Gaussian 16 GINC-IRENE4646 PENASFRA me_indole_hydride AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 168.94609999999994 -1 1 AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4/rA:31nC3C3C3C3C3C3C3C3HHHNHB4CHHHCHHHCHHHCHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s14;/rC:-1.1461,-1.353,-.0529;-2.478,-1.2868,-.1953;-1.8505,.9292,-.1424;-1.9134,2.3041,-.1591;-3.1736,2.8948,-.3025;-4.2961,2.0671,-.4103;-4.2059,.6783,-.3875;-2.9528,.0934,-.25;-1.0242,2.919,-.0672;-5.2731,2.5281,-.5136;-5.0973,.068,-.4722;-.6621,.0879,.0075;-3.1091,-2.1596,-.2843;-.023,-2.5179,-.0184;.1275,.3736,1.2398;-.5198,.1957,2.0962;.9759,-.3057,1.2561;.4587,1.4105,1.2162;.2015,-3.0707,1.511;.5101,-2.3138,2.2443;-.718,-3.5287,1.9021;.9734,-3.8507,1.5238;-.4831,-3.7281,-1.0137;-1.4218,-4.1966,-.6827;-.6366,-3.4037,-2.0513;.2703,-4.5258,-1.0342;-3.3117,4.3933,-.3683;-2.5079,4.8916,.1774;-3.2734,4.7401,-1.4056;-4.2638,4.7206,.0538;1.0159,-1.976,-.4384; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_indole_hydride.log nprocshared=128 mem=30GB chk=me_indole_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=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=2,16=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=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_indole_hydride 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 19 23 31 16 17 18 20 21 22 24 25 26 28 29 30 1.3411 1.5213 1.6185 1.4605 1.0808 1.3765 1.3875 1.4637 1.3991 1.085 1.3988 1.5063 1.3919 1.0853 1.3898 1.0836 1.4912 1.6417 1.6331 1.2447 1.0881 1.087 1.0888 1.0981 1.0992 1.0975 1.1002 1.0979 1.0974 1.0919 1.0944 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 19 19 23 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 15 19 23 31 23 31 31 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 105.8655 136.6335 117.3942 111.9314 123.2826 124.767 124.3631 127.769 107.8615 117.6533 121.8429 120.5036 118.7437 120.469 120.775 122.4901 118.5822 118.9276 118.6824 120.4935 120.8239 107.9416 133.9914 118.0657 106.3831 112.5023 113.8579 110.9232 108.9569 104.9893 110.9004 110.2925 110.6199 107.701 107.8174 109.0072 110.5085 110.7105 110.9811 115.366 110.9384 110.2686 106.5397 106.5274 106.744 111.8825 113.3555 110.8965 106.9074 106.3688 107.0394 111.3891 110.6982 111.1866 107.6512 108.1804 107.5746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 31 31 31 1 1 1 19 19 19 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 8 13 8 13 3 15 3 15 19 23 31 19 23 31 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 0.5012 178.9798 -175.4432 3.0354 -1.1147 124.2037 175.7498 -58.9318 -89.2622 33.0924 151.6111 95.1323 -142.5132 -23.9944 0.3335 179.8857 -178.1181 1.434 -0.4163 179.711 -179.3774 0.7498 179.8152 0.1803 -1.0476 179.3175 -179.5707 55.9429 1.3303 -123.1562 0.4862 -178.251 -179.6392 1.6235 -0.3586 179.5234 178.3746 -1.7434 -28.3077 91.4352 -149.0512 152.981 -87.2762 32.2374 0.1197 179.9229 -179.762 0.0413 -179.5388 -0.0217 0.6586 -179.8242 -60.8115 58.4544 179.0183 60.3223 179.5882 -59.8479 -58.5906 62.6571 -179.3003 -179.808 -58.5603 59.4823 57.2959 178.5436 -63.4138 -62.865 58.12 178.5523 59.5033 -179.5117 -59.0794 -177.7901 -56.8051 63.6272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 52 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00004080 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 R28 R29 R30 R31 R32 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 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 2.60865 2.63926 3.07144 2.70503 2.04208 2.63789 2.67729 2.59213 2.62863 2.05306 2.66032 2.85290 2.62242 2.05427 2.64494 2.05270 2.72486 3.11510 3.09715 2.35638 2.07176 2.05643 2.06903 2.07770 2.08059 2.07919 2.08171 2.07652 2.07756 2.06545 2.07026 2.06847 1.86173 2.26668 2.15457 1.90368 2.17230 2.20719 2.13317 2.27382 1.87620 2.07517 2.11015 2.09786 2.08173 2.10772 2.09369 2.12661 2.07252 2.08405 2.08880 2.09461 2.09978 1.85212 2.37018 2.06088 1.93102 2.19591 2.15626 1.92716 1.92049 1.88306 1.92659 1.90064 1.90514 1.94685 1.89521 1.92384 1.90164 1.89607 1.89960 1.99200 1.94052 1.94025 1.85796 1.86126 1.86481 1.95362 1.97139 1.94513 1.86223 1.85819 1.86659 1.94136 1.94401 1.94487 1.87757 1.88099 1.87167 -0.00423 3.13244 3.11631 -0.03020 0.00756 -3.13146 -3.11467 0.02950 -1.94430 0.18672 2.26362 1.17312 -2.97904 -0.90215 -0.00038 3.13952 -3.13693 0.00297 -0.00650 3.13131 3.13324 -0.01213 -3.13812 0.00480 0.00495 -3.13531 3.13540 -0.00871 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2.59214 2.62863 2.05306 2.66032 2.85290 2.62241 2.05427 2.64495 2.05270 2.72485 3.11510 3.09715 2.35638 2.07176 2.05643 2.06903 2.07770 2.08060 2.07919 2.08170 2.07652 2.07756 2.06544 2.07027 2.06846 1.86173 2.26668 2.15458 1.90368 2.17229 2.20720 2.13317 2.27382 1.87619 2.07517 2.11015 2.09786 2.08173 2.10775 2.09366 2.12661 2.07252 2.08405 2.08880 2.09460 2.09978 1.85212 2.37018 2.06088 1.93102 2.19591 2.15625 1.92716 1.92047 1.88306 1.92658 1.90063 1.90518 1.94685 1.89521 1.92384 1.90165 1.89606 1.89960 1.99203 1.94051 1.94025 1.85796 1.86125 1.86481 1.95359 1.97139 1.94516 1.86221 1.85819 1.86661 1.94134 1.94402 1.94487 1.87758 1.88100 1.87166 -0.00422 3.13245 3.11631 -0.03021 0.00754 -3.13149 -3.11467 0.02948 -1.94425 0.18675 2.26367 1.17315 -2.97903 -0.90211 -0.00039 3.13952 -3.13693 0.00298 -0.00649 3.13129 3.13327 -0.01213 -3.13811 0.00481 0.00494 -3.13532 3.13539 -0.00870 -0.00782 3.13127 0.00447 -3.12626 -3.13334 0.01913 -0.00100 3.13766 3.12981 -0.01471 -0.16033 1.93413 -2.25971 2.99221 -1.19652 0.89282 -0.00066 3.13863 -3.13931 -0.00002 -3.14092 -0.00116 0.00298 -3.14045 -1.84039 0.25546 2.33490 1.30408 -2.88325 -0.80381 -1.03365 1.06826 -3.13966 3.12214 -1.05914 1.01613 1.03089 3.13279 -1.07512 -1.09735 1.00500 3.10694 1.03400 3.13635 -1.04489 3.12250 -1.05833 1.04361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.000186 0.000041 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.591113e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 19 23 31 16 17 18 20 21 22 24 25 26 28 29 30 1.3804 1.3966 1.6253 1.4314 1.0806 1.3959 1.4168 1.3717 1.391 1.0864 1.4078 1.5097 1.3877 1.0871 1.3996 1.0862 1.4419 1.6484 1.6389 1.2469 1.0963 1.0882 1.0949 1.0995 1.101 1.1003 1.1016 1.0988 1.0994 1.093 1.0955 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 19 19 23 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 15 19 23 31 23 31 31 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 106.6694 129.8715 123.4479 109.0728 124.4637 126.4628 122.2215 130.2802 107.4982 118.8984 120.9026 120.1986 119.2742 120.7633 119.9596 121.8457 118.7468 119.4072 119.6793 120.0121 120.3085 106.1185 135.8014 118.08 110.6391 125.8162 123.5446 110.4179 110.0358 107.8912 110.3853 108.8988 109.1567 111.5461 108.5877 110.228 108.956 108.6367 108.8393 114.1331 111.1835 111.1684 106.4534 106.6422 106.8459 111.9344 112.9523 111.4477 106.6977 106.4666 106.9477 111.2317 111.3833 111.4326 107.5771 107.7729 107.2391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 31 31 31 1 1 1 19 19 19 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 8 13 8 13 3 15 3 15 19 23 31 19 23 31 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 -0.2425 179.4757 178.5513 -1.7305 0.433 -179.4192 -178.4575 1.6903 -111.4003 10.6984 129.6957 67.2147 -170.6865 -51.6893 -0.0219 179.8814 -179.733 0.1703 -0.3724 179.4108 179.5216 -0.6952 -179.8012 0.2752 0.2835 -179.6401 179.645 -0.4988 -0.449 179.4072 0.2562 -179.1194 -179.5286 1.0959 -0.0565 179.7748 179.3242 -0.8446 -9.1877 110.816 -129.4734 171.441 -68.5553 51.1553 -0.0399 179.8291 -179.8701 -0.001 -179.9597 -0.065 0.1716 -179.9337 -105.4482 14.6345 133.778 74.7177 -165.1995 -46.056 -59.2236 61.2059 -179.8889 178.8836 -60.6868 58.2184 59.0657 179.4953 -61.5995 -62.8734 57.5849 178.0149 59.2446 179.703 -59.867 178.9068 -60.6348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 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 6 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 6 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 1 No pseudopotential on this center. 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 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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 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 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|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10477 0.88448 0.23576 0.20780 0.16187 0.77521 0.53558 0.49064 0.40666 0.50203 0.18491 0.11194 0.28501 0.27428 0.02166 -0.11017 0.04501 0.01005 0.01099 0.01553 0.02619 0.01673 1.10427 0.88478 0.22639 0.21767 0.20346 0.73542 0.51223 0.50033 0.49369 0.47070 0.21867 0.20900 0.41003 -0.90221 0.05756 -0.04551 0.06408 0.00506 0.00807 0.00843 0.01611 0.01683 1.10438 0.88471 0.21200 0.23679 0.19085 0.75531 0.49872 0.52675 0.47845 0.37954 0.10949 0.06519 0.31765 0.59337 0.03267 0.60022 0.21289 0.00978 0.01461 0.01820 0.02419 0.03024 1.10435 0.88471 0.22389 0.22905 0.18964 0.74727 0.50967 0.51933 0.46738 0.44806 0.24925 0.20868 0.37877 0.21601 0.22031 0.52603 0.01113 0.00426 0.00815 0.01126 0.01622 0.01763 1.10441 0.88492 0.22855 0.21772 0.18560 0.75167 0.52024 0.51221 0.46128 0.40082 0.21951 0.20478 0.34472 -0.38363 -0.10974 0.00998 -0.09925 0.00777 0.01174 0.01109 0.02179 0.02035 1.10436 0.88477 0.21904 0.23319 0.18825 0.74744 0.50305 0.52221 0.46497 0.45757 0.26836 0.16875 0.36801 0.36428 0.12241 -0.21434 0.04075 0.00612 0.00540 0.01164 0.01535 0.01901 1.10440 0.88473 0.22274 0.23320 0.18154 0.75164 0.51029 0.52558 0.45058 0.44662 0.24211 0.16614 0.35907 0.17359 -0.00962 -0.09327 0.05764 0.00406 0.00815 0.01185 0.01610 0.01976 1.10436 0.88474 0.22763 0.22993 0.18344 0.75456 0.51631 0.52870 0.46357 0.39445 0.20788 0.20905 0.34647 -0.73754 -0.27625 -0.07326 -0.03552 0.00685 0.01070 0.01560 0.01792 0.02625 0.27245 0.49394 0.08321 -0.02245 0.01012 0.00736 0.00800 0.27339 0.49865 0.06327 -0.02295 0.01165 0.00621 0.00689 0.27277 0.50127 0.05382 -0.03234 0.01014 0.00706 0.00751 1.09527 0.89600 0.25115 0.25395 0.29587 0.84141 0.58149 0.58661 0.66271 0.67343 0.35069 0.35201 0.53467 -0.34007 -0.11995 -0.17081 -0.09412 0.00379 0.00559 0.00690 0.01015 0.01253 0.27215 0.49492 0.08340 -0.03899 0.00649 0.01122 0.00851 1.13184 0.85543 0.16164 0.16322 0.16535 0.58265 0.37274 0.37418 0.37930 0.17877 0.16196 0.13383 0.10246 -0.00809 0.01186 -0.06848 -0.00390 0.02816 0.01826 0.02089 0.01676 0.02804 1.10432 0.88494 0.19671 0.22569 0.21712 0.73616 0.48129 0.53236 0.51842 0.47227 0.21018 0.33343 0.31113 0.18498 0.00453 -0.00109 0.01910 0.01774 0.01231 0.00788 0.01085 0.01486 0.27280 0.48597 0.03843 -0.01667 0.00343 0.00505 0.01256 0.27095 0.45631 0.04967 0.05794 0.00760 0.01080 0.00505 0.27302 0.48538 0.08059 0.00665 0.00462 0.01066 0.00627 1.10438 0.88492 0.20413 0.20406 0.22666 0.73364 0.48174 0.48143 0.53307 0.51226 0.34512 0.34081 0.40751 0.05066 0.02298 0.00251 -0.00790 0.00421 0.00906 0.00827 0.00393 0.00985 0.27196 0.49097 0.12467 0.01307 0.00610 0.00948 0.00826 0.27055 0.48950 0.10363 -0.00771 0.01026 0.00549 0.00750 0.27089 0.49189 0.11207 0.00226 0.00775 0.00906 0.00654 1.10436 0.88492 0.20595 0.22075 0.20981 0.73271 0.48715 0.51932 0.49448 0.51868 0.35143 0.39994 0.35464 0.04525 0.01424 0.00302 0.00221 0.01306 0.00396 0.00230 0.00496 0.01092 0.27077 0.49060 0.11375 -0.00293 0.01032 0.00655 0.00649 0.27137 0.48809 0.11098 0.00661 0.00546 0.00636 0.01161 0.27114 0.49223 0.10854 -0.01043 0.00817 0.00981 0.00548 1.10426 0.88502 0.21817 0.20978 0.21655 0.73304 0.51550 0.51231 0.51407 0.47989 0.34793 0.22673 0.34561 0.07676 0.03473 -0.01314 0.01914 0.00572 0.00860 0.01248 0.01101 0.00781 0.27204 0.48629 0.06534 -0.00909 0.00929 0.00594 0.00739 0.27059 0.48706 0.04702 -0.00125 0.00515 0.00655 0.01083 0.27115 0.48549 0.06062 0.00543 0.01064 0.00494 0.00696 0.25963 0.53255 0.37037 0.04888 0.00566 0.00220 0.00284 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 C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H H -0.196923 0.584932 -1.295991 -1.191051 0.473478 -0.500588 -0.266880 0.994157 0.147376 0.162881 0.179768 0.310732 0.162301 0.193143 -0.495186 0.198432 0.141689 0.132815 -0.563314 0.075485 0.120775 0.099531 -0.584068 0.104435 0.099513 0.115056 -0.471971 0.162808 0.174037 0.154762 -0.222134 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 47 48 49 50 51 52 53 54 55 56 O O O O O V V V V V -0.284196 -0.272386 -0.262672 -0.227155 -0.199404 0.072203 0.082812 0.085284 0.095251 0.096888 1.387982 1.118164 0.989932 1.364281 1.223748 0.118887 0.108682 0.127260 0.332243 0.174618 5.446277003026D+02 5.3753 8.9507 0.6864 10.4633 -108.1007 -125.3203 -99.9389 4.2035 -0.2427 2.5993 3.0193 -14.2004 11.1811 4.2035 -0.2427 2.5993 521.1691 119.5058 -1.6520 176.9736 -5.8366 -5.1253 169.8234 18.0963 3.7117 -0.3780 -3361.1994 -3760.3629 -497.2425 716.0907 -157.9277 638.5287 30.0598 -228.5056 74.9821 -1133.2235 -648.4495 -696.6626 17.8454 -81.5882 239.2369 0 -547.1911707 5.926E-9 1.847E-5 2.2447583,-10.5576127,8.3128544,3.1251823,-0.1804166,1.9325013 C01 [X(C12H17B1N1)] -1.3049474 3.6663929 0.2663712 0.000016665 -0.000022831 0.000000367 -0.000010349 0.000010754 0.000012120 -0.000045890 -0.000014015 0.000021587 -0.000036539 0.000028762 -0.000022442 0.000081641 0.000019555 0.000044641 -0.000026648 -0.000023272 -0.000044784 -0.000015835 0.000024397 -0.000030842 0.000045772 0.000002851 -0.000031881 -0.000011448 -0.000000998 0.000016386 -0.000002631 -0.000000704 0.000004778 0.000002838 -0.000004661 -0.000005180 -0.000015582 0.000018821 -0.000008040 0.000003095 0.000003163 -0.000010738 -0.000007280 0.000000415 0.000013969 0.000019263 0.000007638 0.000012489 0.000001107 0.000006514 0.000008343 0.000013193 -0.000003926 0.000016806 -0.000016793 -0.000012664 0.000017895 -0.000003555 -0.000008155 0.000001894 -0.000004209 -0.000014634 -0.000001593 -0.000000161 0.000001804 -0.000003332 -0.000004028 0.000006748 -0.000001781 -0.000001273 0.000009683 -0.000011815 0.000014160 -0.000003158 -0.000021214 0.000022878 0.000002508 -0.000006079 0.000012514 -0.000000532 -0.000005260 -0.000014826 -0.000013187 0.000026316 0.000015051 -0.000001126 0.000006542 -0.000013906 -0.000007921 -0.000000595 -0.000024966 -0.000009255 -0.000000579 0.000007740 -0.000002575 0.000002024 168.94609999999994 AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4/rA:31nC3C3C3C3C3C3C3C3HHHNHB4CHHHCHHHCHHHCHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s14;/rC:-1.122,-1.2963,-.1299;-2.4074,-1.2802,-.6328;-1.8885,.8432,.003;-2.0367,2.213,.2272;-3.2347,2.826,-.1246;-4.2645,2.0507,-.6905;-4.1191,.6881,-.9097;-2.92,.0546,-.5638;-1.2347,2.7955,.6721;-5.1985,2.5378,-.9589;-4.9344,.1179,-1.3458;-.823,.0147,.2477;-2.9246,-2.1476,-1.0173;-.0921,-2.5396,.0579;.4235,.466,.815;.3287,.6639,1.8891;1.1739,-.3073,.6628;.7554,1.3834,.3181;.1381,-2.859,1.6586;.5432,-2.0129,2.2321;-.8066,-3.1433,2.1475;.8355,-3.6982,1.8001;-.668,-3.8669,-.712;-1.6249,-4.2073,-.2855;-.8421,-3.6988,-1.7839;.0287,-4.7135,-.6294;-3.4331,4.3084,.081;-2.6142,4.7406,.6616;-3.4784,4.8417,-.8749;-4.3665,4.517,.6133;.999,-2.2133,-.4498; Gaussian 16 GINC-IRENE4646 PENASFRA me_indole_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 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 0 168.94609999999994 AuxInfo=1/0/N:27,19,23,15,6,7,4,2,5,8,3,1,14,12/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4/rA:31nC3C3C3C3C3C3C3C3HHHNHB4CHHHCHHHCHHHCHHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s5;s27;s27;s27;s14;/rC:-1.122,-1.2963,-.1299;-2.4074,-1.2802,-.6328;-1.8885,.8432,.003;-2.0367,2.213,.2272;-3.2347,2.826,-.1246;-4.2645,2.0507,-.6905;-4.1191,.6881,-.9097;-2.92,.0546,-.5638;-1.2347,2.7955,.6721;-5.1985,2.5378,-.9589;-4.9344,.1179,-1.3458;-.823,.0147,.2477;-2.9246,-2.1476,-1.0173;-.0921,-2.5396,.0579;.4235,.466,.815;.3287,.6639,1.8891;1.1739,-.3073,.6628;.7554,1.3834,.3181;.1381,-2.859,1.6586;.5432,-2.0129,2.2321;-.8066,-3.1433,2.1475;.8355,-3.6982,1.8001;-.668,-3.8669,-.712;-1.6249,-4.2073,-.2855;-.8421,-3.6988,-1.7839;.0287,-4.7135,-.6294;-3.4331,4.3084,.081;-2.6142,4.7406,.6616;-3.4784,4.8417,-.8749;-4.3665,4.517,.6133;.999,-2.2133,-.4498; me_indole_hydride 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 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 2 12 14 8 13 4 8 12 5 9 6 27 7 10 8 11 15 19 23 31 16 17 18 20 21 22 24 25 26 28 29 30 1.3804 1.3966 1.6253 1.4314 1.0806 1.3959 1.4168 1.3717 1.391 1.0864 1.4078 1.5097 1.3877 1.0871 1.3996 1.0862 1.4419 1.6484 1.6389 1.2469 1.0963 1.0882 1.0949 1.0995 1.101 1.1003 1.1016 1.0988 1.0994 1.093 1.0955 1.0946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 1 19 19 23 12 12 12 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 5 5 5 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 12 14 14 8 13 13 8 12 12 5 9 9 6 27 27 7 10 10 8 11 11 3 7 7 3 15 15 19 23 31 23 31 31 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 106.6694 129.8715 123.4479 109.0728 124.4637 126.4628 122.2215 130.2802 107.4982 118.8984 120.9026 120.1986 119.2742 120.7633 119.9596 121.8457 118.7468 119.4072 119.6793 120.0121 120.3085 106.1185 135.8014 118.08 110.6391 125.8162 123.5446 110.4179 110.0358 107.8912 110.3853 108.8988 109.1567 111.5461 108.5877 110.228 108.956 108.6367 108.8393 114.1331 111.1835 111.1684 106.4534 106.6422 106.8459 111.9344 112.9523 111.4477 106.6977 106.4666 106.9477 111.2317 111.3833 111.4326 107.5771 107.7729 107.2391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 27 27 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 31 31 31 1 1 1 19 19 19 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 27 27 27 27 27 27 7 7 7 7 8 8 8 8 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 8 13 8 13 3 15 3 15 19 23 31 19 23 31 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 27 6 27 7 10 7 10 28 29 30 28 29 30 8 11 8 11 2 3 2 3 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 -0.2425 179.4757 178.5513 -1.7305 0.433 -179.4192 -178.4575 1.6903 -111.4003 10.6984 129.6957 67.2147 -170.6865 -51.6893 -0.0219 179.8814 -179.733 0.1703 -0.3724 179.4108 179.5216 -0.6952 -179.8012 0.2752 0.2835 -179.6401 179.645 -0.4988 -0.449 179.4072 0.2562 -179.1194 -179.5286 1.0959 -0.0565 179.7748 179.3242 -0.8446 -9.1877 110.816 -129.4734 171.441 -68.5553 51.1553 -0.0399 179.8291 -179.8701 -0.001 -179.9597 -0.065 0.1716 -179.9337 -105.4482 14.6345 133.778 74.7177 -165.1995 -46.056 -59.2236 61.2059 -179.8889 178.8836 -60.6868 58.2184 59.0657 179.4953 -61.5995 -62.8734 57.5849 178.0149 59.2446 179.703 -59.867 178.9068 -60.6348 59.7952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00058 0.00219 0.00255 0.00431 0.01015 0.01060 0.01239 0.01598 0.01678 0.01695 0.01925 0.01956 0.02089 0.02699 0.03053 0.03272 0.03416 0.03546 0.03767 0.04036 0.04095 0.04120 0.04377 0.04584 0.05724 0.05894 0.06042 0.06336 0.09720 0.09872 0.10015 0.10143 0.10223 0.10850 0.11025 0.11467 0.11607 0.11990 0.12290 0.13140 0.13749 0.14341 0.14529 0.14698 0.15057 0.17079 0.17422 0.17709 0.17805 0.18731 0.19310 0.19589 0.19771 0.20076 0.20908 0.21846 0.24333 0.25287 0.29554 0.31683 0.31878 0.32032 0.32180 0.32318 0.32429 0.32931 0.33042 0.33116 0.33182 0.33609 0.33754 0.34337 0.35151 0.35451 0.35666 0.35759 0.36794 0.37622 0.39043 0.39715 0.40735 0.42290 0.44273 0.47123 0.49396 0.51328 Angle between quadratic step and forces= 81.74 degrees. 1 2 3 0.01450443 0.00032063 0.00000014 0.00030934 0.00000030 0.00000028 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 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 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 2.60865 2.63926 3.07144 2.70503 2.04208 2.63789 2.67729 2.59213 2.62863 2.05306 2.66032 2.85290 2.62242 2.05427 2.64494 2.05270 2.72486 3.11510 3.09715 2.35638 2.07176 2.05643 2.06903 2.07770 2.08059 2.07919 2.08171 2.07652 2.07756 2.06545 2.07026 2.06847 1.86173 2.26668 2.15457 1.90368 2.17230 2.20719 2.13317 2.27382 1.87620 2.07517 2.11015 2.09786 2.08173 2.10772 2.09369 2.12661 2.07252 2.08405 2.08880 2.09461 2.09978 1.85212 2.37018 2.06088 1.93102 2.19591 2.15626 1.92716 1.92049 1.88306 1.92659 1.90064 1.90514 1.94685 1.89521 1.92384 1.90164 1.89607 1.89960 1.99200 1.94052 1.94025 1.85796 1.86126 1.86481 1.95362 1.97139 1.94513 1.86223 1.85819 1.86659 1.94136 1.94401 1.94487 1.87757 1.88099 1.87167 -0.00423 3.13244 3.11631 -0.03020 0.00756 -3.13146 -3.11467 0.02950 -1.94430 0.18672 2.26362 1.17312 -2.97904 -0.90215 -0.00038 3.13952 -3.13693 0.00297 -0.00650 3.13131 3.13324 -0.01213 -3.13812 0.00480 0.00495 -3.13531 3.13540 -0.00871 -0.00784 3.13125 0.00447 -3.12622 -3.13336 0.01913 -0.00099 3.13766 3.12980 -0.01474 -0.16036 1.93410 -2.25974 2.99221 -1.19652 0.89283 -0.00070 3.13861 -3.13932 -0.00002 -3.14089 -0.00114 0.00300 -3.14044 -1.84042 0.25542 2.33487 1.30407 -2.88328 -0.80383 -1.03365 1.06824 -3.13965 3.12211 -1.05918 1.01610 1.03089 3.13278 -1.07511 -1.09735 1.00505 3.10695 1.03401 3.13641 -1.04488 3.12251 -1.05828 1.04362 0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00004 -0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00003 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00007 0.00027 -0.00005 -0.00001 0.00025 -0.00027 0.00001 -0.00032 -0.00001 0.00030 -0.00012 -0.00025 0.00003 0.00025 0.00001 0.00005 -0.00018 0.00008 0.00010 -0.00002 -0.00007 0.00014 0.00003 0.00001 -0.00000 0.00002 0.00008 0.00004 -0.00006 -0.00023 0.00029 -0.00013 -0.00027 0.00039 0.00004 0.00014 -0.00017 0.00010 -0.00017 0.00006 -0.00009 0.00003 0.00007 0.00004 0.00087 -0.00089 0.00004 -0.00019 0.00015 -0.00006 0.00009 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00034 -0.00035 -0.00004 0.00031 0.00021 0.00066 -0.00011 -0.00106 -0.00022 -0.00019 0.00035 0.00059 -0.00033 -0.00020 -0.00044 0.00035 0.00004 -0.00008 -0.00001 0.00016 0.00081 -0.00031 -0.00053 0.00021 -0.00009 -0.00008 0.00011 -0.00040 -0.00005 0.00053 0.00007 -0.00023 0.00005 0.00037 -0.00039 -0.00007 -0.00040 0.00173 0.00001 0.00215 0.00664 0.00765 0.00667 0.00613 0.00714 0.00616 0.00030 -0.00009 -0.00003 -0.00042 0.00145 0.00165 -0.00014 0.00006 -0.00181 -0.00150 -0.00054 -0.00023 0.00200 -0.00008 0.00059 -0.00148 -0.00054 -0.00321 -0.00073 -0.00340 -0.00029 0.00015 0.00237 0.00281 0.05010 0.05058 0.04998 0.04740 0.04788 0.04728 0.00022 0.00069 -0.00022 0.00025 0.00107 0.00064 0.00060 0.00017 -0.01552 -0.01504 -0.01519 -0.01312 -0.01264 -0.01279 -0.00133 -0.00149 -0.00104 -0.00214 -0.00230 -0.00184 -0.00117 -0.00133 -0.00088 0.00160 0.00224 0.00154 0.00220 0.00284 0.00213 0.00181 0.00244 0.00174 0.00010 0.00007 0.00027 -0.00005 -0.00001 0.00025 -0.00027 0.00001 -0.00032 -0.00001 0.00030 -0.00012 -0.00025 0.00003 0.00025 0.00001 0.00005 -0.00018 0.00008 0.00010 -0.00002 -0.00007 0.00014 0.00003 0.00001 -0.00000 0.00002 0.00008 0.00004 -0.00006 -0.00023 0.00029 -0.00013 -0.00027 0.00039 0.00004 0.00014 -0.00017 0.00010 -0.00017 0.00006 -0.00009 0.00003 0.00007 0.00004 0.00087 -0.00089 0.00004 -0.00019 0.00015 -0.00006 0.00009 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00034 -0.00036 -0.00004 0.00031 0.00021 0.00066 -0.00011 -0.00106 -0.00022 -0.00019 0.00035 0.00059 -0.00033 -0.00020 -0.00044 0.00035 0.00004 -0.00008 -0.00001 0.00016 0.00081 -0.00031 -0.00053 0.00021 -0.00009 -0.00008 0.00011 -0.00040 -0.00005 0.00053 0.00007 -0.00023 0.00005 0.00037 -0.00039 -0.00007 -0.00040 0.00173 0.00001 0.00215 0.00664 0.00765 0.00667 0.00613 0.00714 0.00616 0.00030 -0.00009 -0.00003 -0.00042 0.00145 0.00165 -0.00014 0.00006 -0.00181 -0.00150 -0.00054 -0.00023 0.00200 -0.00008 0.00059 -0.00148 -0.00054 -0.00321 -0.00073 -0.00340 -0.00029 0.00015 0.00237 0.00281 0.05010 0.05058 0.04998 0.04740 0.04788 0.04728 0.00022 0.00069 -0.00022 0.00025 0.00107 0.00064 0.00060 0.00017 -0.01552 -0.01504 -0.01519 -0.01312 -0.01264 -0.01279 -0.00133 -0.00149 -0.00104 -0.00214 -0.00230 -0.00184 -0.00117 -0.00133 -0.00088 0.00160 0.00224 0.00154 0.00220 0.00284 0.00213 0.00181 0.00244 0.00174 2.60874 2.63933 3.07171 2.70498 2.04207 2.63814 2.67702 2.59214 2.62831 2.05305 2.66062 2.85278 2.62217 2.05430 2.64519 2.05271 2.72491 3.11492 3.09724 2.35648 2.07174 2.05636 2.06917 2.07773 2.08060 2.07918 2.08172 2.07660 2.07761 2.06539 2.07003 2.06875 1.86160 2.26641 2.15496 1.90372 2.17244 2.20702 2.13327 2.27365 1.87626 2.07508 2.11018 2.09793 2.08176 2.10859 2.09280 2.12665 2.07233 2.08420 2.08874 2.09470 2.09975 1.85215 2.37017 2.06087 1.93102 2.19625 2.15590 1.92712 1.92080 1.88326 1.92724 1.90053 1.90409 1.94663 1.89502 1.92420 1.90223 1.89574 1.89941 1.99156 1.94087 1.94030 1.85788 1.86125 1.86497 1.95443 1.97108 1.94460 1.86244 1.85810 1.86651 1.94147 1.94360 1.94481 1.87811 1.88106 1.87144 -0.00418 3.13281 3.11592 -0.03027 0.00715 -3.12972 -3.11466 0.03165 -1.93766 0.19437 2.27029 1.17925 -2.97190 -0.89599 -0.00008 3.13943 -3.13696 0.00256 -0.00505 3.13295 3.13311 -0.01208 -3.13993 0.00330 0.00441 -3.13554 3.13740 -0.00878 -0.00724 3.12976 0.00393 -3.12943 -3.13410 0.01572 -0.00127 3.13781 3.13217 -0.01193 -0.11026 1.98468 -2.20976 3.03961 -1.14863 0.94011 -0.00047 3.13930 -3.13954 0.00023 -3.13982 -0.00049 0.00359 -3.14026 -1.85593 0.24038 2.31968 1.29096 -2.89592 -0.81662 -1.03498 1.06675 -3.14069 3.11997 -1.06148 1.01426 1.02972 3.13145 -1.07599 -1.09574 1.00729 3.10848 1.03621 3.13925 -1.04275 3.12432 -1.05583 1.04536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.097157 0.014506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.195139e-06 0.000000 1.380436 0.000000 2.276552 2.276462 0.000000 3.644093 3.616537 1.395914 0.000000 4.632199 4.219408 2.400042 1.391011 0.000000 4.625169 3.814006 2.753998 2.414926 1.407779 0.000000 3.678191 2.623120 2.415155 2.820392 2.443196 1.387726 0.000000 2.290421 1.431441 1.416759 2.462671 2.823615 2.410029 1.399642 0.000000 4.171225 4.437272 2.164874 1.086435 2.153035 3.404550 3.906803 3.446788 0.000000 5.657398 4.740639 3.841018 3.392598 2.153041 1.087071 2.142184 3.393286 4.293954 0.000000 4.244198 2.974671 3.409248 3.906479 3.422557 2.147945 1.086244 2.161813 4.992889 2.464821 0.000000 1.396637 2.227615 1.371698 2.511181 3.722716 4.107248 3.557751 2.248869 2.843046 5.193005 4.410607 0.000000 2.182120 1.080624 3.325591 4.620847 5.062619 4.419044 3.078949 2.248413 5.490396 5.208426 3.046321 3.269907 0.000000 1.625335 2.724703 3.830598 5.137842 6.220884 6.248197 5.250860 3.887579 5.490620 7.272543 5.699196 2.663581 3.054928 0.000000 2.527199 3.627537 2.479244 3.074049 4.453640 5.172509 4.864065 3.639902 2.863036 6.248672 5.787643 1.441934 4.625739 3.142071 0.000000 3.165937 4.198324 2.916424 3.279734 4.629037 5.447510 5.255227 4.116079 2.910255 6.494080 6.201862 2.107661 5.189959 3.713886 1.096330 0.000000 2.622552 3.930824 3.337248 4.104792 5.465673 6.080130 5.610724 4.289015 3.927991 7.164679 6.444156 2.064880 4.796621 2.636723 1.088217 1.777993 0.000000 3.302425 4.242892 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3.299725 2.715901 2.687913 7.903059 7.914991 8.366675 8.672704 0.000000 1.6118037 0.3911304 0.3291525 1 -547.191170741 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.98D-14 1.04D-09 XBig12= 1.05D+02 3.77D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.98D-14 1.04D-09 XBig12= 1.07D+01 5.09D-01. 93 vectors produced by pass 2 Test12= 1.98D-14 1.04D-09 XBig12= 2.76D-01 7.18D-02. 93 vectors produced by pass 3 Test12= 1.98D-14 1.04D-09 XBig12= 3.16D-03 7.52D-03. 93 vectors produced by pass 4 Test12= 1.98D-14 1.04D-09 XBig12= 2.66D-05 5.82D-04. 93 vectors produced by pass 5 Test12= 1.98D-14 1.04D-09 XBig12= 1.93D-07 4.10D-05. 93 vectors produced by pass 6 Test12= 1.98D-14 1.04D-09 XBig12= 1.28D-09 2.66D-06. 41 vectors produced by pass 7 Test12= 1.98D-14 1.04D-09 XBig12= 7.53D-12 1.74D-07. 3 vectors produced by pass 8 Test12= 1.98D-14 1.04D-09 XBig12= 4.51D-14 1.61D-08. 2 vectors produced by pass 9 Test12= 1.98D-14 1.04D-09 XBig12= 2.76D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 697 with 96 vectors. Isotropic polarizability for W= 0.000000 211.18 Bohr**3. 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0.51226 0.34512 0.34081 0.40751 0.05066 0.02298 0.00251 -0.00790 0.00421 0.00906 0.00827 0.00393 0.00985 0.27196 0.49097 0.12467 0.01307 0.00610 0.00948 0.00826 0.27055 0.48950 0.10363 -0.00771 0.01026 0.00549 0.00750 0.27089 0.49189 0.11207 0.00226 0.00775 0.00906 0.00654 1.10436 0.88492 0.20595 0.22075 0.20981 0.73271 0.48715 0.51932 0.49448 0.51868 0.35143 0.39994 0.35464 0.04525 0.01424 0.00302 0.00221 0.01306 0.00396 0.00230 0.00496 0.01092 0.27077 0.49060 0.11375 -0.00293 0.01032 0.00655 0.00649 0.27137 0.48809 0.11098 0.00661 0.00546 0.00636 0.01161 0.27114 0.49223 0.10854 -0.01043 0.00817 0.00981 0.00548 1.10426 0.88502 0.21817 0.20978 0.21655 0.73304 0.51550 0.51231 0.51407 0.47989 0.34793 0.22673 0.34561 0.07676 0.03473 -0.01314 0.01914 0.00572 0.00860 0.01248 0.01101 0.00781 0.27204 0.48629 0.06534 -0.00909 0.00929 0.00594 0.00739 0.27059 0.48706 0.04702 -0.00125 0.00515 0.00655 0.01083 0.27115 0.48549 0.06062 0.00543 0.01064 0.00494 0.00696 0.25963 0.53255 0.37037 0.04888 0.00566 0.00220 0.00284 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 C C C C C C C C H H H N H B C H H H C H H H C H H H C H H H H -0.196923 0.584931 -1.295991 -1.191051 0.473478 -0.500588 -0.266880 0.994157 0.147377 0.162881 0.179768 0.310732 0.162301 0.193143 -0.495186 0.198432 0.141689 0.132815 -0.563314 0.075485 0.120775 0.099531 -0.584069 0.104435 0.099513 0.115056 -0.471971 0.162808 0.174037 0.154762 -0.222134 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 12 14 15 19 23 27 C C C C C C C C N B C C C C -0.196923 0.747233 -1.295991 -1.043674 0.473478 -0.337707 -0.087112 0.994157 0.310732 -0.028991 -0.022250 -0.267523 -0.265064 0.019636 -1.00000 221.112 -41.501 259.230 28.558 4.342 153.206 206.951 -19.530 217.197 22.398 6.535 151.298 -38.4118 -0.0007 -0.0005 -0.0003 9.5511 18.2617 41.4829 58.7995 78.5464 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.5373 51.6225 78.2040 112.6803 134.6017 168.8324 183.3094 218.9924 235.0175 246.6538 260.5519 272.2577 310.0021 337.2631 374.3096 383.0543 445.3307 467.8066 546.4575 563.3996 595.5230 622.8897 680.6458 715.9979 744.9342 749.2960 758.9986 778.1509 795.8563 813.9945 823.8769 848.9107 865.0549 920.4541 947.6914 956.4904 965.8577 1008.0231 1022.2419 1061.5909 1064.1357 1116.7170 1127.7559 1152.0208 1156.4159 1162.8269 1191.8073 1229.7047 1262.0592 1290.9514 1301.8947 1324.3725 1346.9857 1379.7592 1412.7672 1422.4551 1451.6333 1468.8682 1476.7176 1483.7021 1484.7258 1486.7806 1489.0587 1502.3414 1506.4118 1525.8422 1533.0450 1538.8304 1633.2469 1677.9891 2210.6591 2971.9314 2975.6044 3017.9379 3028.9032 3030.5188 3033.6856 3040.9001 3045.5385 3075.7194 3089.3410 3114.5871 3155.5951 3171.5260 3172.6927 3179.8671 3241.4949 1.4430 1.3463 3.3255 1.8291 3.2494 3.4014 1.9179 1.0664 1.0926 2.9605 2.3450 2.6255 3.4960 2.6553 3.1454 3.3369 3.1664 3.2713 3.1116 3.6202 4.9241 3.3169 2.7249 4.1171 1.7770 1.5565 1.3261 2.4795 1.6080 2.9202 1.6252 3.8870 1.4649 1.5390 2.1823 1.3269 2.5021 1.9183 1.5397 1.4990 1.6335 1.8805 1.8672 1.3233 1.3296 1.5832 1.6248 2.3770 2.2503 1.2762 1.2715 2.2438 3.6056 3.9466 1.2984 6.3736 1.2577 1.0543 1.0598 1.0592 1.0528 1.0574 1.1887 1.1216 1.0751 3.8518 3.8955 3.2398 6.7022 6.8021 1.0810 1.0366 1.0360 1.0416 1.0977 1.0370 1.0975 1.0988 1.0991 1.1014 1.1001 1.1013 1.0867 1.0915 1.0953 1.0945 1.0941 0.0011 0.0021 0.0120 0.0137 0.0347 0.0571 0.0380 0.0301 0.0356 0.1061 0.0938 0.1147 0.1979 0.1780 0.2596 0.2885 0.3700 0.4218 0.5475 0.6770 1.0289 0.7582 0.7438 1.2435 0.5810 0.5149 0.4501 0.8846 0.6001 1.1400 0.6500 1.6504 0.6459 0.7682 1.1548 0.7152 1.3752 1.1484 0.9480 0.9954 1.0898 1.3817 1.3992 1.0348 1.0476 1.2613 1.3598 2.1178 2.1118 1.2531 1.2697 2.3188 3.8544 4.4267 1.5269 7.5982 1.5615 1.3403 1.3616 1.3738 1.3673 1.3771 1.5529 1.4915 1.4374 5.2837 5.3941 4.5201 10.5335 11.2843 3.1126 5.3941 5.4046 5.5896 5.9333 5.6112 5.9509 5.9864 6.0064 6.1389 6.1860 6.2946 6.3756 6.4686 6.4961 6.5208 6.7731 0.3404 0.7115 0.1376 0.5909 0.8185 1.6467 1.6899 0.0367 0.2218 2.1344 1.5196 4.9477 1.2456 2.6054 1.4953 2.9254 4.8846 4.4265 5.0997 5.2931 5.1045 12.0931 3.8231 2.8553 3.7003 19.5131 3.9240 0.1113 1.1358 1.2280 62.6974 0.1344 10.3599 5.0368 5.9672 1.0403 6.1870 13.2121 24.8472 2.3295 53.8210 45.0321 53.2034 8.8728 6.7461 130.6409 45.1287 12.5810 29.9724 41.1190 38.3998 41.1746 48.0837 3.8007 1.2068 59.6392 7.4633 0.9980 0.8386 0.4864 10.4186 2.0354 13.7403 6.1788 20.6662 170.1052 35.8637 23.4491 2.0309 5.4847 546.0738 96.4203 106.7418 93.5756 56.9019 103.1358 166.1688 111.0182 156.2877 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