7334 calculate D2E/DX2 analyti|167.8676 170.1001 calculate D2E/DX2 analyti|144.187 142.5784 calculate D2E/DX2 analyti|26.6316 25.4594 calculate D2E/DX2 analyti|-92.9416 -94.0576 calculate D2E/DX2 analyti|-95.4981 -97.6937 calculate D2E/DX2 analyti|146.9466 145.1873 calculate D2E/DX2 analyti|27.3734 25.6702 calculate D2E/DX2 analyti|21.5781 19.7202 calculate D2E/DX2 analyti|-95.9772 -97.3988 calculate D2E/DX2 analyti|144.4495 143.0841 calculate D2E/DX2 analyti|-21.1771 -21.2036 calculate D2E/DX2 analyti|96.1492 96.0184 calculate D2E/DX2 analyti|-144.0808 -144.5544 calculate D2E/DX2 analyti|97.2857 96.7196 calculate D2E/DX2 analyti|-145.3879 -146.0583 calculate D2E/DX2 analyti|-25.6179 -26.6311 calculate D2E/DX2 analyti|-141.4336 -142.4468 calculate D2E/DX2 analyti|-24.1072 -25.2247 calculate D2E/DX2 analyti|95.6628 94.2025 calculate D2E/DX2 analyti|59.8298 59.5033 calculate D2E/DX2 analyti|-179.8108 179.9032 calculate D2E/DX2 analyti|-59.4862 -59.8998 calculate D2E/DX2 analyti|-65.7517 -64.9825 calculate D2E/DX2 analyti|54.6077 55.4173 calculate D2E/DX2 analyti|174.9324 175.6144 calculate D2E/DX2 analyti|-175.1674 -174.8916 calculate D2E/DX2 analyti|-54.808 -54.4917 calculate D2E/DX2 analyti|65.5166 65.7053 calculate D2E/DX2 analyti|-60.3689 -60.1581 calculate D2E/DX2 analyti|179.2687 179.4767 calculate D2E/DX2 analyti|59.0481 59.2183 calculate D2E/DX2 analyti|65.1365 65.0732 calculate D2E/DX2 analyti|-55.2259 -55.2919 calculate D2E/DX2 analyti|-175.4465 -175.5504 calculate D2E/DX2 analyti|174.8268 174.9636 calculate D2E/DX2 analyti|54.4644 54.5984 calculate D2E/DX2 analyti|-65.7562 -65.66 calculate D2E/DX2 analyti|179.9759 179.5761 calculate D2E/DX2 analyti|-59.73 -60.0704 calculate D2E/DX2 analyti|59.5485 59.3307 calculate D2E/DX2 analyti|54.7163 53.8643 calculate D2E/DX2 analyti|175.0104 174.2178 calculate D2E/DX2 analyti|-65.711 -66.3811 calculate D2E/DX2 analyti|-54.8838 -56.1884 calculate D2E/DX2 analyti|65.4103 64.1651 calculate D2E/DX2 analyti|-175.3111 -176.4338 calculate D2E/DX2 analyti 1.90e-01 1.00e-07 1.00e-06 196 204 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. Berny optimization. saddle point Step number 76 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00215 0.00098 0.00135 0.00213 0.00254 0.00403 0.00608 0.00837 0.00884 0.01056 0.01249 0.01439 0.02007 0.02380 0.02889 0.03358 0.03774 0.04084 0.04118 0.04134 0.04164 0.04180 0.04252 0.04434 0.04586 0.04600 0.04631 0.04786 0.05137 0.05325 0.05368 0.05716 0.05894 0.06224 0.06785 0.07090 0.07196 0.07487 0.07531 0.07970 0.08155 0.09208 0.09504 0.10736 0.10774 0.10793 0.10897 0.11102 0.11570 0.11663 0.12172 0.12583 0.12614 0.14017 0.14113 0.15019 0.15060 0.15539 0.16325 0.16826 0.17664 0.18691 0.18843 0.19171 0.19356 0.22452 0.22609 0.23231 0.24354 0.25541 0.28706 0.29438 0.29507 0.30045 0.30321 0.30864 0.31395 0.31517 0.31744 0.31842 0.31873 0.32317 0.32380 0.32458 0.32492 0.32525 0.32644 0.32679 0.32740 0.32768 0.33211 0.33268 0.33309 0.34254 0.34889 0.51691 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 D5 D4 D2 D1 D6 1 0.37366 0.36017 0.31801 0.30452 0.26433 D11 D10 D12 D3 D15 6.090851263e-10 -1.71587585e-08 Linear search 1 2 0.00037851 0.00000013 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.80713 3.84382 2.78074 2.53525 2.85860 2.85785 2.07181 2.08042 2.85129 2.93567 2.05431 2.08895 2.07640 2.08160 2.07398 2.92839 2.06977 2.06654 4.47062 3.46730 3.46752 3.46742 2.06665 2.06883 2.06645 2.06678 2.06856 2.06671 2.06870 2.06663 2.06652 2.06317 2.07505 2.09645 2.11337 2.03109 2.13530 2.17751 1.95031 2.15192 1.85695 1.97388 1.96810 1.91626 1.94930 1.80114 1.95478 2.17840 2.14962 1.93636 1.82664 1.95814 1.92180 1.95903 1.85526 1.91886 1.95944 1.80124 1.85709 1.95455 1.97442 1.83821 1.90701 1.96745 1.90596 1.96808 1.87628 3.09871 3.10954 3.14234 3.17023 1.99166 1.96117 1.99279 1.83382 1.83589 1.83304 1.90946 1.92354 1.91121 1.90968 1.89892 1.91082 1.90917 1.92515 1.90988 1.91067 1.89803 1.91071 1.91967 1.91034 1.91262 1.91022 1.91081 1.90004 1.99121 1.98675 1.79688 1.96027 1.85906 1.85086 0.68289 -1.38933 2.88961 -2.37191 1.83906 -0.16519 -2.42590 -0.35203 1.73009 0.60398 2.67785 -1.52322 -2.76903 -0.48779 1.50730 0.46055 2.74179 -1.54630 -3.06789 0.04438 -0.01320 3.09907 1.27946 -2.98986 -0.92676 -1.76553 0.24833 2.31143 -1.84946 2.37001 0.23827 1.20672 -0.85699 -2.98873 -2.34908 0.82127 1.86311 -1.24972 -0.21725 2.95311 2.48508 0.43964 -1.64531 -1.70797 2.52977 0.44483 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0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00024 0.00015 0.00003 0.00035 0.00026 0.00014 -0.00022 -0.00013 -0.00018 -0.00035 -0.00026 -0.00031 -0.00008 -0.00012 -0.00010 0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00012 0.00029 0.00033 0.00011 0.00028 0.00033 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00022 -0.00022 -0.00024 -0.00029 -0.00028 -0.00030 -0.00027 -0.00026 -0.00028 0.00001 0.00000 0.00002 0.00010 0.00010 0.00012 0.00006 0.00005 0.00007 -0.00098 -0.00100 -0.00101 -0.00099 -0.00101 -0.00101 -0.00102 -0.00104 -0.00104 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00015 0.00019 -0.00005 0.00004 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00001 0.00002 0.00005 -0.00001 -0.00003 0.00005 -0.00006 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00024 0.00015 0.00003 0.00035 0.00026 0.00014 -0.00022 -0.00013 -0.00018 -0.00035 -0.00026 -0.00031 -0.00008 -0.00012 -0.00010 0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00012 0.00029 0.00033 0.00011 0.00028 0.00033 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00022 -0.00022 -0.00024 -0.00029 -0.00028 -0.00030 -0.00027 -0.00026 -0.00028 0.00001 0.00000 0.00002 0.00010 0.00010 0.00012 0.00006 0.00005 0.00007 -0.00098 -0.00100 -0.00101 -0.00099 -0.00101 -0.00101 -0.00102 -0.00104 -0.00104 2.80716 3.84382 2.78075 2.53526 2.85861 2.85786 2.07182 2.08042 2.85128 2.93567 2.05431 2.08893 2.07640 2.08160 2.07398 2.92839 2.06977 2.06654 4.47062 3.46733 3.46756 3.46746 2.06665 2.06883 2.06645 2.06678 2.06856 2.06671 2.06870 2.06663 2.06651 2.06317 2.07505 2.09645 2.11338 2.03108 2.13529 2.17747 1.95031 2.15196 1.85695 1.97388 1.96810 1.91626 1.94931 1.80114 1.95478 2.17839 2.14962 1.93622 1.82683 1.95809 1.92184 1.95899 1.85529 1.91888 1.95943 1.80123 1.85709 1.95454 1.97442 1.83822 1.90701 1.96744 1.90597 1.96808 1.87628 3.09866 3.10950 3.14232 3.17025 1.99171 1.96116 1.99276 1.83387 1.83583 1.83303 1.90949 1.92352 1.91120 1.90968 1.89892 1.91082 1.90918 1.92513 1.90986 1.91068 1.89804 1.91071 1.91966 1.91034 1.91264 1.91021 1.91082 1.90002 1.99120 1.98674 1.79691 1.96025 1.85906 1.85086 0.68313 -1.38918 2.88964 -2.37156 1.83932 -0.16505 -2.42611 -0.35215 1.72992 0.60363 2.67759 -1.52353 -2.76911 -0.48791 1.50720 0.46058 2.74177 -1.54630 -3.06791 0.04436 -0.01321 3.09906 1.27958 -2.98957 -0.92643 -1.76542 0.24862 2.31176 -1.84946 2.37001 0.23828 1.20673 -0.85699 -2.98872 -2.34906 0.82129 1.86313 -1.24971 -0.21723 2.95312 2.48506 0.43961 -1.64533 -1.70799 2.52975 0.44481 0.34936 -1.69609 2.50216 -0.35615 1.69001 -2.50854 1.70684 -2.53019 -0.44555 -2.47779 -0.43163 1.65300 1.03094 3.13142 -1.04879 -1.12502 0.97545 3.07843 -3.05476 -0.95429 1.14869 -1.04197 3.13870 1.03570 1.13339 -0.96914 -3.07213 3.06514 0.96262 -1.14038 -3.12085 -1.02159 1.06087 0.96550 3.06477 -1.13596 -0.96484 1.13442 -3.06631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001737 0.000379 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.274840e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 3 3 3 3 6 8 8 9 9 9 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 31 31 31 8 14 31 6 8 9 4 5 6 12 7 13 28 10 11 12 29 30 15 16 17 18 19 20 21 22 23 24 25 26 27 32 33 34 1.4855 2.0341 1.4715 1.3416 1.5127 1.5123 1.0964 1.1009 1.5088 1.5535 1.0871 1.1054 1.0988 1.1015 1.0975 1.5496 1.0953 1.0936 2.3658 1.8348 1.8349 1.8349 1.0936 1.0948 1.0935 1.0937 1.0946 1.0937 1.0947 1.0936 1.0936 1.0918 1.0981 1.1094 1.4726 1.5015 -DE/DX = 0.0|2.0399 1.9994 -DE/DX = 0.0|1.5061 1.4756 -DE/DX = 0.0|1.3712 1.3555 -DE/DX = 0.0|1.5272 1.5449 -DE/DX = 0.0|1.5262 1.514 -DE/DX = 0.0|1.1081 1.1082 -DE/DX = 0.0|1.1142 1.1132 -DE/DX = 0.0|1.4985 1.5093 -DE/DX = 0.0|1.555 1.56 -DE/DX = 0.0|1.0963 1.0981 -DE/DX = 0.0|1.1008 1.1076 -DE/DX = 0.0|1.1046 1.1089 -DE/DX = 0.0|1.1104 1.1131 -DE/DX = 0.0|1.1068 1.1086 -DE/DX = 0.0|1.5553 1.5562 -DE/DX = 0.0|1.1063 1.1067 -DE/DX = 0.0|1.1041 1.1046 -DE/DX = 0.0|2.3997 2.4134 -DE/DX = 0.0|1.8787 1.879 -DE/DX = 0.0|1.8801 1.8798 -DE/DX = 0.0|1.879 1.8788 -DE/DX = 0.0|1.1034 1.1034 -DE/DX = 0.0|1.1045 1.1046 -DE/DX = 0.0|1.1035 1.1035 -DE/DX = 0.0|1.1034 1.1033 -DE/DX = 0.0|1.1048 1.1044 -DE/DX = 0.0|1.1035 1.1033 -DE/DX = 0.0|1.1046 1.1046 -DE/DX = 0.0|1.1035 1.1035 -DE/DX = 0.0|1.1034 1.1034 -DE/DX = 0.0|1.1044 1.1042 -DE/DX = 0.0|1.1142 1.1229 -DE/DX = 0.0|1.1082 1.108 -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 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 8 8 14 6 6 8 4 4 4 5 5 6 2 2 3 1 1 1 2 2 13 2 2 2 10 10 11 3 3 3 9 9 29 14 14 14 16 16 17 15 15 15 19 19 20 15 15 15 22 22 23 15 15 15 25 25 26 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 3 3 3 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 31 31 31 31 31 31 14 31 31 8 9 9 5 6 12 6 12 12 3 7 7 2 13 28 13 28 28 10 11 12 11 12 12 9 29 30 29 30 30 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 32 33 34 33 34 34 121.087 116.373 122.3439 124.7619 111.7446 123.2959 106.3956 113.095 112.764 109.7939 111.6868 103.1978 112.0005 124.8132 123.1639 110.9453 104.6587 112.1929 110.1108 112.2442 106.2987 109.9423 112.2674 103.2032 106.4037 111.9875 113.1257 105.3218 109.2637 112.7263 109.2035 112.7628 107.5029 114.1136 112.3668 114.1784 105.0702 105.1887 105.0256 109.404 110.2108 109.5044 109.4167 108.8003 109.4819 109.3871 110.3032 109.4278 109.4733 108.749 109.4757 109.9891 109.4543 109.5852 109.4476 109.4811 108.8641 114.0881 113.8325 102.9535 112.315 106.5161 106.0465 123.9458 120.0587 -DE/DX = 0.0|117.0931 117.0312 -DE/DX = 0.0|117.6239 122.8574 -DE/DX = 0.0|126.6653 125.212 -DE/DX = 0.0|110.7121 112.189 -DE/DX = 0.0|122.6215 121.9658 -DE/DX = 0.0|105.8222 106.1773 -DE/DX = 0.0|112.3452 113.2074 -DE/DX = 0.0|114.0581 113.0259 -DE/DX = 0.0|108.5834 109.2036 -DE/DX = 0.0|112.2058 111.7855 -DE/DX = 0.0|103.851 103.5192 -DE/DX = 0.0|111.88 111.4397 -DE/DX = 0.0|125.2695 125.0376 -DE/DX = 0.0|122.8157 123.517 -DE/DX = 0.0|80.5954 110.9647 -DE/DX = 0.0|116.9391 109.2074 -DE/DX = 0.0|116.8702 111.0073 -DE/DX = 0.0|110.3496 107.1484 -DE/DX = 0.0|114.6727 109.1886 -DE/DX = 0.0|113.2274 109.2319 -DE/DX = 0.0|110.0025 109.8201 -DE/DX = 0.0|111.0634 112.2584 -DE/DX = 0.0|103.3763 102.6517 -DE/DX = 0.0|107.0523 106.5856 -DE/DX = 0.0|112.173 112.3864 -DE/DX = 0.0|113.2034 113.2123 -DE/DX = 0.0|105.1345 105.4823 -DE/DX = 0.0|109.2618 109.2307 -DE/DX = 0.0|112.5948 112.687 -DE/DX = 0.0|109.5989 109.0785 -DE/DX = 0.0|112.5447 112.7078 -DE/DX = 0.0|107.662 107.5873 -DE/DX = 0.0|114.1436 114.318 -DE/DX = 0.0|114.2645 113.1365 -DE/DX = 0.0|113.7366 114.1479 -DE/DX = 0.0|104.5743 104.879 -DE/DX = 0.0|104.6977 104.6551 -DE/DX = 0.0|104.3208 104.681 -DE/DX = 0.0|108.8286 108.935 -DE/DX = 0.0|109.3617 109.2792 -DE/DX = 0.0|108.8561 108.8015 -DE/DX = 0.0|110.1405 110.1615 -DE/DX = 0.0|109.5268 109.5739 -DE/DX = 0.0|110.0983 110.0612 -DE/DX = 0.0|108.9106 108.8653 -DE/DX = 0.0|109.3338 109.3077 -DE/DX = 0.0|108.7971 108.7622 -DE/DX = 0.0|110.116 110.1537 -DE/DX = 0.0|109.5994 109.6045 -DE/DX = 0.0|110.0559 110.1172 -DE/DX = 0.0|109.399 109.3118 -DE/DX = 0.0|108.7322 108.9579 -DE/DX = 0.0|108.9218 108.8147 -DE/DX = 0.0|110.1165 110.096 -DE/DX = 0.0|110.1314 110.0784 -DE/DX = 0.0|109.5107 109.5548 -DE/DX = 0.0|113.2804 114.348 -DE/DX = 0.0|104.0545 102.6853 -DE/DX = 0.0|114.6494 114.4204 -DE/DX = 0.0|106.6448 105.872 -DE/DX = 0.0|110.4955 112.2033 -DE/DX = 0.0|106.9858 106.071 -DE/DX = 0.0 A34 A35 A36 1 1 1 14 14 14 15 15 15 3 10 3 -1 -1 -2 177.5429 183.0692 178.9294 -DE/DX = 0.0|182.5762 178.9621 -DE/DX = 0.0|180.1547 180.3336 -DE/DX = 0.0 178.1635 180.0425 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 14 14 14 31 31 31 8 8 8 31 31 31 8 8 8 14 14 14 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 4 4 5 5 12 12 4 4 4 5 5 5 6 6 6 2 2 2 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 14 14 14 16 16 16 18 18 18 14 14 14 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 15 15 15 15 15 15 31 31 31 31 31 31 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 13 28 2 13 28 16 17 18 16 17 18 32 33 34 32 33 34 3 7 3 7 1 13 28 1 13 28 10 11 12 10 11 12 2 7 2 7 2 7 9 29 30 9 29 30 9 29 30 3 29 30 3 29 30 3 29 30 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 39.1265 -79.6028 165.5622 -135.9003 105.3703 -9.4646 -138.9937 -20.1696 99.1269 34.6053 153.4294 -87.2741 -158.6539 -27.9482 86.3621 26.3874 157.093 -88.5967 -175.7772 2.5427 -0.7565 177.5634 73.3076 -171.3064 -53.0996 -101.1575 14.2285 132.4353 -105.9665 135.7918 13.6521 69.1398 -49.102 -171.2417 -134.5922 47.0556 106.7483 -71.6039 -12.4473 169.2005 142.3845 25.1892 -94.2691 -97.8596 144.9451 25.4868 20.0177 -97.1776 143.3641 -20.406 96.8301 -143.7291 97.7935 -144.9704 -25.5297 -141.9679 -24.7318 94.709 59.0815 179.4297 -60.078 -64.4427 55.9055 176.3979 -175.0097 -54.6615 65.8309 -59.7008 179.834 59.3401 64.9322 -55.533 -176.0269 175.6161 55.151 -65.343 -178.7555 -58.4755 60.841 55.3759 175.6558 -65.0277 -55.223 65.0569 87.7261 44.891 -DE/DX = 0.0|-20.4066 -73.0037 -DE/DX = 0.0|-159.2938 166.5038 -DE/DX = 0.0|-105.8214 -132.5438 -DE/DX = 0.0|146.046 109.5615 -DE/DX = 0.0|7.1588 -10.931 -DE/DX = 0.0|130.2999 148.821 -DE/DX = 0.0|-109.3021 -91.1025 -DE/DX = 0.0|11.2203 28.1022 -DE/DX = 0.0|-34.1615 -34.4306 -DE/DX = 0.0|86.2365 85.6459 -DE/DX = 0.0|-153.2411 -155.1495 -DE/DX = 0.0|144.5584 152.7592 -DE/DX = 0.0|-100.0273 -93.0637 -DE/DX = 0.0|16.4739 21.3824 -DE/DX = 0.0|-48.1111 -24.5977 -DE/DX = 0.0|67.3031 89.5794 -DE/DX = 0.0|-176.1956 -155.9745 -DE/DX = 0.0|-179.1047 -174.1769 -DE/DX = 0.0|-1.2086 4.9743 -DE/DX = 0.0|0.5154 -3.1911 -DE/DX = 0.0|178.4115 175.9602 -DE/DX = 0.0|73.6024 -160.2043 -DE/DX = 0.0|-171.0346 -41.0652 -DE/DX = 0.0|-41.7426 77.1237 -DE/DX = 0.0|-105.9757 29.642 -DE/DX = 0.0|9.3873 148.7811 -DE/DX = 0.0|138.6793 -93.03 -DE/DX = 0.0|-106.6156 -104.0794 -DE/DX = 0.0|135.0505 137.5374 -DE/DX = 0.0|13.3443 15.6438 -DE/DX = 0.0|73.0226 67.2421 -DE/DX = 0.0|-45.3113 -51.1411 -DE/DX = 0.0|-167.0175 -173.0347 -DE/DX = 0.0|-137.9085 -133.4714 -DE/DX = 0.0|44.1354 47.3621 -DE/DX = 0.0|105.3988 108.4722 -DE/DX = 0.0|-72.5573 -70.6943 -DE/DX = 0.0|-14.1763 -10.7334 -DE/DX = 0.0|167.8676 170.1001 -DE/DX = 0.0|144.187 142.5784 -DE/DX = 0.0|26.6316 25.4594 -DE/DX = 0.0|-92.9416 -94.0576 -DE/DX = 0.0|-95.4981 -97.6937 -DE/DX = 0.0|146.9466 145.1873 -DE/DX = 0.0|27.3734 25.6702 -DE/DX = 0.0|21.5781 19.7202 -DE/DX = 0.0|-95.9772 -97.3988 -DE/DX = 0.0|144.4495 143.0841 -DE/DX = 0.0|-21.1771 -21.2036 -DE/DX = 0.0|96.1492 96.0184 -DE/DX = 0.0|-144.0808 -144.5544 -DE/DX = 0.0|97.2857 96.7196 -DE/DX = 0.0|-145.3879 -146.0583 -DE/DX = 0.0|-25.6179 -26.6311 -DE/DX = 0.0|-141.4336 -142.4468 -DE/DX = 0.0|-24.1072 -25.2247 -DE/DX = 0.0|95.6628 94.2025 -DE/DX = 0.0|59.8298 59.5033 -DE/DX = 0.0|-179.8108 179.9032 -DE/DX = 0.0|-59.4862 -59.8998 -DE/DX = 0.0|-65.7517 -64.9825 -DE/DX = 0.0|54.6077 55.4173 -DE/DX = 0.0|174.9324 175.6144 -DE/DX = 0.0|-175.1674 -174.8916 -DE/DX = 0.0|-54.808 -54.4917 -DE/DX = 0.0|65.5166 65.7053 -DE/DX = 0.0|-60.3689 -60.1581 -DE/DX = 0.0|179.2687 179.4767 -DE/DX = 0.0|59.0481 59.2183 -DE/DX = 0.0|65.1365 65.0732 -DE/DX = 0.0|-55.2259 -55.2919 -DE/DX = 0.0|-175.4465 -175.5504 -DE/DX = 0.0|174.8268 174.9636 -DE/DX = 0.0|54.4644 54.5984 -DE/DX = 0.0|-65.7562 -65.66 -DE/DX = 0.0|179.9759 179.5761 -DE/DX = 0.0|-59.73 -60.0704 -DE/DX = 0.0|59.5485 59.3307 -DE/DX = 0.0|54.7163 53.8643 -DE/DX = 0.0|175.0104 174.2178 -DE/DX = 0.0|-65.711 -66.3811 -DE/DX = 0.0|-54.8838 -56.1884 -DE/DX = 0.0|65.4103 64.1651 -DE/DX = 0.0 1 (5D, 7F) 1 2 3 6 8 9 12 16 17 18 31 4 5 7 10 11 13 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 15 6-31G* 14 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 15 15 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 34 34 34 1.00e+00 60 F Grimme-D3 -0.0325310327 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 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 0 360.05801099999996 AuxInfo=1/0/N:31,1,3,12,8,6,9,2;16,17,18,15;14/E:;(1,2,3);/CRV:2.2,6.3,8.3;;/rA:34C3C3CHHC3HCCHHCHAuP4CCCHHHHHHHHHHHHCHHH/rB:;;s3;s3;s2s3;s6;s1s2;s2;s9;s9;s3s9;s8;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s12;s12;s1;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.469781 0.000000 4.445716 2.368761 0.000000 5.340744 3.218430 1.108184 0.000000 4.671662 3.026402 1.113249 1.776184 0.000000 3.170027 1.355530 1.509284 2.196405 2.150021 0.000000 3.264090 2.180048 2.305269 2.669615 2.732502 1.098148 0.000000 1.513894 1.557297 3.874854 4.658868 4.444814 2.583571 2.901037 0.000000 3.511749 1.514012 2.480225 3.394362 3.072180 2.383241 3.439575 2.694258 0.000000 3.430761 2.161992 3.070069 4.107436 3.303237 3.014590 4.005171 3.050996 1.113148 0.000000 4.006206 2.189227 3.396024 4.152376 4.109569 3.241953 4.244670 2.949156 1.108588 1.781170 0.000000 4.689014 2.397130 1.559976 2.239191 2.227532 2.410864 3.467972 3.901065 1.556242 2.231704 2.238486 0.000000 2.161531 2.173280 4.524144 5.333848 5.141571 3.436165 3.924947 1.107637 2.750516 3.024607 2.613209 4.171914 0.000000 1.999378 3.517817 5.147452 6.211190 5.083883 4.314970 4.693067 3.056419 3.826327 3.150605 4.325285 5.070502 3.165288 0.000000 4.412605 5.511278 6.698431 7.803725 6.399125 6.272336 6.795618 5.330237 5.268854 4.250521 5.678420 6.357059 5.199722 2.413434 0.000000 5.473590 7.065559 8.355360 9.447854 8.006442 7.783404 8.138722 6.625063 7.027076 6.060901 7.418177 8.153876 6.515650 3.618013 1.878967 0.000000 5.425147 6.040641 6.561542 7.615324 5.995080 6.500565 7.055456 6.293991 5.628885 4.554588 6.241745 6.313133 6.350697 3.594929 1.879798 2.979612 0.000000 5.453676 6.141383 7.413968 8.506105 7.274129 7.121158 7.829240 5.985904 5.530325 4.515825 5.615502 6.683659 5.524698 3.614507 1.878826 2.974360 2.975537 0.000000 5.439791 7.179806 8.356516 9.417608 7.924678 7.740528 7.966185 6.744664 7.315900 6.394872 7.832938 8.359285 6.807330 3.746333 2.468530 1.103432 3.191095 3.940764 0.000000 6.500248 7.930867 9.091406 10.187209 8.688669 8.645763 9.060844 7.590058 7.741273 6.714774 8.106288 8.804962 7.430056 4.581649 2.474078 1.104558 3.109732 3.095573 1.810463 0.000000 5.445174 7.221023 8.768941 9.859676 8.540989 8.054322 8.381833 6.560857 7.261619 6.370731 7.531746 8.524029 6.344596 3.747890 2.466694 1.103456 3.944600 3.190077 1.803058 1.809376 0.000000 5.388503 6.161064 6.541017 7.555579 5.860066 6.433099 6.841825 6.414380 5.969046 4.972732 6.715761 6.554499 6.646026 3.721907 2.468205 3.191026 1.103272 3.941094 3.008943 3.437328 4.210925 0.000000 6.461556 7.079592 7.562439 8.603665 6.977823 7.570464 8.150614 7.317414 6.564811 5.466193 7.101629 7.224442 7.293590 4.564478 2.475089 3.109258 1.104362 3.098268 3.435630 2.835647 4.113838 1.810085 0.000000 5.366170 5.517465 5.802797 6.834213 5.240312 5.939185 6.608438 6.011015 4.913470 3.840793 5.546247 5.444255 6.067854 3.711473 2.466828 3.943988 1.103350 3.190334 4.211036 4.113338 4.812693 1.803180 1.809747 0.000000 6.484722 7.170317 8.290084 9.376476 8.063883 8.092661 8.803041 7.071544 6.498336 5.449985 6.600186 7.550446 6.628342 4.579344 2.474452 3.090637 3.112086 1.104632 4.095954 2.806396 3.419094 4.112325 2.830611 3.448902 0.000000 5.415584 5.646741 6.772396 7.835479 6.687624 6.635013 7.453399 5.705807 4.814105 3.807509 4.839194 5.884961 5.210236 3.747528 2.468782 3.940519 3.179031 1.103523 4.811468 4.096577 4.214782 4.203431 3.410986 2.999448 1.809875 0.000000 5.417131 6.296950 7.855361 8.939330 7.840890 7.398125 8.068696 5.896230 5.793839 4.892260 5.726883 7.100447 5.297039 3.738379 2.466692 3.196621 3.941889 1.103373 4.217762 3.435647 3.019142 4.811992 4.108425 4.206822 1.809558 1.802852 0.000000 2.186464 2.202046 4.274308 4.851308 4.954319 2.864106 2.865198 1.108851 3.501697 4.049866 3.666928 4.493659 1.807079 4.018068 6.359654 7.540722 7.341649 7.044982 7.593858 8.544407 7.409300 7.392133 8.378126 7.078782 8.135345 6.789609 6.887755 0.000000 5.380514 2.942916 2.189868 2.401569 3.065748 2.970926 3.944529 4.343290 2.184609 3.069849 2.397826 1.106680 4.512799 5.949828 7.303341 9.106992 7.349054 7.476316 9.357654 9.762948 9.410193 7.637034 8.233844 6.466684 8.358428 6.624100 7.809639 4.754708 0.000000 5.391604 3.320983 2.232233 2.842491 2.442176 3.324702 4.352712 4.782298 2.229170 2.452411 2.843047 1.104591 4.976403 5.407308 6.292369 8.133340 5.981153 6.518327 8.375676 8.666223 8.608577 6.281359 6.797268 5.003565 7.269984 5.647239 7.071233 5.485885 1.784264 0.000000 1.475592 3.474641 5.119186 5.859578 5.266614 3.726929 3.358382 2.546791 4.757312 4.771448 5.320323 5.717437 3.364917 3.062061 5.365955 6.090032 6.293591 6.644165 5.814918 7.167492 6.034254 6.027870 7.332640 6.362871 7.618194 6.732905 6.593544 2.626359 6.381253 6.472247 0.000000 2.177155 4.163375 5.484356 6.245261 5.409131 4.236210 3.814504 3.478876 5.343222 5.195923 6.032998 6.199739 4.285356 3.139114 5.175269 5.706478 5.932450 6.685105 5.251777 6.768192 5.762120 5.497004 6.950020 6.120031 7.567429 6.876389 6.739281 3.683773 6.980078 6.834276 1.104168 0.000000 2.041049 4.236351 6.108454 6.843394 6.328366 4.677416 4.336752 2.988865 5.465898 5.468102 5.858917 6.573922 3.546959 3.445674 5.656095 6.149233 6.836573 6.827179 5.915867 7.250722 5.896446 6.632214 7.814365 7.013308 7.801124 7.025011 6.603182 2.922940 7.170398 7.352620 1.122862 1.777122 0.000000 2.180997 3.441004 4.873171 5.436541 5.130791 3.416331 2.791747 2.676963 4.891789 5.133827 5.460221 5.654229 3.648106 4.005558 6.353032 7.170057 7.158432 7.582740 6.879515 8.237702 7.137185 6.865273 8.227777 7.118535 8.580140 7.569306 7.549647 2.361995 6.198123 6.514354 1.107952 1.836123 1.782461 0.000000 0.7444232 0.2808494 0.2318221 -10.21163 -10.21128 -10.21124 -10.20864 -10.19989 -10.19765 -10.19349 -6.61390 -4.77551 -4.77548 -4.77312 -4.19660 -2.38627 -2.36458 -2.35992 -0.87088 -0.83268 -0.79103 -0.75865 -0.72416 -0.71847 -0.71817 -0.69401 -0.60012 -0.59064 -0.57394 -0.53799 -0.50342 -0.49406 -0.47976 -0.46753 -0.46676 -0.45406 -0.45375 -0.45124 -0.43035 -0.42972 -0.42018 -0.41803 -0.41544 -0.40892 -0.39057 -0.37695 -0.37265 -0.36805 -0.35964 -0.35696 -0.35266 -0.34950 -0.33851 -0.33322 -0.33249 -0.30120 -0.28493 -0.25947 -0.13385 -0.03308 -0.02589 -0.01855 -0.00395 0.01444 0.02371 0.04217 0.04305 0.07906 0.08350 0.08471 0.08881 0.08991 0.09445 0.10445 0.11089 0.11606 0.12578 0.12936 0.13071 0.14006 0.14589 0.14914 0.15145 0.15824 0.16575 0.17418 0.17467 0.17542 0.18024 0.18555 0.18783 0.19997 0.20221 0.21388 0.21739 0.23225 0.23541 0.25059 0.26799 0.27183 0.28245 0.28936 0.30207 0.32519 0.35403 0.37865 0.39167 0.39304 0.39677 0.44926 0.49862 0.51040 0.51122 0.53474 0.54467 0.56000 0.56075 0.57554 0.59341 0.59803 0.60735 0.61190 0.61609 0.62311 0.63316 0.64571 0.64876 0.65332 0.66187 0.67190 0.68101 0.68792 0.69111 0.69887 0.70527 0.71961 0.76299 0.76454 0.77209 0.77780 0.78690 0.79812 0.80456 0.81173 0.81680 0.82439 0.84192 0.84664 0.84837 0.85616 0.86192 0.86453 0.86870 0.87303 0.87972 0.88738 0.89380 0.89717 0.90410 0.91147 0.92560 0.92888 0.93140 0.94122 0.96983 0.98539 0.99141 0.99742 1.00045 1.02118 1.04809 1.06649 1.08705 1.13463 1.14573 1.16475 1.20901 1.22219 1.26596 1.28727 1.29708 1.31017 1.31297 1.35833 1.37374 1.40962 1.45410 1.47887 1.48855 1.56694 1.62125 1.63834 1.66716 1.67235 1.68414 1.69174 1.75161 1.76098 1.77930 1.78129 1.80666 1.82952 1.84023 1.85615 1.85744 1.90166 1.91090 1.93928 1.96422 2.00664 2.01653 2.03636 2.05044 2.07921 2.10462 2.11697 2.16564 2.17257 2.17354 2.18765 2.20266 2.21823 2.21838 2.21900 2.22246 2.23422 2.23793 2.26512 2.27299 2.31348 2.36674 2.37859 2.39064 2.44726 2.48768 2.52067 2.55619 2.60219 2.62541 2.65795 2.66931 2.70266 2.88611 2.95830 43.61322 43.66654 43.92000 87.85688 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 C C C H H C H C C H H C H Au P C C C H H H H H H H H H H H H C H H H 0.044113 0.122118 -0.310624 0.161462 0.167423 -0.123119 0.162319 -0.389854 -0.337224 0.195258 0.164430 -0.287001 0.220637 -0.048641 0.635115 -0.651980 -0.648731 -0.651185 0.216051 0.205553 0.216286 0.215770 0.205997 0.215440 0.205560 0.215078 0.215767 0.195363 0.158924 0.152919 -0.539290 0.232371 0.254719 0.208974 1.00000 1.9359 1.7284 -0.0895 2.5967 -83.8422 -62.1878 -97.0869 -9.9473 0.6920 -2.0150 -2.8032 18.8511 -16.0479 -9.9473 0.6920 -2.0150 29.0466 121.6301 -5.1923 -6.6341 8.5768 -3.4869 -1.5205 31.6130 -12.8953 -0.4280 -1301.1142 -3954.3483 -541.2816 -113.3435 -12.9432 -78.3863 102.0081 -17.3531 65.9246 -879.3306 -323.5723 -789.6994 23.0939 -1.4603 -18.0968 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 0 360.05801099999996 AuxInfo=1/0/N:31,1,3,12,8,6,9,2;16,17,18,15;14/E:;(1,2,3);/CRV:2.2,6.3,8.3;;/rA:34C3C3CHHC3HCCHHCHAuP4CCCHHHHHHHHHHHHCHHH/rB:;;s3;s3;s2s3;s6;s1s2;s2;s9;s9;s3s9;s8;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s12;s12;s1;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.470113 0.000000 4.464876 2.364972 0.000000 5.346512 3.207263 1.096357 0.000000 4.692877 3.007901 1.100912 1.759374 0.000000 3.185842 1.341597 1.508835 2.185485 2.147931 0.000000 3.277593 2.155668 2.291920 2.648330 2.727334 1.087092 0.000000 1.485469 1.512707 3.826000 4.604819 4.382814 2.530298 2.846726 0.000000 3.529964 1.512311 2.467172 3.368693 3.051926 2.364375 3.411438 2.662156 0.000000 3.469431 2.153331 3.054857 4.077552 3.287375 3.003892 3.991340 3.021322 1.101536 0.000000 4.007097 2.179327 3.370980 4.115070 4.077403 3.206323 4.197665 2.925511 1.097502 1.760883 0.000000 4.708049 2.399793 1.553491 2.221121 2.211184 2.400049 3.444178 3.862313 1.549636 2.212002 2.223017 0.000000 2.063897 2.158740 4.508054 5.319605 5.099444 3.408462 3.886957 1.105424 2.747053 2.994089 2.634961 4.172104 0.000000 2.034064 3.267551 4.601272 5.645063 4.411853 3.842228 4.177452 3.076413 3.681536 3.049319 4.373685 4.721570 3.381208 0.000000 4.398808 5.091826 5.667361 6.708302 5.100014 5.466533 5.919537 5.301615 4.965278 4.007712 5.705724 5.654212 5.483117 2.365750 0.000000 5.418094 6.319170 6.582910 7.514394 5.818906 6.393663 6.604951 6.517800 6.431126 5.587366 7.291543 6.912195 6.897121 3.536963 1.834818 0.000000 5.346104 5.175593 5.108311 6.077302 4.431274 5.404691 6.056820 5.848574 4.630973 3.668627 5.405739 4.908242 6.027840 3.502507 1.834934 2.912777 0.000000 5.435981 6.347654 7.210780 8.284174 6.748133 6.973219 7.497971 6.335783 6.037318 4.982273 6.535268 6.920032 6.228408 3.538280 1.834880 2.915041 2.911959 0.000000 5.366408 6.069891 6.049771 6.894348 5.204123 5.920759 6.033500 6.403837 6.298377 5.582454 7.255683 6.592742 6.940208 3.667813 2.428141 1.093625 3.127829 3.874973 0.000000 6.445558 7.205356 7.304332 8.215478 6.475617 7.274326 7.546153 7.489440 7.158527 6.254742 7.999368 7.549523 7.813314 4.501588 2.439882 1.094780 3.064445 3.056640 1.786223 0.000000 5.407797 6.706410 7.233542 8.171652 6.544132 6.839340 6.939448 6.669918 6.983989 6.170745 7.799466 7.612408 7.038714 3.678443 2.429430 1.093518 3.874750 3.144747 1.778371 1.786855 0.000000 5.286711 4.843646 4.369101 5.262606 3.555932 4.814190 5.414016 5.705017 4.408721 3.622838 5.321238 4.406418 6.058051 3.629365 2.428065 3.132140 1.093694 3.872892 2.952764 3.394762 4.144463 0.000000 6.387611 6.262573 6.056178 6.970904 5.307014 6.451828 7.085933 6.935893 5.658702 4.688620 6.394192 5.840507 7.086609 4.476110 2.441129 3.062690 1.094633 3.058400 3.384910 2.810749 4.065429 1.786786 0.000000 5.293160 4.859962 4.930797 5.919864 4.440817 5.276170 6.076644 5.572772 4.048055 3.030238 4.677122 4.407399 5.593061 3.626610 2.428590 3.874051 1.093655 3.135543 4.142037 4.064462 4.742917 1.777969 1.786779 0.000000 6.458302 7.223312 7.844264 8.888786 7.281193 7.762053 8.303034 7.334319 6.813622 5.735267 7.337741 7.547071 7.250759 4.500647 2.436895 3.059221 3.054080 1.094709 4.055016 2.796724 3.401267 4.053319 2.796163 3.388211 0.000000 5.389180 6.115410 7.120183 8.205391 6.789653 6.901601 7.539797 6.094201 5.628344 4.556663 5.968779 6.607672 5.815838 3.664788 2.428875 3.875781 3.133266 1.093615 4.741813 4.057281 4.157583 4.147757 3.387451 2.963113 1.786499 0.000000 5.436602 6.743735 7.828740 8.906856 7.405768 7.404121 7.820336 6.499319 6.624392 5.625065 7.091547 7.627618 6.381605 3.688370 2.430609 3.138561 3.874331 1.093553 4.154773 3.385389 2.975690 4.742120 4.058984 4.150344 1.786817 1.779101 0.000000 2.155691 2.180374 4.264724 4.840367 4.939274 2.856301 2.870006 1.098785 3.460977 4.012011 3.605975 4.465976 1.763816 4.026042 6.312148 7.408373 6.888861 7.371489 7.221877 8.416424 7.494585 6.673802 7.979103 6.643057 8.381972 7.154464 7.468583 0.000000 5.388982 2.947251 2.176159 2.381287 3.039306 2.951454 3.909898 4.311757 2.171993 3.039162 2.381628 1.095276 4.534808 5.666912 6.714642 8.003259 5.955178 7.910412 7.678993 8.642049 8.687182 5.471978 6.860771 5.382555 8.550119 7.522290 8.608333 4.726082 0.000000 5.405653 3.309465 2.218524 2.819957 2.424609 3.307234 4.324594 4.730882 2.215540 2.427006 2.825053 1.093565 4.957562 5.028028 5.491867 6.746175 4.423713 6.689562 6.462592 7.242955 7.559001 3.930307 5.234583 3.864733 7.181967 6.369607 7.514071 5.445027 1.765212 0.000000 1.471503 3.686562 5.562603 6.315840 5.777673 4.152068 3.877774 2.512753 4.920843 4.937028 5.345448 6.015448 3.078976 3.083080 5.349165 6.037381 6.533273 6.314499 5.951371 7.113604 5.788149 6.454624 7.524862 6.610220 7.341206 6.394117 6.092839 2.578930 6.629830 6.775326 0.000000 2.160722 4.577495 6.386356 7.195182 6.467202 5.052557 4.791874 3.446211 5.685458 5.522895 6.128275 6.821126 3.855244 3.147994 5.173388 5.689316 6.595496 5.965672 5.718607 6.750289 5.260830 6.626898 7.504703 6.770201 6.977751 6.150816 5.574114 3.635357 7.517502 7.484702 1.091784 0.000000 2.162604 4.026350 6.050429 6.716089 6.430252 4.573917 4.274752 2.655050 5.288506 5.457919 5.530609 6.424888 3.059234 4.020267 6.334690 7.113626 7.463430 7.194628 7.043790 8.182605 6.854293 7.395398 8.478494 7.438536 8.250598 7.168006 6.950928 2.336361 6.887635 7.278805 1.098067 1.818832 0.000000 2.031737 3.760889 5.262376 5.902836 5.415620 3.852413 3.320230 2.902095 5.137699 5.249476 5.708166 5.990669 3.739601 3.452282 5.605614 6.058701 6.684744 6.810409 5.778467 7.151764 5.848497 6.434748 7.670520 6.873800 7.773511 7.001967 6.649059 2.816103 6.609728 6.774030 1.109396 1.763920 1.763510 0.000000 0.6556886 0.3444469 0.2602712 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 34 MxSgA2= 34. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 34 MxSgA2= 34. 1 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. 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= 5502926254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=509493318. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 1.09D-01 1.40D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.03D-02 3.91D-02. 99 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 8.76D-05 1.95D-03. 99 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.18D-07 7.01D-05. 99 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 4.13D-10 3.17D-06. 66 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 3.97D-13 5.41D-08. 4 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 5.94D-16 4.15D-09. 1 vectors produced by pass 7 Test12= 1.14D-14 1.00D-09 XBig12= 1.56D-17 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 566 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 259.555 7.765 282.180 4.383 16.917 236.681 7.61629857e-01 6.80000469e-01 -3.52236841e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6 6 6 1 1 6 1 6 6 1 1 6 1 79 15 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 6 1 1 1 -0.009598314 -0.019439107 0.003720874 0.015407817 0.005435890 -0.011036654 -0.002267317 -0.001369763 -0.005814757 0.001181061 0.007182679 0.001811487 0.000841591 -0.003722126 0.006430991 0.004067601 0.004694978 0.008430868 -0.006554981 0.002601710 0.003795682 0.001300995 -0.001719313 0.002515320 -0.001117378 0.004242017 0.002735887 0.000774219 -0.007521399 0.002141715 0.000721093 0.000076442 -0.007373881 -0.004260463 -0.001708747 0.001396723 0.002503820 -0.002932350 -0.006856928 -0.006575477 0.012818262 -0.001499143 -0.004885271 0.008069830 -0.001489353 -0.005968839 -0.007372833 0.001733855 0.006158904 0.000589828 0.007521652 0.005180999 -0.002205064 -0.007694932 -0.003260628 0.001557019 0.005687594 0.004541720 -0.005173181 0.000582397 -0.003963912 -0.000345405 -0.005480415 -0.003884144 0.001208659 0.005387439 0.002699719 -0.006284814 -0.000307588 0.004231208 0.005019501 -0.001516939 0.002776606 -0.005964761 0.002020057 0.004444277 0.005050429 -0.000774813 -0.004498816 -0.000468488 -0.005022653 -0.005119580 0.005602180 -0.001191131 0.001654259 0.005566561 -0.004471071 0.006189873 -0.003101472 0.002316889 0.005996948 -0.001072946 -0.000469362 -0.001410214 -0.003975313 0.006579002 -0.005727693 -0.002414227 -0.004084792 -0.001579685 0.007075321 0.000275980 0.019439107 0.005245563 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -908.820060999020 -908.820061511128 -0.000000512109 -908.820061516398 -0.000000005270 -908.820061516941 -0.000000000542 -908.820061517118 -0.000000000178 -908.820061517084 0.000000000034 -908.820061517 6 8.149309027218e+02 -4.216001672461e+03 1.422654984398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=503476817. IVT= 236183 IEndB= 236183 NGot= 5502926848 MDV= 5010479666 LenX= 5010479666 LenY= 5010409000 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT49280.100S 2023-07-28T19:15:06.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 8 9 12 14 15 16 17 18 31 C C C C C C C Au P C C C C 0.044113 0.122118 0.018261 0.039200 0.026147 0.022464 0.024842 -0.048641 0.635115 -0.014090 -0.011523 -0.014779 0.156774 1.00000 -10.20571 -10.20542 -10.20528 -10.19811 -10.19308 -10.19112 -10.18726 -6.61248 -4.77397 -4.77395 -4.77169 -4.19471 -2.38411 -2.36270 -2.35848 -0.87393 -0.83815 -0.80321 -0.76435 -0.72443 -0.72432 -0.72248 -0.69625 -0.60155 -0.59113 -0.57732 -0.53891 -0.51143 -0.49165 -0.48277 -0.47473 -0.46810 -0.45932 -0.45892 -0.45069 -0.43279 -0.43261 -0.42764 -0.41868 -0.41687 -0.41033 -0.39050 -0.37942 -0.37732 -0.36435 -0.35864 -0.35448 -0.35165 -0.34980 -0.33908 -0.33212 -0.33126 -0.29977 -0.28547 -0.25565 -0.13378 -0.03082 -0.02447 -0.01636 -0.00139 0.01233 0.02861 0.04732 0.04853 0.07922 0.08611 0.09210 0.09264 0.09532 0.10355 0.10654 0.11548 0.12071 0.12222 0.13715 0.14459 0.14686 0.14865 0.15359 0.15780 0.16496 0.17034 0.17107 0.17974 0.18150 0.18747 0.19045 0.19326 0.20379 0.21236 0.22800 0.22969 0.23611 0.24747 0.26499 0.26629 0.27838 0.28774 0.29325 0.30407 0.33254 0.35328 0.38230 0.39164 0.39688 0.41064 0.46127 0.48596 0.50581 0.52968 0.54411 0.54649 0.55711 0.57363 0.58343 0.58639 0.60620 0.60885 0.61998 0.62491 0.62918 0.63376 0.64360 0.65481 0.66486 0.66573 0.68225 0.68669 0.69393 0.69815 0.71539 0.72428 0.73254 0.75480 0.77023 0.77442 0.78947 0.79263 0.80402 0.80758 0.82050 0.83256 0.83541 0.84519 0.84653 0.85398 0.85942 0.86570 0.87843 0.88090 0.88499 0.89135 0.89622 0.90091 0.90969 0.91734 0.92774 0.93193 0.94047 0.95020 0.95424 0.97500 0.99484 1.01399 1.01805 1.02104 1.03975 1.04662 1.06761 1.10745 1.14113 1.15626 1.15972 1.22540 1.23302 1.25063 1.29470 1.30919 1.33139 1.33806 1.36885 1.38176 1.42317 1.45151 1.46132 1.49108 1.59803 1.61847 1.64321 1.65621 1.67671 1.67871 1.73221 1.76393 1.77554 1.79297 1.79821 1.81106 1.84515 1.85281 1.86629 1.86742 1.90371 1.93498 1.95246 1.98111 2.01530 2.02483 2.04667 2.07728 2.08741 2.12065 2.13764 2.16774 2.20023 2.20549 2.20602 2.21608 2.23020 2.23680 2.23919 2.24270 2.25378 2.25833 2.26440 2.29477 2.31780 2.37741 2.40472 2.41753 2.46521 2.50408 2.53168 2.56425 2.62149 2.64669 2.69027 2.70454 2.72584 2.91680 2.99167 43.61416 43.67621 43.89835 87.87734 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 C C C H H C H C C H H C H Au P C C C H H H H H H H H H H H H C H H H 0.065039 0.150480 -0.314391 0.157772 0.167965 -0.134058 0.155986 -0.418849 -0.345770 0.194392 0.162562 -0.287835 0.246101 -0.091257 0.649116 -0.656492 -0.659066 -0.655936 0.219041 0.208180 0.219034 0.218356 0.209183 0.218716 0.208656 0.219356 0.219518 0.207378 0.157930 0.150704 -0.547067 0.232889 0.214121 0.258247 1.00000 8.52466131e-01 4.78127897e-01 3.37642627e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1668 1.2153 0.8582 2.6284 -81.7085 -69.2233 -95.4446 -12.6855 3.7901 -4.1575 0.4170 12.9021 -13.3191 -12.6855 3.7901 -4.1575 37.5517 126.6991 -22.8360 0.0705 10.1174 -0.9120 0.7508 25.9951 -6.0567 -7.2361 -1377.2899 -3313.0743 -639.2166 -41.3917 -132.3149 -9.5375 -3.8162 -159.1718 -4.2589 -759.2588 -353.8353 -647.2983 -13.4578 -34.1416 1.5431 0 -908.8200615 6.023E-9 3.476E-6 0.3100285,9.592432,-9.9024604,-9.4313674,2.8178556,-3.0909644 C01 [X(C11H21Au1P1)] 0.948112 1.0590052 0.2397276 0.000001300 0.000004453 -0.000001617 0.000003796 0.000000860 -0.000000097 0.000004434 -0.000000106 -0.000002281 0.000005550 -0.000001024 -0.000001870 0.000002110 -0.000001131 -0.000001766 0.000003932 -0.000001543 -0.000001579 0.000004781 0.000003825 -0.000002796 -0.000001218 0.000004696 0.000000492 0.000004282 0.000000311 -0.000002523 0.000001097 -0.000002957 -0.000000196 0.000004613 -0.000004393 -0.000002005 0.000004383 -0.000003547 -0.000001140 0.000005169 -0.000005219 -0.000001464 -0.000000841 0.000000755 0.000000864 -0.000002466 -0.000002256 -0.000002340 -0.000005972 0.000004755 0.000002233 -0.000006531 -0.000004705 0.000004333 -0.000003593 -0.000000925 0.000004438 -0.000003527 0.000002272 0.000002349 -0.000007467 -0.000000532 0.000002932 -0.000006144 0.000004357 0.000003235 -0.000002978 -0.000002178 0.000001500 -0.000004663 -0.000002806 0.000002668 -0.000003149 -0.000003583 0.000001620 -0.000005319 -0.000002119 0.000003044 -0.000005856 -0.000002463 0.000001975 -0.000006290 -0.000002036 0.000004475 0.000006454 0.000003192 -0.000005847 0.000004178 -0.000003237 -0.000002735 0.000003902 -0.000003129 -0.000001440 0.000001869 0.000002615 -0.000002666 -0.000000426 0.000005941 -0.000000320 0.000002633 0.000005900 -0.000001055 0.000001958 0.000005958 -0.000000421 360.05801099999996 AuxInfo=1/0/N:31,1,3,12,8,6,9,2;16,17,18,15;14/E:;(1,2,3);/CRV:2.2,6.3,8.3;;/rA:34C3C3CHHC3HCCHHCHAuP4CCCHHHHHHHHHHHHCHHH/rB:;;s3;s3;s2s3;s6;s1s2;s2;s9;s9;s3s9;s8;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s12;s12;s1;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK6009 EGARCIA sm EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 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 0 360.05801099999996 AuxInfo=1/0/N:31,1,3,12,8,6,9,2;16,17,18,15;14/E:;(1,2,3);/CRV:2.2,6.3,8.3;;/rA:34C3C3CHHC3HCCHHCHAuP4CCCHHHHHHHHHHHHCHHH/rB:;;s3;s3;s2s3;s6;s1s2;s2;s9;s9;s3s9;s8;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s12;s12;s1;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; sm Redundant internal coordinates found in file. 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 12 12 12 1 1 12 1 12 12 1 1 12 1 197 31 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 196.9666000 30.9737634 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 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 1 0 0 1 1 0 1 3 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-38580.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 3 3 3 3 6 8 8 9 9 9 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 31 31 31 8 14 31 6 8 9 4 5 6 12 7 13 28 10 11 12 29 30 15 16 17 18 19 20 21 22 23 24 25 26 27 32 33 34 1.4855 2.0341 1.4715 1.3416 1.5127 1.5123 1.0964 1.1009 1.5088 1.5535 1.0871 1.1054 1.0988 1.1015 1.0975 1.5496 1.0953 1.0936 2.3658 1.8348 1.8349 1.8349 1.0936 1.0948 1.0935 1.0937 1.0946 1.0937 1.0947 1.0936 1.0936 1.0918 1.0981 1.1094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 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 8 8 14 6 6 8 4 4 4 5 5 6 2 2 3 1 1 1 2 2 13 2 2 2 10 10 11 3 3 3 9 9 29 14 14 14 16 16 17 15 15 15 19 19 20 15 15 15 22 22 23 15 15 15 25 25 26 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 3 3 3 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 31 31 31 31 31 31 14 31 31 8 9 9 5 6 12 6 12 12 3 7 7 2 13 28 13 28 28 10 11 12 11 12 12 9 29 30 29 30 30 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 32 33 34 33 34 34 121.087 116.373 122.3439 124.7619 111.7446 123.2959 106.3956 113.095 112.764 109.7939 111.6868 103.1978 112.0005 124.8132 123.1639 110.9453 104.6587 112.1929 110.1108 112.2442 106.2987 109.9423 112.2674 103.2032 106.4037 111.9875 113.1257 105.3218 109.2637 112.7263 109.2035 112.7628 107.5029 114.1136 112.3668 114.1784 105.0702 105.1887 105.0256 109.404 110.2108 109.5044 109.4167 108.8003 109.4819 109.3871 110.3032 109.4278 109.4733 108.749 109.4757 109.9891 109.4543 109.5852 109.4476 109.4811 108.8641 114.0881 113.8325 102.9535 112.315 106.5161 106.0465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 1 1 1 1 14 14 14 14 15 15 15 15 3 10 3 10 -1 -1 -2 -2 177.5429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.1635 180.0425 181.6407 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 14 14 14 31 31 31 8 8 8 31 31 31 8 8 8 14 14 14 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 4 4 5 5 12 12 4 4 4 5 5 5 6 6 6 2 2 2 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 14 14 14 16 16 16 18 18 18 14 14 14 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 15 15 15 15 15 15 31 31 31 31 31 31 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 13 28 2 13 28 16 17 18 16 17 18 32 33 34 32 33 34 3 7 3 7 1 13 28 1 13 28 10 11 12 10 11 12 2 7 2 7 2 7 9 29 30 9 29 30 9 29 30 3 29 30 3 29 30 3 29 30 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 39.1265 -79.6028 165.5622 -135.9003 105.3703 -9.4646 -138.9937 -20.1696 99.1269 34.6053 153.4294 -87.2741 -158.6539 -27.9482 86.3621 26.3874 157.093 -88.5967 -175.7772 2.5427 -0.7565 177.5634 73.3076 -171.3064 -53.0996 -101.1575 14.2285 132.4353 -105.9665 135.7918 13.6521 69.1398 -49.102 -171.2417 -134.5922 47.0556 106.7483 -71.6039 -12.4473 169.2005 142.3845 25.1892 -94.2691 -97.8596 144.9451 25.4868 20.0177 -97.1776 143.3641 -20.406 96.8301 -143.7291 97.7935 -144.9704 -25.5297 -141.9679 -24.7318 94.709 59.0815 179.4297 -60.078 -64.4427 55.9055 176.3979 -175.0097 -54.6615 65.8309 -59.7008 179.834 59.3401 64.9322 -55.533 -176.0269 175.6161 55.151 -65.343 -178.7555 -58.4755 60.841 55.3759 175.6558 -65.0277 -55.223 65.0569 -175.6266 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 1.90e-01 1.00e-07 1.00e-07 2 2 Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00310 0.00112 0.00188 0.00199 0.00208 0.00221 0.00454 0.00735 0.00881 0.00942 0.01223 0.01424 0.01904 0.02054 0.02919 0.03245 0.03519 0.03836 0.03954 0.04038 0.04156 0.04185 0.04198 0.04228 0.04272 0.04501 0.04584 0.04676 0.04678 0.05025 0.05376 0.05381 0.05589 0.06270 0.06859 0.07226 0.07465 0.07679 0.07835 0.08036 0.09226 0.09329 0.09561 0.10317 0.10906 0.11420 0.11489 0.11518 0.11668 0.11713 0.11730 0.12529 0.12749 0.12859 0.14240 0.14646 0.15289 0.15340 0.15847 0.16009 0.18576 0.19374 0.21720 0.21800 0.22325 0.22797 0.23444 0.24700 0.24960 0.28026 0.29592 0.31044 0.31605 0.31992 0.32133 0.32350 0.32934 0.33306 0.33531 0.33680 0.33917 0.34209 0.34319 0.34331 0.34351 0.34532 0.34568 0.34588 0.34620 0.35089 0.35114 0.35145 0.35344 0.36383 0.36539 0.55919 D5 D4 D2 D1 D6 1 0.38818 0.38233 0.32324 0.31739 0.27130 D11 D12 D10 D3 D8 Angle between quadratic step and forces= 61.40 degrees. 1 2 0.00041039 0.00000010 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.80713 3.84382 2.78074 2.53525 2.85860 2.85785 2.07181 2.08042 2.85129 2.93567 2.05431 2.08895 2.07640 2.08160 2.07398 2.92839 2.06977 2.06654 4.47062 3.46730 3.46752 3.46742 2.06665 2.06883 2.06645 2.06678 2.06856 2.06671 2.06870 2.06663 2.06652 2.06317 2.07505 2.09645 2.11337 2.03109 2.13530 2.17751 1.95031 2.15192 1.85695 1.97388 1.96810 1.91626 1.94930 1.80114 1.95478 2.17840 2.14962 1.93636 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0.00010 -0.00017 -0.00010 -0.00012 -0.00029 -0.00022 -0.00024 -0.00043 -0.00050 -0.00055 -0.00034 -0.00040 -0.00045 -0.00008 -0.00006 -0.00001 0.00001 0.00023 0.00042 0.00045 0.00016 0.00035 0.00038 -0.00025 -0.00023 -0.00020 -0.00019 -0.00017 -0.00014 0.00024 0.00022 0.00027 0.00025 0.00022 0.00020 -0.00037 -0.00044 -0.00042 -0.00038 -0.00045 -0.00043 -0.00033 -0.00040 -0.00038 0.00033 0.00040 0.00037 0.00040 0.00047 0.00044 0.00037 0.00044 0.00042 -0.00038 -0.00038 -0.00039 -0.00046 -0.00045 -0.00046 -0.00043 -0.00043 -0.00044 -0.00002 -0.00001 0.00000 0.00005 0.00006 0.00007 0.00003 0.00004 0.00005 -0.00051 -0.00053 -0.00053 -0.00050 -0.00052 -0.00053 -0.00051 -0.00053 -0.00053 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00009 -0.00006 -0.00004 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0.00044 0.00037 0.00044 0.00042 -0.00038 -0.00038 -0.00039 -0.00046 -0.00045 -0.00046 -0.00043 -0.00043 -0.00044 -0.00002 -0.00001 0.00000 0.00005 0.00006 0.00007 0.00003 0.00004 0.00005 -0.00051 -0.00053 -0.00053 -0.00050 -0.00052 -0.00053 -0.00051 -0.00053 -0.00053 2.80716 3.84381 2.78075 2.53525 2.85860 2.85784 2.07182 2.08042 2.85127 2.93569 2.05431 2.08893 2.07640 2.08159 2.07398 2.92841 2.06977 2.06654 4.47063 3.46731 3.46754 3.46743 2.06665 2.06883 2.06645 2.06678 2.06856 2.06671 2.06870 2.06663 2.06651 2.06317 2.07505 2.09645 2.11345 2.03104 2.13527 2.17747 1.95033 2.15194 1.85694 1.97384 1.96808 1.91628 1.94933 1.80117 1.95480 2.17839 2.14961 1.93624 1.82683 1.95807 1.92184 1.95898 1.85529 1.91890 1.95939 1.80126 1.85708 1.95456 1.97440 1.83825 1.90704 1.96741 1.90599 1.96804 1.87626 3.09874 3.10959 3.14238 3.17024 1.99169 1.96121 1.99274 1.83384 1.83588 1.83302 1.90948 1.92353 1.91121 1.90968 1.89892 1.91082 1.90918 1.92513 1.90988 1.91067 1.89803 1.91071 1.91967 1.91032 1.91264 1.91021 1.91082 1.90004 1.99123 1.98669 1.79694 1.96025 1.85912 1.85082 0.68310 -1.38922 2.88961 -2.37159 1.83928 -0.16509 -2.42606 -0.35213 1.72997 0.60369 2.67762 -1.52346 -2.76947 -0.48829 1.50676 0.46021 2.74139 -1.54675 -3.06797 0.04432 -0.01321 3.09908 1.27969 -2.98944 -0.92631 -1.76537 0.24868 2.31181 -1.84971 2.36978 0.23807 1.20653 -0.85716 -2.98887 -2.34883 0.82150 1.86338 -1.24947 -0.21703 2.95331 2.48471 0.43919 -1.64572 -1.70836 2.52932 0.44440 0.34904 -1.69647 2.50180 -0.35582 1.69040 -2.50818 1.70722 -2.52974 -0.44514 -2.47743 -0.43121 1.65340 1.03078 3.13126 -1.04895 -1.12519 0.97528 3.07826 -3.05493 -0.95445 1.14853 -1.04200 3.13868 1.03568 1.13333 -0.96918 -3.07218 3.06511 0.96261 -1.14040 -3.12038 -1.02112 1.06135 0.96599 3.06525 -1.13547 -0.96433 1.13493 -3.06579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001762 0.000410 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.554853e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 3 3 3 3 6 8 8 9 9 9 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 31 31 31 8 14 31 6 8 9 4 5 6 12 7 13 28 10 11 12 29 30 15 16 17 18 19 20 21 22 23 24 25 26 27 32 33 34 1.4855 2.0341 1.4715 1.3416 1.5127 1.5123 1.0964 1.1009 1.5088 1.5535 1.0871 1.1054 1.0988 1.1015 1.0975 1.5496 1.0953 1.0936 2.3658 1.8348 1.8349 1.8349 1.0936 1.0948 1.0935 1.0937 1.0946 1.0937 1.0947 1.0936 1.0936 1.0918 1.0981 1.1094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 14 6 6 8 4 4 4 5 5 6 2 2 3 1 1 1 2 2 13 2 2 2 10 10 11 3 3 3 9 9 29 14 14 14 16 16 17 15 15 15 19 19 20 15 15 15 22 22 23 15 15 15 25 25 26 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 3 3 3 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 31 31 31 31 31 31 14 31 31 8 9 9 5 6 12 6 12 12 3 7 7 2 13 28 13 28 28 10 11 12 11 12 12 9 29 30 29 30 30 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 32 33 34 33 34 34 121.087 116.373 122.3439 124.7619 111.7446 123.2959 106.3956 113.095 112.764 109.7939 111.6868 103.1978 112.0005 124.8132 123.1639 110.9453 104.6587 112.1929 110.1108 112.2442 106.2987 109.9423 112.2674 103.2032 106.4037 111.9875 113.1257 105.3218 109.2637 112.7263 109.2035 112.7628 107.5029 114.1136 112.3668 114.1784 105.0702 105.1887 105.0256 109.404 110.2108 109.5044 109.4167 108.8003 109.4819 109.3871 110.3032 109.4278 109.4733 108.749 109.4757 109.9891 109.4543 109.5852 109.4476 109.4811 108.8641 114.0881 113.8325 102.9535 112.315 106.5161 106.0465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 1 1 1 14 14 14 15 15 15 3 10 3 -1 -1 -2 177.5429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.1635 180.0425 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 14 14 14 31 31 31 8 8 8 31 31 31 8 8 8 14 14 14 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 4 4 5 5 12 12 4 4 4 5 5 5 6 6 6 2 2 2 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 14 14 14 16 16 16 18 18 18 14 14 14 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 15 15 15 15 15 15 31 31 31 31 31 31 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 13 28 2 13 28 16 17 18 16 17 18 32 33 34 32 33 34 3 7 3 7 1 13 28 1 13 28 10 11 12 10 11 12 2 7 2 7 2 7 9 29 30 9 29 30 9 29 30 3 29 30 3 29 30 3 29 30 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 39.1265 -79.6028 165.5622 -135.9003 105.3703 -9.4646 -138.9937 -20.1696 99.1269 34.6053 153.4294 -87.2741 -158.6539 -27.9482 86.3621 26.3874 157.093 -88.5967 -175.7772 2.5427 -0.7565 177.5634 73.3076 -171.3064 -53.0996 -101.1575 14.2285 132.4353 -105.9665 135.7918 13.6521 69.1398 -49.102 -171.2417 -134.5922 47.0556 106.7483 -71.6039 -12.4473 169.2005 142.3845 25.1892 -94.2691 -97.8596 144.9451 25.4868 20.0177 -97.1776 143.3641 -20.406 96.8301 -143.7291 97.7935 -144.9704 -25.5297 -141.9679 -24.7318 94.709 59.0815 179.4297 -60.078 -64.4427 55.9055 176.3979 -175.0097 -54.6615 65.8309 -59.7008 179.834 59.3401 64.9322 -55.533 -176.0269 175.6161 55.151 -65.343 -178.7555 -58.4755 60.841 55.3759 175.6558 -65.0277 -55.223 65.0569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0341864459 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 2.470113 0.000000 4.464876 2.364972 0.000000 5.346512 3.207263 1.096357 0.000000 4.692877 3.007901 1.100912 1.759374 0.000000 3.185842 1.341597 1.508835 2.185485 2.147931 0.000000 3.277593 2.155668 2.291920 2.648330 2.727334 1.087092 0.000000 1.485469 1.512707 3.826000 4.604819 4.382814 2.530298 2.846726 0.000000 3.529964 1.512311 2.467172 3.368693 3.051926 2.364375 3.411438 2.662156 0.000000 3.469431 2.153331 3.054857 4.077552 3.287375 3.003892 3.991340 3.021322 1.101536 0.000000 4.007097 2.179327 3.370980 4.115070 4.077403 3.206323 4.197665 2.925511 1.097502 1.760883 0.000000 4.708049 2.399793 1.553491 2.221121 2.211184 2.400049 3.444178 3.862313 1.549636 2.212002 2.223017 0.000000 2.063897 2.158740 4.508054 5.319605 5.099444 3.408462 3.886957 1.105424 2.747053 2.994089 2.634961 4.172104 0.000000 2.034064 3.267551 4.601272 5.645063 4.411853 3.842228 4.177452 3.076413 3.681536 3.049319 4.373685 4.721570 3.381208 0.000000 4.398808 5.091826 5.667361 6.708302 5.100014 5.466533 5.919537 5.301615 4.965278 4.007712 5.705724 5.654212 5.483117 2.365750 0.000000 5.418094 6.319170 6.582910 7.514394 5.818906 6.393663 6.604951 6.517800 6.431126 5.587366 7.291543 6.912195 6.897121 3.536963 1.834818 0.000000 5.346104 5.175593 5.108311 6.077302 4.431274 5.404691 6.056820 5.848574 4.630973 3.668627 5.405739 4.908242 6.027840 3.502507 1.834934 2.912777 0.000000 5.435981 6.347654 7.210780 8.284174 6.748133 6.973219 7.497971 6.335783 6.037318 4.982273 6.535268 6.920032 6.228408 3.538280 1.834880 2.915041 2.911959 0.000000 5.366408 6.069891 6.049771 6.894348 5.204123 5.920759 6.033500 6.403837 6.298377 5.582454 7.255683 6.592742 6.940208 3.667813 2.428141 1.093625 3.127829 3.874973 0.000000 6.445558 7.205356 7.304332 8.215478 6.475617 7.274326 7.546153 7.489440 7.158527 6.254742 7.999368 7.549523 7.813314 4.501588 2.439882 1.094780 3.064445 3.056640 1.786223 0.000000 5.407797 6.706410 7.233542 8.171652 6.544132 6.839340 6.939448 6.669918 6.983989 6.170745 7.799466 7.612408 7.038714 3.678443 2.429430 1.093518 3.874750 3.144747 1.778371 1.786855 0.000000 5.286711 4.843646 4.369101 5.262606 3.555932 4.814190 5.414016 5.705017 4.408721 3.622838 5.321238 4.406418 6.058051 3.629365 2.428065 3.132140 1.093694 3.872892 2.952764 3.394762 4.144463 0.000000 6.387611 6.262573 6.056178 6.970904 5.307014 6.451828 7.085933 6.935893 5.658702 4.688620 6.394192 5.840507 7.086609 4.476110 2.441129 3.062690 1.094633 3.058400 3.384910 2.810749 4.065429 1.786786 0.000000 5.293160 4.859962 4.930797 5.919864 4.440817 5.276170 6.076644 5.572772 4.048055 3.030238 4.677122 4.407399 5.593061 3.626610 2.428590 3.874051 1.093655 3.135543 4.142037 4.064462 4.742917 1.777969 1.786779 0.000000 6.458302 7.223312 7.844264 8.888786 7.281193 7.762053 8.303034 7.334319 6.813622 5.735267 7.337741 7.547071 7.250759 4.500647 2.436895 3.059221 3.054080 1.094709 4.055016 2.796724 3.401267 4.053319 2.796163 3.388211 0.000000 5.389180 6.115410 7.120183 8.205391 6.789653 6.901601 7.539797 6.094201 5.628344 4.556663 5.968779 6.607672 5.815838 3.664788 2.428875 3.875781 3.133266 1.093615 4.741813 4.057281 4.157583 4.147757 3.387451 2.963113 1.786499 0.000000 5.436602 6.743735 7.828740 8.906856 7.405768 7.404121 7.820336 6.499319 6.624392 5.625065 7.091547 7.627618 6.381605 3.688370 2.430609 3.138561 3.874331 1.093553 4.154773 3.385389 2.975690 4.742120 4.058984 4.150344 1.786817 1.779101 0.000000 2.155691 2.180374 4.264724 4.840367 4.939274 2.856301 2.870006 1.098785 3.460977 4.012011 3.605975 4.465976 1.763816 4.026042 6.312148 7.408373 6.888861 7.371489 7.221877 8.416424 7.494585 6.673802 7.979103 6.643057 8.381972 7.154464 7.468583 0.000000 5.388982 2.947251 2.176159 2.381287 3.039306 2.951454 3.909898 4.311757 2.171993 3.039162 2.381628 1.095276 4.534808 5.666912 6.714642 8.003259 5.955178 7.910412 7.678993 8.642049 8.687182 5.471978 6.860771 5.382555 8.550119 7.522290 8.608333 4.726082 0.000000 5.405653 3.309465 2.218524 2.819957 2.424609 3.307234 4.324594 4.730882 2.215540 2.427006 2.825053 1.093565 4.957562 5.028028 5.491867 6.746175 4.423713 6.689562 6.462592 7.242955 7.559001 3.930307 5.234583 3.864733 7.181967 6.369607 7.514071 5.445027 1.765212 0.000000 1.471503 3.686562 5.562603 6.315840 5.777673 4.152068 3.877774 2.512753 4.920843 4.937028 5.345448 6.015448 3.078976 3.083080 5.349165 6.037381 6.533273 6.314499 5.951371 7.113604 5.788149 6.454624 7.524862 6.610220 7.341206 6.394117 6.092839 2.578930 6.629830 6.775326 0.000000 2.160722 4.577495 6.386356 7.195182 6.467202 5.052557 4.791874 3.446211 5.685458 5.522895 6.128275 6.821126 3.855244 3.147994 5.173388 5.689316 6.595496 5.965672 5.718607 6.750289 5.260830 6.626898 7.504703 6.770201 6.977751 6.150816 5.574114 3.635357 7.517502 7.484702 1.091784 0.000000 2.162604 4.026350 6.050429 6.716089 6.430252 4.573917 4.274752 2.655050 5.288506 5.457919 5.530609 6.424888 3.059234 4.020267 6.334690 7.113626 7.463430 7.194628 7.043790 8.182605 6.854293 7.395398 8.478494 7.438536 8.250598 7.168006 6.950928 2.336361 6.887635 7.278805 1.098067 1.818832 0.000000 2.031737 3.760889 5.262376 5.902836 5.415620 3.852413 3.320230 2.902095 5.137699 5.249476 5.708166 5.990669 3.739601 3.452282 5.605614 6.058701 6.684744 6.810409 5.778467 7.151764 5.848497 6.434748 7.670520 6.873800 7.773511 7.001967 6.649059 2.816103 6.609728 6.774030 1.109396 1.763920 1.763510 0.000000 0.6556886 0.3444469 0.2602712 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -908.820061517115 -908.820061517 1 8.149309037217e+02 -4.216001670326e+03 1.422654981263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=503476817. IVT= 236183 IEndB= 236183 NGot= 5502926848 MDV= 5010479666 LenX= 5010479666 LenY= 5010409000 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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= 5502926254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=509308643. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 1.72D+02 5.16D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.60D+01 1.54D+00. 102 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.23D-01 6.43D-02. 102 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 4.08D-04 3.81D-03. 102 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 5.60D-07 1.26D-04. 66 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 5.60D-10 3.55D-06. 4 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 3.77D-13 7.26D-08. 3 vectors produced by pass 7 Test12= 1.14D-14 1.00D-09 XBig12= 3.71D-16 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 583 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.065 -1.167 237.739 14.254 7.642 201.791 249.395 -3.251 252.779 11.551 8.657 246.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2846.900S 2023-07-28T19:17:31.000 -10.20571 -10.20542 -10.20528 -10.19811 -10.19308 -10.19112 -10.18726 -6.61248 -4.77397 -4.77395 -4.77169 -4.19471 -2.38411 -2.36270 -2.35848 -0.87393 -0.83815 -0.80321 -0.76435 -0.72443 -0.72432 -0.72248 -0.69625 -0.60155 -0.59113 -0.57732 -0.53891 -0.51143 -0.49165 -0.48277 -0.47473 -0.46810 -0.45932 -0.45892 -0.45069 -0.43279 -0.43261 -0.42764 -0.41868 -0.41687 -0.41033 -0.39050 -0.37942 -0.37732 -0.36435 -0.35864 -0.35448 -0.35165 -0.34980 -0.33908 -0.33212 -0.33126 -0.29977 -0.28547 -0.25565 -0.13378 -0.03082 -0.02447 -0.01636 -0.00139 0.01233 0.02861 0.04732 0.04853 0.07922 0.08611 0.09210 0.09264 0.09532 0.10355 0.10654 0.11548 0.12071 0.12222 0.13715 0.14459 0.14686 0.14865 0.15359 0.15780 0.16496 0.17034 0.17107 0.17974 0.18150 0.18747 0.19045 0.19326 0.20379 0.21236 0.22800 0.22969 0.23611 0.24747 0.26499 0.26629 0.27838 0.28774 0.29325 0.30407 0.33254 0.35328 0.38230 0.39164 0.39688 0.41064 0.46127 0.48596 0.50581 0.52968 0.54411 0.54649 0.55711 0.57363 0.58343 0.58639 0.60620 0.60885 0.61998 0.62491 0.62918 0.63376 0.64360 0.65481 0.66486 0.66573 0.68225 0.68669 0.69393 0.69815 0.71539 0.72428 0.73254 0.75480 0.77023 0.77442 0.78947 0.79263 0.80402 0.80758 0.82050 0.83256 0.83541 0.84519 0.84653 0.85398 0.85942 0.86570 0.87843 0.88090 0.88499 0.89135 0.89622 0.90091 0.90969 0.91734 0.92774 0.93193 0.94047 0.95020 0.95424 0.97500 0.99484 1.01399 1.01805 1.02104 1.03975 1.04662 1.06761 1.10745 1.14113 1.15626 1.15972 1.22540 1.23302 1.25063 1.29470 1.30919 1.33139 1.33806 1.36885 1.38176 1.42317 1.45151 1.46132 1.49108 1.59803 1.61847 1.64321 1.65621 1.67671 1.67871 1.73221 1.76393 1.77554 1.79297 1.79821 1.81106 1.84515 1.85281 1.86629 1.86742 1.90371 1.93498 1.95246 1.98111 2.01530 2.02483 2.04667 2.07728 2.08741 2.12065 2.13764 2.16774 2.20023 2.20549 2.20602 2.21608 2.23020 2.23680 2.23919 2.24270 2.25378 2.25833 2.26440 2.29477 2.31780 2.37741 2.40472 2.41753 2.46521 2.50408 2.53168 2.56425 2.62149 2.64669 2.69027 2.70454 2.72584 2.91680 2.99167 43.61416 43.67621 43.89835 87.87734 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 C C C H H C H C C H H C H Au P C C C H H H H H H H H H H H H C H H H 0.065038 0.150480 -0.314391 0.157772 0.167965 -0.134057 0.155986 -0.418849 -0.345770 0.194392 0.162562 -0.287835 0.246101 -0.091257 0.649116 -0.656493 -0.659066 -0.655936 0.219041 0.208180 0.219034 0.218356 0.209183 0.218716 0.208656 0.219356 0.219518 0.207378 0.157930 0.150704 -0.547067 0.232889 0.214121 0.258247 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 8 9 12 14 15 16 17 18 31 C C C C C C C Au P C C C C 0.065038 0.150480 0.011346 0.021929 0.034630 0.011184 0.020798 -0.091257 0.649116 -0.010238 -0.012812 -0.008406 0.158190 1.00000 8.52465399e-01 4.78127966e-01 3.37642098e-01 2.29064818e+02 -1.16681100e+00 2.37738777e+02 1.42536428e+01 7.64205213e+00 2.01790848e+02 -65.2946 -0.0007 -0.0006 0.0006 2.0216 15.1720 18.5644 25.2127 45.5254 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -65.1972 24.6910 44.1518 51.9059 61.3801 81.4313 135.4750 151.4727 160.5777 164.2404 177.6675 199.3443 201.4721 217.9145 220.7618 248.9151 255.3649 256.3248 298.8940 323.4780 342.9957 415.4519 450.6156 510.2690 642.6918 668.0229 676.9400 742.8856 744.9051 748.6786 817.2857 824.0058 849.1395 869.7989 885.2312 889.3639 907.7046 915.8789 933.3440 971.5129 991.9649 992.3743 994.2016 1002.3998 1041.9796 1073.8147 1099.4707 1152.7633 1172.4690 1180.9971 1236.8433 1241.4679 1253.7251 1305.0498 1332.5400 1347.6006 1350.3963 1355.1669 1356.3895 1357.7428 1376.1080 1383.3992 1424.2213 1432.7995 1475.5593 1477.7269 1478.3291 1486.2358 1488.7970 1497.8974 1502.2661 1504.7673 1510.4674 1525.8273 1701.0600 2966.5879 2986.6707 3006.2639 3015.6985 3056.4980 3060.0812 3064.4385 3066.0891 3066.6414 3066.9501 3071.8622 3082.8434 3122.6626 3151.8126 3153.0281 3153.3970 3158.1634 3158.9737 3159.6576 3160.9919 3204.1240 2.8342 4.2197 3.5459 3.1026 3.9761 3.2256 2.2876 2.7751 2.4065 1.1993 3.1126 2.5954 1.0565 1.1665 1.1146 2.6021 2.6601 2.3759 3.4990 1.9459 3.7602 2.4430 3.6664 2.3519 2.1780 4.0021 2.3061 3.7663 4.1671 1.9752 2.0651 1.1600 1.4134 2.0535 1.3077 1.2617 2.3692 1.5520 2.2640 1.9459 1.6820 1.4450 1.3839 1.4645 2.1041 1.6981 1.2832 1.6378 1.9217 1.7069 1.9778 1.3053 1.5700 1.3815 1.3624 1.5369 1.4028 1.2093 1.2081 1.3473 1.1959 1.8126 1.0540 1.0839 1.0519 1.0485 1.0478 1.0477 1.0482 1.0427 1.0893 1.0856 1.1348 1.1027 6.5509 1.0576 1.0652 1.0701 1.0711 1.0915 1.0863 1.0327 1.0325 1.0326 1.0757 1.0810 1.0791 1.1048 1.1044 1.1050 1.1048 1.1017 1.1045 1.1042 1.1037 1.0935 0.0071 0.0015 0.0041 0.0049 0.0088 0.0126 0.0247 0.0375 0.0366 0.0191 0.0579 0.0608 0.0253 0.0326 0.0320 0.0950 0.1022 0.0920 0.1842 0.1200 0.2606 0.2484 0.4386 0.3608 0.5300 1.0523 0.6226 1.2246 1.3624 0.6523 0.8127 0.4641 0.6004 0.9153 0.6038 0.5880 1.1501 0.7670 1.1620 1.0821 0.9751 0.8385 0.8059 0.8670 1.3460 1.1536 0.9139 1.2823 1.5565 1.4027 1.7827 1.1853 1.4540 1.3863 1.4253 1.6444 1.5072 1.3085 1.3096 1.4634 1.3342 2.0438 1.2596 1.3111 1.3494 1.3490 1.3491 1.3636 1.3688 1.3785 1.4484 1.4483 1.5255 1.5126 11.1684 5.4839 5.5983 5.6981 5.7392 6.0079 5.9932 5.7141 5.7186 5.7213 5.9613 6.0103 6.0425 6.3470 6.4640 6.4725 6.4729 6.4743 6.4937 6.4952 6.4974 6.6146 8.6077 2.5341 2.5285 0.7459 0.6273 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