Gaussian 16 04-Jun-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 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 0 168.94609999999994 AuxInfo=1/0/N:24,26,13,17,22,23,1,6,2,5,3,4,12,11/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,14.4/rA:27nC3C3C3C3C3C3HHHHN4BCHHHCHHHHC2C2C2HC2H/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;s22;s24;s23;s26;/rC:-.6998,1.1917,1.0682;.67,1.077,.8888;1.4556,2.1386,.4058;.7651,3.3257,.1095;-.5994,3.4626,.2831;-1.3357,2.3874,.7674;-1.2691,.3501,1.4426;1.1596,.1402,1.1276;-1.1049,4.3913,.0472;-2.4048,2.4925,.905;1.501,4.4927,-.4255;2.9934,1.893,.2634;1.071,4.8584,-1.8095;.0603,5.259,-1.778;1.7582,5.6108,-2.1932;1.103,3.9624,-2.4262;1.4954,5.6634,.5037;2.1376,6.4355,.0823;.4789,6.0367,.6092;1.8814,5.3355,1.4671;2.4881,4.2081,-.5017;3.9798,2.9657,-.2075;3.5904,.5434,.6061;4.7718,3.8042,-.5679;5.4956,4.5235,-.8829;4.0908,-.5216,.8746;4.538,-1.4616,1.1092; NProcShared=9 Mem=22GB OldChk=E:\Documents\Gaussian\BenzoFLP\Me_CCH\H+\Me_CCH-H+.chk Chk=Me_CCH-H+.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_CCH-H- Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_CCH-H+.chk" Charge = 1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00381 0.00692 0.00920 0.01459 0.01793 0.01916 0.02115 0.02359 0.02597 0.02825 0.02836 0.02916 0.03834 0.04149 0.04431 0.04662 0.04730 0.04795 0.04823 0.05058 0.05205 0.05258 0.05570 0.05749 0.06484 0.07664 0.08775 0.10583 0.11285 0.11959 0.12448 0.12723 0.13060 0.13686 0.14373 0.14888 0.15225 0.16258 0.17911 0.18223 0.18944 0.19162 0.19446 0.19500 0.20752 0.22869 0.26469 0.26591 0.28828 0.30738 0.32204 0.32301 0.33935 0.35088 0.35307 0.35395 0.35437 0.35780 0.35940 0.36513 0.36685 0.36744 0.36830 0.39137 0.40015 0.40447 0.40667 0.43083 0.47133 0.48079 0.51890 0.78241 1.07202 1.07790 -2.30563782e-10 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 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 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 2.61954 2.62189 2.04634 2.65726 2.04773 2.65480 2.95505 2.61229 2.79627 2.62688 2.04748 2.04696 2.82490 2.82455 1.94668 2.89418 2.86310 2.05526 2.05797 2.05624 2.05806 2.05582 2.05685 2.28334 2.28063 2.01808 2.01635 2.08994 2.09462 2.09862 2.13395 2.08240 2.06684 2.02203 2.05121 2.20993 2.14384 2.09215 2.04714 2.08281 2.11540 2.08497 2.09379 2.10344 2.08595 1.96487 1.96956 1.86103 1.96899 1.84649 1.84025 2.15344 2.10176 2.02798 1.90876 1.89230 1.88951 1.92138 1.92471 1.92652 1.89279 1.90996 1.88741 1.92224 1.92485 1.92590 3.14919 3.16252 3.17118 3.14429 3.13415 3.13676 3.15366 3.14074 0.00138 -3.14143 -3.14115 -0.00077 -0.00004 3.13924 -3.14070 -0.00142 -0.00198 3.13375 3.14081 -0.00664 0.00136 -3.12910 -3.13376 0.01897 -3.10413 0.03485 0.03089 -3.11332 -0.00013 -3.13901 3.13060 -0.00828 2.01412 -2.01557 -0.00325 -1.11695 1.13655 -3.13432 -0.00056 -3.13987 3.13836 -0.00094 1.23153 -2.95639 -0.86609 -1.02227 1.07300 -3.11989 -3.02555 -0.93029 1.16001 3.06614 -1.11973 0.97878 -0.96566 1.13165 -3.05303 1.04138 3.13869 -1.04598 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00005 0.00006 0.00005 0.00006 0.00006 0.00006 0.00005 0.00006 0.00005 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 0.00006 0.00006 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 2.61954 2.62189 2.04634 2.65726 2.04773 2.65480 2.95505 2.61229 2.79627 2.62688 2.04749 2.04696 2.82490 2.82456 1.94668 2.89418 2.86310 2.05526 2.05796 2.05624 2.05806 2.05582 2.05685 2.28334 2.28063 2.01808 2.01635 2.08994 2.09462 2.09862 2.13395 2.08240 2.06684 2.02203 2.05121 2.20993 2.14384 2.09215 2.04714 2.08281 2.11540 2.08498 2.09379 2.10344 2.08595 1.96486 1.96957 1.86103 1.96900 1.84648 1.84024 2.15344 2.10176 2.02797 1.90876 1.89231 1.88951 1.92138 1.92470 1.92652 1.89278 1.90996 1.88741 1.92225 1.92484 1.92590 3.14918 3.16252 3.17118 3.14429 3.13414 3.13673 3.15367 3.14074 0.00138 -3.14142 -3.14115 -0.00077 -0.00005 3.13923 -3.14070 -0.00143 -0.00198 3.13376 3.14082 -0.00663 0.00135 -3.12910 -3.13377 0.01897 -3.10412 0.03487 0.03091 -3.11329 -0.00013 -3.13900 3.13059 -0.00828 2.01408 -2.01559 -0.00327 -1.11698 1.13654 -3.13433 -0.00056 -3.13986 3.13836 -0.00094 1.23158 -2.95633 -0.86603 -1.02223 1.07305 -3.11984 -3.02551 -0.93024 1.16006 3.06619 -1.11967 0.97883 -0.96561 1.13171 -3.05297 1.04143 3.13875 -1.04592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000255 0.000048 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.252861e-10 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 22 23 24 26 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 24 26 25 27 1.3862 1.3874 1.0829 1.4062 1.0836 1.4049 1.5637 1.3824 1.4797 1.3901 1.0835 1.0832 1.4949 1.4947 1.0301 1.5315 1.5151 1.0876 1.089 1.0881 1.0891 1.0879 1.0884 1.2083 1.2069 1.0679 1.067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.7449 120.0132 120.2419 122.2664 119.3125 118.421 115.8536 117.5257 126.6197 122.8332 119.8715 117.2923 119.3363 121.2033 119.4602 119.9654 120.5183 119.5161 112.5787 112.8476 106.6294 112.8147 105.796 105.4384 123.3831 120.422 116.1947 109.3639 108.4209 108.261 110.087 110.2775 110.3817 108.4486 109.4324 108.1408 110.1365 110.2856 110.3458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 12 12 22 23 12 12 22 22 23 24 26 22 23 24 24 26 25 27 24 26 25 11 7 13 7 11 7 13 -1 -1 -1 -1 -2 -2 -2 180.435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.1989 181.6954 180.1548 179.5736 179.723 180.6913 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 0.0789 -179.9905 -179.9745 -0.0438 -0.0023 179.8652 -179.9489 -0.0814 -0.1134 179.5506 179.9553 -0.3806 0.0779 -179.2844 -179.551 1.0867 -177.8534 1.9965 1.77 -178.3802 -0.0077 -179.852 179.3701 -0.4742 115.4004 -115.4835 -0.186 -63.9967 65.1195 -179.5831 -0.0323 -179.9011 179.8148 -0.054 70.5616 -169.3886 -49.6234 -58.5716 61.4782 -178.7566 -173.3515 -53.3017 66.4635 175.6771 -64.156 56.0798 -55.3284 64.8385 -174.9257 59.6669 179.8339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 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 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 27 27 27 1.00e+00 60 F 0.000000 1.386214 0.000000 2.445556 1.406172 0.000000 2.760264 2.381861 1.404986 0.000000 2.404863 2.769353 2.447657 1.382283 0.000000 1.387290 2.398883 2.825541 2.393011 1.390193 0.000000 1.082902 2.143659 3.420162 3.843149 3.388315 2.147338 0.000000 2.136845 1.083601 2.145210 3.367439 3.852933 3.377218 2.457968 0.000000 3.382962 3.852747 3.429254 2.153208 1.083427 2.141911 4.278568 4.936306 0.000000 2.150802 3.385027 3.908571 3.372723 2.141777 1.083062 2.483732 4.276372 2.455831 0.000000 4.239195 3.752956 2.496977 1.479680 2.444354 3.728507 5.322058 4.633819 2.650372 4.585411 0.000000 3.844341 2.540702 1.563815 2.653653 3.920751 4.386265 4.684031 2.679937 4.804662 5.469157 3.075726 0.000000 4.986105 4.662685 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-1.08328 0.00351 0.00194 -0.01517 0.00034 0.00140 -0.00162 -0.00048 0.00098 -0.00161 -0.01201 -0.00064 0.00363 -0.00661 0.00066 0.00229 -0.00335 -0.00074 0.00323 -0.00258 -0.00117 -0.00046 0.01179 0.00452 0.00229 0.00699 -0.01106 -0.00202 -0.00033 -0.00941 0.00289 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10441 0.88466 0.23738 0.22962 0.17234 0.75838 0.53200 0.52158 0.43786 0.45958 0.18002 0.22321 0.33530 0.32103 0.06493 0.02090 0.00863 0.00424 0.00902 0.00703 0.01703 0.02034 1.10450 0.88461 0.23938 0.22735 0.16513 0.76439 0.53391 0.52064 0.41959 0.46229 0.17776 0.25631 0.31386 -0.08341 0.12439 0.08058 0.00719 0.00518 0.01089 0.00561 0.01766 0.02006 1.10441 0.88477 0.23830 0.22046 0.17608 0.74916 0.55370 0.50844 0.45104 0.46154 0.22397 0.21014 0.36600 -0.13347 -0.01263 -0.19286 -0.03023 0.00564 0.00524 0.00992 0.01627 0.01746 1.10453 0.88460 0.23413 0.20214 0.18774 0.75691 0.52694 0.48270 0.47160 0.43328 0.17040 0.13470 0.33256 -0.10459 0.01068 -0.05724 0.01557 0.00647 0.01436 0.01287 0.02438 0.02906 1.10435 0.88466 0.23374 0.23014 0.18075 0.75330 0.52185 0.52066 0.45365 0.44295 0.14172 0.26727 0.34605 0.07851 -0.03443 0.15263 0.00407 0.00534 0.01050 0.00581 0.01855 0.01562 1.10446 0.88464 0.23612 0.23135 0.16725 0.76335 0.53298 0.52423 0.42581 0.45725 0.27372 0.16991 0.30934 0.23869 0.17654 -0.04897 0.00686 0.00592 0.00576 0.01035 0.02089 0.01628 0.27068 0.48722 -0.00021 -0.04665 0.00719 0.01089 0.00648 0.27085 0.47791 0.00835 -0.07685 0.00704 0.01291 0.00544 0.27096 0.48330 0.02437 -0.02881 0.00689 0.01247 0.00618 0.27065 0.48577 -0.00501 -0.04828 0.01508 0.00428 0.00514 1.09541 0.89597 0.27601 0.25596 0.25334 0.85886 0.63061 0.60364 0.60121 0.67404 0.41705 0.38582 0.38000 -0.42165 0.08946 -0.07397 -0.02617 0.00939 0.00493 0.00922 0.00770 0.00638 1.13265 0.85373 0.20782 0.18947 0.06573 0.66604 0.44092 0.41025 0.18118 0.19833 -0.06015 -0.09369 0.05215 0.13399 0.06432 0.12002 0.04732 0.01058 0.01887 0.01695 0.03890 0.04020 1.10439 0.88481 0.23013 0.23252 0.17328 0.74214 0.54254 0.54760 0.43767 0.53142 0.33181 0.33746 0.14154 0.09466 0.01163 0.03143 -0.04121 0.01691 0.00825 0.01292 0.00754 0.00961 0.27080 0.46587 0.00721 0.00621 0.01277 0.00625 0.00300 0.27003 0.46833 0.00515 -0.00226 0.00802 0.00907 0.00472 0.26938 0.47054 -0.01740 -0.00405 0.00466 0.01077 0.00640 1.10439 0.88481 0.23535 0.19145 0.20904 0.74235 0.55178 0.47173 0.50419 0.52942 0.35142 0.19607 0.26499 0.07056 0.01172 0.00523 -0.01043 0.00969 0.00643 0.01796 0.01072 0.01046 0.26998 0.46904 0.00759 -0.00720 0.00774 0.00919 0.00490 0.27066 0.46507 0.00637 0.00598 0.01283 0.00490 0.00437 0.26931 0.47008 -0.01240 -0.00242 0.00591 0.00385 0.01200 0.25808 0.38191 -0.00886 -0.05954 0.03034 0.00952 0.00705 1.10466 0.88363 0.22145 0.22257 0.19133 0.76750 0.47213 0.46260 0.45448 0.67206 0.23015 0.22480 0.34735 -0.45810 -0.06920 -0.13233 -0.04830 0.00371 0.00373 0.00599 0.01437 0.00763 1.10461 0.88370 0.19506 0.25711 0.18729 0.76848 0.44113 0.49047 0.45014 0.63132 0.31244 0.13072 0.35819 -0.06810 -0.06999 -0.02414 -0.01607 0.00288 0.00166 0.00666 0.01105 0.01114 1.10478 0.88302 0.22350 0.23190 0.17584 0.78624 0.46298 0.46883 0.41169 0.62719 0.24735 0.25738 0.28081 0.31947 0.12253 0.10545 0.02539 0.00445 0.00586 0.00551 0.00936 0.00876 0.25786 0.47530 -0.01805 -0.07294 0.01103 0.01083 0.00662 1.10477 0.88303 0.20558 0.25842 0.16743 0.78865 0.46053 0.47939 0.39988 0.62283 0.30822 0.20180 0.28281 -0.04514 0.06234 0.11596 0.02119 0.00371 0.00231 0.00865 0.00952 0.00929 0.25896 0.47843 -0.02162 -0.09056 0.00840 0.01408 0.00614 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 C C C C C C H H H H N B C H H H C H H H H C C C H C H -0.549517 -0.257874 0.166648 0.126208 -0.337687 -0.512721 0.264406 0.294347 0.224645 0.272356 0.066803 0.264404 -0.389063 0.227884 0.236941 0.259706 -0.369338 0.238759 0.229812 0.253659 0.381508 0.417768 -0.065726 -0.768295 0.329362 -0.351172 0.346180 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.446152 -0.434567 -0.422700 -0.413841 -0.409393 -0.101584 -0.026248 -0.007578 -0.005062 0.004727 1.316558 1.113468 1.201035 1.190796 1.135948 1.042520 1.282841 0.243690 1.259046 0.796566 5.419723341772D+02 6.8177 19.2301 -1.1084 20.4330 -46.3865 27.1914 -75.2516 27.8381 -5.1007 -14.2354 -14.9043 58.6736 -43.7693 27.8381 -5.1007 -14.2354 -275.8931 -111.6338 -56.5454 63.0205 -107.7308 -23.0424 -126.6307 -195.8454 -71.5050 -39.9929 -2438.8148 -2298.6257 -408.5416 -531.7753 -84.6000 -1.6813 -187.4807 -8.4043 42.1630 -618.9791 -572.9159 -798.9297 -128.9883 -135.6907 -286.2444 Gaussian 16 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 0 168.94609999999994 AuxInfo=1/0/N:24,26,13,17,22,23,1,6,2,5,3,4,12,11/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,14.4/rA:27nC3C3C3C3C3C3HHHHN4BCHHHCHHHHC2C2C2HC2H/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;s22;s24;s23;s26;/rC:-.6978,1.196,1.0777;.6722,1.0816,.9004;1.4572,2.1416,.4131;.7667,3.3278,.1132;-.5986,3.4633,.2818;-1.3348,2.389,.7679;-1.267,.356,1.4559;1.1625,.1466,1.1444;-1.1048,4.3902,.0396;-2.405,2.4915,.8996;1.5037,4.4947,-.4204;2.9944,1.8946,.2664;1.0888,4.8479,-1.8124;.0849,5.2659,-1.7945;1.792,5.5807,-2.2056;1.1094,3.9419,-2.4146;1.4825,5.6676,.5059;2.1057,6.4534,.0814;.4598,6.0209,.6193;1.881,5.3477,1.4669;2.4928,4.2143,-.4852;3.9793,2.9686,-.2047;3.589,.5411,.5983;4.7643,3.8128,-.5668;5.4831,4.5363,-.8835;4.0845,-.5299,.8509;4.5251,-1.476,1.0727; Me_CCH-H- Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 22 23 24 26 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 24 26 25 27 1.3862 1.3874 1.0829 1.4062 1.0836 1.4049 1.5637 1.3824 1.4797 1.3901 1.0835 1.0832 1.4949 1.4947 1.0301 1.5315 1.5151 1.0876 1.089 1.0881 1.0891 1.0879 1.0884 1.2083 1.2069 1.0679 1.067 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 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.7449 120.0132 120.2419 122.2664 119.3125 118.421 115.8536 117.5257 126.6197 122.8332 119.8715 117.2923 119.3363 121.2033 119.4602 119.9654 120.5183 119.5161 112.5787 112.8476 106.6294 112.8147 105.796 105.4384 123.3831 120.422 116.1947 109.3639 108.4209 108.261 110.087 110.2775 110.3817 108.4486 109.4324 108.1408 110.1365 110.2856 110.3458 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 A40 A41 A42 A43 A44 A45 A46 A47 12 12 22 23 12 12 22 23 22 23 24 26 22 23 24 26 24 26 25 27 24 26 25 27 11 7 13 7 11 7 13 7 -1 -1 -1 -1 -2 -2 -2 -2 180.435 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 181.1989 181.6954 180.1548 179.5736 179.723 180.6913 179.9513 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 0.0789 -179.9905 -179.9745 -0.0438 -0.0023 179.8652 -179.9489 -0.0814 -0.1134 179.5506 179.9553 -0.3806 0.0779 -179.2844 -179.551 1.0867 -177.8534 1.9965 1.77 -178.3802 -0.0077 -179.852 179.3701 -0.4742 115.4004 -115.4835 -0.186 -63.9967 65.1195 -179.5831 -0.0323 -179.9011 179.8148 -0.054 70.5616 -169.3886 -49.6234 -58.5716 61.4782 -178.7566 -173.3515 -53.3017 66.4635 175.6771 -64.156 56.0798 -55.3284 64.8385 -174.9257 59.6669 179.8339 -59.9303 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 Berny optimization. local minimum 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. 0.00290 0.00437 0.00749 0.00974 0.01524 0.01796 0.01843 0.02099 0.02406 0.02603 0.02721 0.02881 0.02891 0.03832 0.04156 0.04437 0.04731 0.04757 0.04826 0.04887 0.04967 0.05168 0.05331 0.05682 0.05804 0.06614 0.07991 0.08548 0.11226 0.11292 0.11970 0.12440 0.12776 0.13014 0.13694 0.14409 0.14532 0.15072 0.16946 0.18057 0.18320 0.18473 0.19163 0.19232 0.19504 0.20905 0.23030 0.26425 0.26746 0.28666 0.30825 0.32236 0.32327 0.34298 0.34725 0.35312 0.35403 0.35451 0.35767 0.36050 0.36423 0.36574 0.36604 0.36747 0.38912 0.40209 0.40450 0.40644 0.43164 0.47212 0.48151 0.51962 0.77388 1.06833 1.07414 Angle between quadratic step and forces= 65.39 degrees. 1 2 0.00006173 0.00000000 0.00000000 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 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 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 2.61954 2.62189 2.04634 2.65726 2.04773 2.65480 2.95505 2.61229 2.79627 2.62688 2.04748 2.04696 2.82490 2.82455 1.94668 2.89418 2.86310 2.05526 2.05797 2.05624 2.05806 2.05582 2.05685 2.28334 2.28063 2.01808 2.01635 2.08994 2.09462 2.09862 2.13395 2.08240 2.06684 2.02203 2.05121 2.20993 2.14384 2.09215 2.04714 2.08281 2.11540 2.08497 2.09379 2.10344 2.08595 1.96487 1.96956 1.86103 1.96899 1.84649 1.84025 2.15344 2.10176 2.02798 1.90876 1.89230 1.88951 1.92138 1.92471 1.92652 1.89279 1.90996 1.88741 1.92224 1.92485 1.92590 3.14919 3.16252 3.17118 3.14429 3.13415 3.13676 3.15366 3.14074 0.00138 -3.14143 -3.14115 -0.00077 -0.00004 3.13924 -3.14070 -0.00142 -0.00198 3.13375 3.14081 -0.00664 0.00136 -3.12910 -3.13376 0.01897 -3.10413 0.03485 0.03089 -3.11332 -0.00013 -3.13901 3.13060 -0.00828 2.01412 -2.01557 -0.00325 -1.11695 1.13655 -3.13432 -0.00056 -3.13987 3.13836 -0.00094 1.23153 -2.95639 -0.86609 -1.02227 1.07300 -3.11989 -3.02555 -0.93029 1.16001 3.06614 -1.11973 0.97878 -0.96566 1.13165 -3.05303 1.04138 3.13869 -1.04598 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00005 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00007 0.00008 0.00008 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 0.00008 0.00008 0.00006 0.00008 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00005 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00007 0.00008 0.00008 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 0.00008 0.00008 0.00006 0.00008 0.00007 2.61954 2.62189 2.04634 2.65726 2.04773 2.65480 2.95505 2.61229 2.79627 2.62688 2.04749 2.04696 2.82490 2.82456 1.94668 2.89418 2.86310 2.05526 2.05796 2.05624 2.05806 2.05582 2.05685 2.28334 2.28063 2.01808 2.01635 2.08994 2.09462 2.09862 2.13395 2.08240 2.06684 2.02203 2.05121 2.20993 2.14384 2.09215 2.04714 2.08281 2.11539 2.08498 2.09379 2.10344 2.08595 1.96486 1.96957 1.86103 1.96900 1.84648 1.84024 2.15344 2.10176 2.02797 1.90876 1.89231 1.88950 1.92138 1.92470 1.92652 1.89278 1.90996 1.88740 1.92226 1.92484 1.92590 3.14918 3.16253 3.17118 3.14429 3.13413 3.13672 3.15367 3.14074 0.00138 -3.14142 -3.14115 -0.00077 -0.00005 3.13922 -3.14070 -0.00143 -0.00197 3.13376 3.14082 -0.00663 0.00135 -3.12909 -3.13377 0.01897 -3.10411 0.03488 0.03091 -3.11328 -0.00013 -3.13900 3.13058 -0.00829 2.01407 -2.01559 -0.00328 -1.11698 1.13654 -3.13433 -0.00056 -3.13985 3.13836 -0.00094 1.23160 -2.95631 -0.86602 -1.02222 1.07305 -3.11984 -3.02550 -0.93023 1.16007 3.06620 -1.11966 0.97885 -0.96560 1.13173 -3.05295 1.04145 3.13877 -1.04591 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000327 0.000062 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.864230e-10 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 22 23 24 26 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 24 26 25 27 1.3862 1.3874 1.0829 1.4062 1.0836 1.4049 1.5637 1.3824 1.4797 1.3901 1.0835 1.0832 1.4949 1.4947 1.0301 1.5315 1.5151 1.0876 1.089 1.0881 1.0891 1.0879 1.0884 1.2083 1.2069 1.0679 1.067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.7449 120.0132 120.2419 122.2664 119.3125 118.421 115.8536 117.5257 126.6197 122.8332 119.8715 117.2923 119.3363 121.2033 119.4602 119.9654 120.5183 119.5161 112.5787 112.8476 106.6294 112.8147 105.796 105.4384 123.3831 120.422 116.1947 109.3639 108.4209 108.261 110.087 110.2775 110.3817 108.4486 109.4324 108.1408 110.1365 110.2856 110.3458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 12 12 22 23 12 12 22 22 23 24 26 22 23 24 24 26 25 27 24 26 25 11 7 13 7 11 7 13 -1 -1 -1 -1 -2 -2 -2 180.435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.1989 181.6954 180.1548 179.5736 179.723 180.6913 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 0.0789 -179.9905 -179.9745 -0.0438 -0.0023 179.8652 -179.9489 -0.0814 -0.1134 179.5506 179.9553 -0.3806 0.0779 -179.2844 -179.551 1.0867 -177.8534 1.9965 1.77 -178.3802 -0.0077 -179.852 179.3701 -0.4742 115.4004 -115.4835 -0.186 -63.9967 65.1195 -179.5831 -0.0323 -179.9011 179.8148 -0.054 70.5616 -169.3886 -49.6234 -58.5716 61.4782 -178.7566 -173.3515 -53.3017 66.4635 175.6771 -64.156 56.0798 -55.3284 64.8385 -174.9257 59.6669 179.8339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.386203 0.000000 2.445415 1.406159 0.000000 2.760354 2.381974 1.404859 0.000000 2.404992 2.769510 2.447546 1.382366 0.000000 1.387443 2.398956 2.825301 2.392948 1.390087 0.000000 1.082878 2.143798 3.420148 3.843217 3.388298 2.147330 0.000000 2.136951 1.083613 2.145212 3.367498 3.853103 3.377397 2.458376 0.000000 3.383167 3.852957 3.429195 2.153320 1.083482 2.141907 4.278589 4.936529 0.000000 2.150511 3.384891 3.908478 3.373121 2.142274 1.083203 2.482903 4.276228 2.456624 0.000000 4.239376 3.753009 2.496784 1.479722 2.444663 3.728635 5.322227 4.633731 2.650795 4.586202 0.000000 3.844239 2.540668 1.563747 2.653257 3.920515 4.386028 4.684163 2.679923 4.804425 5.469065 3.074844 0.000000 4.988149 4.660270 3.523195 2.474434 3.024963 4.310250 6.034025 5.554393 2.907202 5.011494 1.494874 4.083510 0.000000 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5.522898 4.057402 4.671932 4.383520 4.001636 5.449376 4.376932 3.033848 2.275929 4.663132 1.067924 0.000000 5.089290 3.774000 3.772455 5.141346 6.180712 6.155953 5.458031 3.013620 7.196822 7.158612 5.789976 2.721788 6.707346 7.522355 7.206709 6.285812 6.730436 7.298930 7.490312 6.307243 5.179395 3.655770 1.206856 4.618512 5.534480 0.000000 5.866757 4.627736 4.789006 6.174350 7.160669 7.026377 6.087071 3.734319 8.196072 7.987401 6.856276 3.788711 7.754018 8.566779 8.247075 7.292621 7.785273 8.349382 8.540247 7.328715 6.239977 4.656630 2.273860 5.542250 6.394731 1.067006 0.000000 0.8164563 0.6660851 0.3971819 1 -544.356603037 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.99D-14 1.19D-09 XBig12= 9.55D+01 5.22D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.99D-14 1.19D-09 XBig12= 1.06D+01 6.05D-01. 81 vectors produced by pass 2 Test12= 1.99D-14 1.19D-09 XBig12= 4.45D-01 2.12D-01. 81 vectors produced by pass 3 Test12= 1.99D-14 1.19D-09 XBig12= 5.39D-03 1.05D-02. 81 vectors produced by pass 4 Test12= 1.99D-14 1.19D-09 XBig12= 4.90D-05 7.32D-04. 81 vectors produced by pass 5 Test12= 1.99D-14 1.19D-09 XBig12= 3.00D-07 4.34D-05. 80 vectors produced by pass 6 Test12= 1.99D-14 1.19D-09 XBig12= 1.94D-09 3.72D-06. 31 vectors produced by pass 7 Test12= 1.99D-14 1.19D-09 XBig12= 1.19D-11 3.51D-07. 3 vectors produced by pass 8 Test12= 1.99D-14 1.19D-09 XBig12= 8.33D-14 3.78D-08. 2 vectors produced by pass 9 Test12= 1.99D-14 1.19D-09 XBig12= 6.12D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 602 with 84 vectors. Isotropic polarizability for W= 0.000000 175.42 Bohr**3. 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2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10441 0.88466 0.23738 0.22962 0.17234 0.75838 0.53200 0.52158 0.43786 0.45958 0.18002 0.22321 0.33530 0.32103 0.06493 0.02090 0.00863 0.00424 0.00902 0.00703 0.01703 0.02034 1.10450 0.88461 0.23938 0.22735 0.16513 0.76439 0.53391 0.52064 0.41959 0.46229 0.17776 0.25631 0.31386 -0.08341 0.12439 0.08058 0.00719 0.00518 0.01089 0.00561 0.01766 0.02006 1.10441 0.88477 0.23830 0.22046 0.17608 0.74916 0.55370 0.50844 0.45104 0.46154 0.22397 0.21014 0.36600 -0.13347 -0.01263 -0.19286 -0.03023 0.00564 0.00524 0.00992 0.01627 0.01746 1.10453 0.88460 0.23413 0.20214 0.18774 0.75691 0.52694 0.48270 0.47160 0.43328 0.17040 0.13470 0.33256 -0.10459 0.01068 -0.05724 0.01557 0.00647 0.01436 0.01287 0.02438 0.02906 1.10435 0.88466 0.23374 0.23014 0.18075 0.75330 0.52185 0.52066 0.45365 0.44295 0.14172 0.26727 0.34605 0.07851 -0.03443 0.15263 0.00407 0.00534 0.01050 0.00581 0.01855 0.01562 1.10446 0.88464 0.23612 0.23135 0.16725 0.76335 0.53298 0.52423 0.42581 0.45725 0.27372 0.16991 0.30934 0.23869 0.17654 -0.04897 0.00686 0.00592 0.00576 0.01035 0.02089 0.01628 0.27068 0.48722 -0.00021 -0.04665 0.00719 0.01089 0.00648 0.27085 0.47791 0.00835 -0.07685 0.00704 0.01291 0.00544 0.27096 0.48330 0.02437 -0.02881 0.00689 0.01247 0.00618 0.27065 0.48577 -0.00501 -0.04828 0.01508 0.00428 0.00514 1.09541 0.89597 0.27601 0.25596 0.25334 0.85886 0.63061 0.60364 0.60121 0.67404 0.41705 0.38582 0.38000 -0.42165 0.08946 -0.07397 -0.02617 0.00939 0.00493 0.00922 0.00770 0.00638 1.13265 0.85373 0.20782 0.18947 0.06573 0.66604 0.44092 0.41025 0.18118 0.19833 -0.06015 -0.09369 0.05215 0.13399 0.06432 0.12002 0.04732 0.01058 0.01887 0.01695 0.03890 0.04020 1.10439 0.88481 0.23013 0.23252 0.17328 0.74214 0.54254 0.54760 0.43767 0.53142 0.33181 0.33746 0.14154 0.09466 0.01163 0.03143 -0.04121 0.01691 0.00825 0.01292 0.00754 0.00961 0.27080 0.46587 0.00721 0.00621 0.01277 0.00625 0.00300 0.27003 0.46833 0.00515 -0.00226 0.00802 0.00907 0.00472 0.26938 0.47054 -0.01740 -0.00405 0.00466 0.01077 0.00640 1.10439 0.88481 0.23535 0.19145 0.20904 0.74235 0.55178 0.47173 0.50419 0.52942 0.35142 0.19607 0.26499 0.07056 0.01172 0.00523 -0.01043 0.00969 0.00643 0.01796 0.01072 0.01046 0.26998 0.46904 0.00759 -0.00720 0.00774 0.00919 0.00490 0.27066 0.46507 0.00637 0.00598 0.01283 0.00490 0.00437 0.26931 0.47008 -0.01240 -0.00242 0.00591 0.00385 0.01200 0.25808 0.38191 -0.00886 -0.05954 0.03034 0.00952 0.00705 1.10466 0.88363 0.22145 0.22257 0.19133 0.76750 0.47213 0.46260 0.45448 0.67206 0.23015 0.22480 0.34735 -0.45810 -0.06920 -0.13233 -0.04830 0.00371 0.00373 0.00599 0.01437 0.00763 1.10461 0.88370 0.19506 0.25711 0.18729 0.76848 0.44112 0.49047 0.45014 0.63132 0.31244 0.13072 0.35819 -0.06810 -0.06999 -0.02414 -0.01607 0.00288 0.00166 0.00666 0.01105 0.01114 1.10478 0.88302 0.22350 0.23190 0.17584 0.78624 0.46298 0.46883 0.41169 0.62719 0.24735 0.25738 0.28081 0.31947 0.12253 0.10545 0.02539 0.00445 0.00586 0.00551 0.00936 0.00876 0.25786 0.47530 -0.01805 -0.07294 0.01103 0.01083 0.00662 1.10477 0.88303 0.20558 0.25842 0.16743 0.78865 0.46053 0.47939 0.39988 0.62283 0.30822 0.20180 0.28281 -0.04514 0.06234 0.11596 0.02119 0.00371 0.00231 0.00865 0.00952 0.00929 0.25896 0.47843 -0.02162 -0.09056 0.00840 0.01408 0.00614 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 C C C C C C H H H H N B C H H H C H H H H C C C H C H -0.549517 -0.257874 0.166648 0.126208 -0.337688 -0.512721 0.264406 0.294347 0.224645 0.272356 0.066803 0.264404 -0.389063 0.227884 0.236941 0.259706 -0.369338 0.238759 0.229812 0.253659 0.381508 0.417768 -0.065725 -0.768296 0.329362 -0.351173 0.346181 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 22 23 24 26 C C C C C C N B C C C C C C -0.285112 0.036474 0.166648 0.126208 -0.113042 -0.240365 0.448310 0.264404 0.335468 0.352891 0.417768 -0.065725 -0.438934 -0.004993 1.00000 210.063 -6.919 202.719 -13.991 -32.041 113.469 190.502 -3.447 194.749 -11.460 -28.038 116.833 -21.7708 -17.7281 -11.0907 -0.0005 -0.0003 0.0003 48.8889 82.9138 105.4980 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.2832 82.1382 104.5235 118.8223 133.5409 143.7454 196.5730 203.2461 254.4892 274.3879 280.6459 325.2250 349.9174 362.4621 388.4473 435.7387 446.0930 521.0596 535.2808 563.5612 613.3572 639.6300 667.5153 728.5185 774.4227 779.8443 784.8337 802.5957 807.2755 817.2275 922.0482 934.2527 968.8062 1014.9990 1028.5756 1047.1700 1074.8830 1084.3119 1103.7144 1137.4832 1166.3640 1189.9932 1203.2377 1229.3089 1262.4390 1288.6675 1311.9221 1340.4686 1445.4861 1458.9864 1466.7791 1482.0270 1492.5053 1502.2347 1513.7551 1521.2967 1527.4293 1546.4319 1640.8792 1684.6330 2171.7802 2183.2748 3083.1346 3092.3974 3181.9669 3195.3727 3200.9989 3207.2593 3208.8357 3212.3147 3221.2711 3231.6656 3294.1608 3446.5982 3455.0952 4.6597 3.0256 3.4898 3.9902 3.6790 4.0073 4.1370 3.9808 1.4243 1.7771 4.6048 1.1849 3.6337 3.7392 5.6767 4.1176 3.7351 4.2823 6.2633 3.1553 3.7180 6.2252 6.0557 1.2981 4.1144 2.1128 1.8191 1.2925 1.3301 1.3002 1.3572 3.5597 6.4191 1.4046 2.0887 1.3413 3.0249 1.1526 3.2015 3.3418 1.5850 1.9597 1.1292 1.6282 3.1288 1.8169 2.0061 3.2643 1.1637 1.1685 1.4591 1.1629 1.0535 1.8944 1.0795 1.0576 1.2169 1.6450 5.1954 5.4310 5.8027 5.8299 1.0341 1.0318 1.1071 1.1085 1.1084 1.0927 1.1025 1.0921 1.0943 1.0995 1.0799 1.1651 1.1652 0.0056 0.0120 0.0225 0.0332 0.0387 0.0488 0.0942 0.0969 0.0543 0.0788 0.2137 0.0738 0.2621 0.2894 0.5047 0.4606 0.4379 0.6850 1.0573 0.5904 0.8241 1.5006 1.5898 0.4059 1.4538 0.7570 0.6602 0.4905 0.5107 0.5116 0.6798 1.8306 3.5498 0.8526 1.3020 0.8666 2.0591 0.7984 2.2978 2.5476 1.2704 1.6351 0.9632 1.4497 2.9380 1.7777 2.0343 3.4558 1.4325 1.4654 1.8495 1.5049 1.3826 2.5188 1.4574 1.4422 1.6728 2.3178 8.2418 9.0812 16.1255 16.3731 5.7916 5.8136 6.6042 6.6683 6.6916 6.6222 6.6881 6.6399 6.6901 6.7652 6.9045 8.1541 8.1952 0.9090 0.1766 1.3969 1.7554 7.0366 1.9546 5.3733 5.4301 0.9451 1.4857 0.1463 0.4646 1.1917 0.4061 1.1119 0.3138 0.2761 4.1071 19.8935 22.5646 3.3486 60.3576 8.5516 51.6285 0.3118 10.7454 48.7870 39.3543 38.6823 38.1600 0.4603 35.9432 94.6725 0.1680 20.3722 0.2234 81.2038 2.8700 129.9190 41.3655 54.9410 4.5243 1.2275 20.3525 380.9138 19.9696 18.6020 24.3280 2.3260 5.6688 14.2460 9.3799 0.3107 35.9758 12.5622 26.3908 35.0463 32.1871 13.8672 118.4182 145.9287 251.6339 1.3681 7.3213 0.1357 5.1118 11.0351 0.5579 0.4743 1.9516 2.5988 4.3314 622.2219 82.8983 60.2609 0.02 0.04 0.11 0.01 0.03 0.09 0.00 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.06 0.02 0.05 0.15 0.02 0.04 0.12 -0.01 -0.02 -0.05 0.01 0.02 0.06 -0.01 -0.03 -0.08 0.00 0.01 0.04 -0.03 -0.13 -0.10 -0.04 -0.15 -0.12 -0.05 -0.14 -0.15 -0.01 -0.16 -0.04 0.00 0.04 -0.16 0.04 -0.02 -0.20 0.01 0.08 -0.20 -0.03 0.09 -0.13 -0.01 -0.03 -0.06 0.02 0.05 0.17 -0.02 -0.04 -0.12 0.04 0.09 0.30 0.06 0.12 0.41 -0.04 -0.08 -0.29 -0.05 -0.12 -0.43 0.00 0.02 0.05 0.01 0.04 0.12 0.01 0.03 0.09 0.00 0.01 0.02 -0.01 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