Orca 6.0.1 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 14s9p3d1f 5s1p 11s6p2d1f 5s3p2d1f 5s3p2d1f 5s5p2d1f 3s1p 5s3p2d1f 0 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 C O C C C C S H C C C C C C N O C C H H H H H H H H H H H H H H H 1 2 1 1 1 1 3 4 1 1 1 1 1 1 5 2 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 234.2095999999999 AuxInfo=1/0/N:11,1,4,18,5,17,13,9,10,3,6,12,14,15,16,2,7,8/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,15.1,18.2/rA:33nCOC3C3C3C3SH2C3C3CCCC3NO1C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;;s9;s10;s8s10;s12;s13;s9s14;s14;s6;s3s17;s1;s1;s1;s4;s5;s9;s11;s11;s11;s12;s18;s15;s17;s13;s13;/rC:4.8345,-6.1878,3.0256;4.1454,-5.4224,4.002;4.8669,-4.5507,4.7442;6.2464,-4.3871,4.6368;6.8875,-3.4482,5.4354;6.1817,-2.6682,6.3475;6.999,-1.4351,7.3064;6.6479,-.3334,6.2678;4.4264,-.5953,4.1409;4.9199,.2992,5.0396;4.0152,.996,6.0099;6.3283,.4804,5.1312;7.2063,-.063,4.0338;6.5925,-1.1505,3.1845;5.2409,-1.3019,3.2766;7.2548,-1.8255,2.4145;4.7982,-2.8607,6.4574;4.1477,-3.7863,5.6673;5.3193,-5.5372,2.2943;4.0819,-6.7965,2.5328;5.582,-6.8328,3.4919;6.8263,-4.9675,3.9339;7.9576,-3.3124,5.336;3.3721,-.8193,4.0602;4.27,.6999,7.0317;2.971,.7448,5.8294;4.1326,2.079,5.9456;6.6773,1.3996,5.5961;3.0771,-3.9299,5.7424;4.8263,-2.0058,2.6802;4.2331,-2.2642,7.1632;7.477,.7379,3.3343;8.1509,-.4508,4.4227; Method DFT(GTOs) Exchange M062X Correlation M062X PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.540000 ScalDFX 0.460000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 RI-approximation to the Coulomb term is turned on functions 1011 RIJ-COSX (HFX calculated with COS-X)) on IntName input HFTyp UHF Charge 0 Mult 2 NEL 133 Dim 629 ENuc 1370.1725313995 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 5.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. 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-0.000873 -0.000521 -0.005297 -0.003740 0.001062 0.002138 -0.005331 -0.006461 0.002315 0.004726 0.001823 -0.032833 -0.026059 -0.035349 234.2095999999999 AuxInfo=1/0/N:11,1,4,18,5,17,13,9,10,3,6,12,14,15,16,2,7,8/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,15.1,18.2/rA:33nCOC3C3C3C3SH2C3C3CCCC3NO1C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;;s9;s10;s8s10;s12;s13;s9s14;s14;s6;s3s17;s1;s1;s1;s4;s5;s9;s11;s11;s11;s12;s18;s15;s17;s13;s13;/rC:4.8345,-6.1878,3.0256;4.1454,-5.4224,4.002;4.8669,-4.5507,4.7442;6.2464,-4.3871,4.6368;6.8875,-3.4482,5.4354;6.1817,-2.6682,6.3475;6.999,-1.4351,7.3064;6.6479,-.3334,6.2678;4.4264,-.5953,4.1409;4.9199,.2992,5.0396;4.0152,.996,6.0099;6.3283,.4804,5.1312;7.2063,-.063,4.0338;6.5925,-1.1505,3.1845;5.2409,-1.3019,3.2766;7.2548,-1.8255,2.4145;4.7982,-2.8607,6.4574;4.1477,-3.7863,5.6673;5.3193,-5.5372,2.2943;4.0819,-6.7965,2.5328;5.582,-6.8328,3.4919;6.8263,-4.9675,3.9339;7.9576,-3.3124,5.336;3.3721,-.8193,4.0602;4.27,.6999,7.0317;2.971,.7448,5.8294;4.1326,2.079,5.9456;6.6773,1.3996,5.5961;3.0771,-3.9299,5.7424;4.8263,-2.0058,2.6802;4.2331,-2.2642,7.1632;7.477,.7379,3.3343;8.1509,-.4508,4.4227; Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM C O S H N 2.0400 1.8240 2.1600 1.3200 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 2765 Cavity Volume 2042.8264 Cavity Surface-area 1023.2223 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1108.34169924825824 1370.17253139950162 -2478.48788013427748 -4236.83474681723419 1758.34686668295694 -0.02634546087547 -2212.76521267450426 1104.42351342624579 2.00354772039383 67.000023929606 66.000027737350 133.000051666956 -60.674852480699 0.769201 0.5 0.750000 0.019201 0 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2445.8401 -535.0368 -533.6403 -402.6253 -290.0573 -288.6999 -288.1598 -287.9654 -287.5133 -287.2677 -287.1904 -287.1788 -287.0468 -287.0336 -286.8822 -286.8432 -286.5556 -224.2435 -167.6923 -167.6016 -167.5164 -32.6393 -32.1536 -29.0909 -26.4011 -25.3772 -23.9011 -23.7245 -23.2337 -22.0703 -21.5285 -20.7687 -20.2712 -19.3875 -19.0758 -18.0298 -16.9084 -16.6920 -15.7544 -15.5875 -15.3772 -15.3273 -15.0361 -14.4476 -14.0142 -13.8890 -13.7522 -13.5733 -13.3697 -13.2154 -13.1018 -12.7812 -12.6406 -11.9463 -11.8963 -11.7609 -11.4218 -11.2544 -11.0208 -10.7526 -10.5618 -9.5237 -8.7141 -8.6095 -8.0703 -7.6481 -6.0338 0.2644 0.2931 0.8854 1.6306 1.8834 2.2197 2.2854 2.3638 2.7198 3.0545 3.2814 UP 0 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2445.7537 -535.0322 -533.6255 -402.6089 -290.0574 -288.6952 -288.0993 -287.9656 -287.5181 -287.2176 -287.1879 -287.1715 -287.0408 -287.0300 -286.8829 -286.8456 -286.5547 -224.2158 -167.5786 -167.4865 -167.4597 -32.6254 -32.1062 -28.9758 -26.3804 -25.2302 -23.8253 -23.6211 -23.2210 -21.9896 -21.4226 -20.6047 -20.0526 -19.3044 -19.0610 -17.9865 -16.8125 -16.6716 -15.6353 -15.4310 -15.3675 -15.1633 -14.9838 -14.3941 -13.9544 -13.8184 -13.6441 -13.4933 -13.3195 -13.1794 -12.8977 -12.6854 -12.5581 -11.8714 -11.7840 -11.6632 -11.3365 -10.9639 -10.9075 -10.7443 -10.3447 -9.4850 -8.6323 -8.1525 -7.8675 -7.3606 -2.2339 0.3324 0.3806 1.0531 1.6311 1.9286 2.2494 2.3371 2.4924 2.7749 3.0880 DOWN 0.0000000 1.0000000 0 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 C O C C C C S H C C C C C C N O C C H H H H H H H H H H H H H H H -0.301839 -0.307032 0.330069 -0.298744 -0.181913 -0.012977 -0.312159 0.158718 -0.040826 0.020240 -0.468017 -0.328403 -0.296846 0.272962 -0.257229 -0.439866 -0.140521 -0.277193 0.163286 0.169275 0.167884 0.197823 0.188944 0.212579 0.157727 0.161335 0.173794 0.224337 0.175534 0.293749 0.194678 0.197742 0.202892 -0.000402 0.004815 0.031699 -0.009867 0.021264 -0.011189 0.288863 -0.048325 0.341706 -0.124631 -0.005357 0.462379 -0.043849 0.019305 0.033851 0.029955 0.021360 -0.016319 0.000357 -0.000009 0.000421 -0.000589 -0.001337 -0.016838 -0.002838 0.000167 -0.001956 -0.015003 0.000262 -0.002471 0.000390 0.028846 0.015341 0 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 C O C C C C S H C C C C C C N O C C H H H H H H H H H H H H H H H -0.319054 0.222925 -0.262369 -0.141354 -0.149311 -0.447601 0.215694 0.137175 -0.143217 -0.236978 -0.254714 -0.194990 -0.209435 -0.423978 0.197914 0.019170 -0.144586 -0.124122 0.115093 0.119969 0.115623 0.160274 0.154291 0.159474 0.133506 0.135473 0.135121 0.159080 0.157585 0.218252 0.154381 0.176282 0.164426 0.000353 0.005729 0.016533 0.003203 0.014131 0.006488 0.251513 0.017410 0.242082 0.006260 -0.004019 0.279913 0.027647 0.020617 0.046304 0.024232 0.017378 -0.003086 0.000188 -0.000023 0.000208 -0.000041 -0.000342 -0.000229 -0.001763 -0.000227 -0.001283 0.002096 0.000019 0.000178 0.000005 0.018242 0.010283 0 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 C O C C C C S H C C C C C C N O C C H H H H H H H H H H H H H H H 6.3018 8.3070 5.6699 6.2987 6.1819 6.0130 16.3122 0.8413 6.0408 5.9798 6.4680 6.3284 6.2968 5.7270 7.2572 8.4399 6.1405 6.2772 0.8367 0.8307 0.8321 0.8022 0.8111 0.7874 0.8423 0.8387 0.8262 0.7757 0.8245 0.7063 0.8053 0.8023 0.7971 6.0000 8.0000 6.0000 6.0000 6.0000 6.0000 16.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3018 -0.3070 0.3301 -0.2987 -0.1819 -0.0130 -0.3122 0.1587 -0.0408 0.0202 -0.4680 -0.3284 -0.2968 0.2730 -0.2572 -0.4399 -0.1405 -0.2772 0.1633 0.1693 0.1679 0.1978 0.1889 0.2126 0.1577 0.1613 0.1738 0.2243 0.1755 0.2937 0.1947 0.1977 0.2029 3.8238 2.0196 3.7578 3.8733 3.8211 3.7435 2.0691 1.0140 3.8135 3.6616 3.8255 3.5724 3.7002 4.2090 3.1422 2.0412 3.7964 3.9726 0.9459 0.9595 0.9429 0.9636 0.9720 0.9485 0.9602 0.9581 0.9437 0.9450 0.9744 0.9226 0.9552 0.9501 0.9601 3.8238 2.0196 3.7573 3.8732 3.8209 3.7426 1.9783 1.0097 3.7266 3.6511 3.8255 3.4324 3.6991 4.2085 3.1399 2.0404 3.7956 3.9724 0.9459 0.9595 0.9429 0.9636 0.9720 0.9482 0.9602 0.9581 0.9437 0.9447 0.9744 0.9226 0.9552 0.9493 0.9598 0.0000 0.0000 0.0005 0.0001 0.0002 0.0009 0.0908 0.0043 0.0869 0.0105 0.0001 0.1400 0.0011 0.0006 0.0024 0.0008 0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 0.0009 0.0003 0.9054 0.9614 0.9684 0.9638 1.0867 1.3175 1.3329 1.4301 0.9369 1.3238 0.9444 1.0013 1.2833 0.6564 0.3686 1.5472 1.0993 0.9489 0.9568 1.1134 0.9477 0.9833 0.9631 0.9044 0.9524 0.9748 0.9173 0.9748 1.1648 1.9971 0.8846 1.5086 0.9510 0.9627 0 1 0 18 0 19 0 20 1 2 2 3 2 17 3 4 3 21 4 5 4 22 5 6 5 16 6 7 7 11 8 9 8 14 8 23 9 10 9 11 10 24 10 25 10 26 11 12 11 27 12 13 12 31 12 32 13 14 13 15 14 29 16 17 16 30 17 28 -0.002146097 -1108.343845345395 -5.157631622 3.302803868 -1.854827754 3.129799699 -2.511469719 0.618329980 -2.658986501 1.529794316 -1.129192185 SCF 2.257829257 5.738945890 298.15 1.00 250.34 -1108.34384535 0.26327313 0.01395196 0.00141627 0.00141627 -1108.06378771 0.01678450 0.26327313 0.28005763 -1108.06378771 0.00094421 -1108.06284350 0.00065446 0.02458583 0.01564036 0.02017086 0.06105150 -1108.06284350 -0.06105150 -1108.12389501 0.21995034 Orca 6.0.1 RELEASE 1 2 3 4 5 16s8p4d2f1g 16s9p4d2f1g 21s15p5d2f1g 7s4p2d1f 16s8p4d2f1g 8s4p4d2f1g 8s5p4d2f1g 10s7p5d2f1g 4s4p2d1f 8s4p4d2f1g 0 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 C O C C C C S H C C C C C C N O C C H H H H H H H H H H H H H H H 1 2 1 1 1 1 3 4 1 1 1 1 1 1 5 2 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 234.2095999999999 AuxInfo=1/0/N:11,1,4,18,5,17,13,9,10,3,6,12,14,15,16,2,7,8/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,15.1,18.2/rA:33nCOC3C3C3C3SH2C3C3CCCC3NO1C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;;s9;s10;s8s10;s12;s13;s9s14;s14;s6;s3s17;s1;s1;s1;s4;s5;s9;s11;s11;s11;s12;s18;s15;s17;s13;s13;/rC:4.8345,-6.1878,3.0256;4.1454,-5.4224,4.002;4.8669,-4.5507,4.7442;6.2464,-4.3871,4.6368;6.8875,-3.4482,5.4354;6.1817,-2.6682,6.3475;6.999,-1.4351,7.3064;6.6479,-.3334,6.2678;4.4264,-.5953,4.1409;4.9199,.2992,5.0396;4.0152,.996,6.0099;6.3283,.4804,5.1312;7.2063,-.063,4.0338;6.5925,-1.1505,3.1845;5.2409,-1.3019,3.2766;7.2548,-1.8255,2.4145;4.7982,-2.8607,6.4574;4.1477,-3.7863,5.6673;5.3193,-5.5372,2.2943;4.0819,-6.7965,2.5328;5.582,-6.8328,3.4919;6.8263,-4.9675,3.9339;7.9576,-3.3124,5.336;3.3721,-.8193,4.0602;4.27,.6999,7.0317;2.971,.7448,5.8294;4.1326,2.079,5.9456;6.6773,1.3996,5.5961;3.0771,-3.9299,5.7424;4.8263,-2.0058,2.6802;4.2331,-2.2642,7.1632;7.477,.7379,3.3343;8.1509,-.4508,4.4227; Method DFT(GTOs) Exchange M062X Correlation M062X PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.540000 ScalDFX 0.460000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 RI-approximation to the Coulomb term is turned on functions 1011 RIJ-COSX (HFX calculated with COS-X)) on IntName input_job2 HFTyp UHF Charge 0 Mult 2 NEL 133 Dim 1621 ENuc 1370.1725313995 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-13 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 234.2095999999999 AuxInfo=1/0/N:11,1,4,18,5,17,13,9,10,3,6,12,14,15,16,2,7,8/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,15.1,18.2/rA:33nCOC3C3C3C3SH2C3C3CCCC3NO1C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;;s9;s10;s8s10;s12;s13;s9s14;s14;s6;s3s17;s1;s1;s1;s4;s5;s9;s11;s11;s11;s12;s18;s15;s17;s13;s13;/rC:4.8345,-6.1878,3.0256;4.1454,-5.4224,4.002;4.8669,-4.5507,4.7442;6.2464,-4.3871,4.6368;6.8875,-3.4482,5.4354;6.1817,-2.6682,6.3475;6.999,-1.4351,7.3064;6.6479,-.3334,6.2678;4.4264,-.5953,4.1409;4.9199,.2992,5.0396;4.0152,.996,6.0099;6.3283,.4804,5.1312;7.2063,-.063,4.0338;6.5925,-1.1505,3.1845;5.2409,-1.3019,3.2766;7.2548,-1.8255,2.4145;4.7982,-2.8607,6.4574;4.1477,-3.7863,5.6673;5.3193,-5.5372,2.2943;4.0819,-6.7965,2.5328;5.582,-6.8328,3.4919;6.8263,-4.9675,3.9339;7.9576,-3.3124,5.336;3.3721,-.8193,4.0602;4.27,.6999,7.0317;2.971,.7448,5.8294;4.1326,2.079,5.9456;6.6773,1.3996,5.5961;3.0771,-3.9299,5.7424;4.8263,-2.0058,2.6802;4.2331,-2.2642,7.1632;7.477,.7379,3.3343;8.1509,-.4508,4.4227; Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM C O S H N 2.0400 1.8240 2.1600 1.3200 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 2765 Cavity Volume 2042.8264 Cavity Surface-area 1023.2223 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1108.41787804870296 1370.17253139950162 -2478.56397529289825 -4236.69843002647394 1758.13445473357592 -0.02643642583095 -2213.30385069620024 1104.88597264749706 2.00319662434735 67.000020045654 66.000025013151 133.000045058805 -60.687481622169 0.769967 0.5 0.750000 0.019967 0 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2445.9571 -535.0578 -533.6577 -402.7171 -290.1919 -288.8245 -288.2811 -288.0765 -287.6369 -287.3966 -287.3193 -287.3118 -287.1747 -287.1595 -287.0006 -286.9604 -286.6775 -224.2691 -167.7860 -167.6917 -167.6072 -32.6618 -32.1793 -29.1160 -26.4258 -25.4016 -23.9230 -23.7478 -23.2558 -22.0933 -21.5515 -20.7937 -20.2964 -19.4099 -19.0980 -18.0544 -16.9293 -16.7181 -15.7768 -15.6172 -15.4019 -15.3549 -15.0624 -14.4691 -14.0381 -13.9160 -13.7782 -13.5989 -13.3938 -13.2385 -13.1274 -12.8043 -12.6644 -11.9693 -11.9194 -11.7843 -11.4450 -11.2831 -11.0435 -10.7749 -10.5892 -9.5508 -8.7382 -8.6331 -8.0923 -7.6744 -6.0649 0.0998 0.1543 0.1834 0.2895 0.3859 0.4333 0.6920 0.8151 0.9035 0.9365 1.0019 UP 0 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2445.8722 -535.0532 -533.6424 -402.7006 -290.1918 -288.8193 -288.2161 -288.0767 -287.6418 -287.3479 -287.3203 -287.2973 -287.1686 -287.1556 -287.0014 -286.9630 -286.6766 -224.2415 -167.6693 -167.5769 -167.5564 -32.6480 -32.1322 -29.0020 -26.4051 -25.2558 -23.8475 -23.6449 -23.2432 -22.0130 -21.4446 -20.6291 -20.0763 -19.3284 -19.0832 -18.0114 -16.8360 -16.6978 -15.6600 -15.4599 -15.3923 -15.1896 -15.0100 -14.4158 -13.9790 -13.8468 -13.6701 -13.5180 -13.3458 -13.2016 -12.9228 -12.7099 -12.5815 -11.8959 -11.8072 -11.6865 -11.3616 -10.9878 -10.9341 -10.7670 -10.3731 -9.5123 -8.6545 -8.1786 -7.8934 -7.3888 -2.2664 0.1207 0.2159 0.2654 0.3204 0.4169 0.4417 0.7162 0.8335 0.9472 1.0062 DOWN 0.0000000 1.0000000 0 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 C O C C C C S H C C C C C C N O C C H H H H H H H H H H H H H H H -0.343835 -0.498050 0.477542 -0.386259 -0.446682 0.219082 -0.134973 0.112861 -0.015964 -0.504561 0.119705 -0.277622 -0.378960 0.070330 -0.454508 -0.577611 -0.760129 -0.116672 0.454680 -0.396693 0.544428 0.404337 0.343356 0.354373 -0.738394 -0.054728 0.376150 0.378747 0.085754 0.677761 0.471828 0.537858 0.456849 -0.001072 0.002353 0.017652 -0.001265 -0.050810 0.039984 0.283274 -0.012267 0.413629 -0.132064 0.024370 0.369863 -0.101953 0.094484 -0.047944 0.029648 -0.085369 0.017804 0.000714 0.001218 -0.000699 0.008525 0.014417 -0.037512 0.005975 0.026819 0.026390 0.028633 0.001808 0.020011 -0.001225 0.054890 -0.010280 0 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 C O C C C C S H C C C C C C N O C C H H H H H H H H H H H H H H H 0.205394 0.225049 -0.382733 0.113325 0.018167 -0.598188 0.840778 -0.307388 0.067024 -0.219044 0.350459 0.053895 0.169088 -0.651645 0.491804 0.234565 0.021078 0.132219 -0.049770 -0.050040 -0.049315 -0.057292 -0.056342 -0.023125 -0.063960 -0.062260 -0.060399 -0.032094 -0.040842 -0.116157 -0.057595 -0.014708 -0.029948 0.000546 0.007292 0.013974 0.006065 0.010492 0.021403 0.213773 0.070380 0.184650 0.037436 -0.005825 0.199889 0.039616 0.019413 0.054650 0.024664 0.015404 0.000037 0.000080 -0.000056 0.000104 0.000124 0.001091 0.029402 -0.001993 0.000052 -0.001494 0.030522 -0.000946 0.003441 0.001587 0.016523 0.007704 0 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 C O C C C C S H C C C C C C N O C C H H H H H H H H H H H H H H H 6.3438 8.4980 5.5225 6.3863 6.4467 5.7809 16.1350 0.8871 6.0160 6.5046 5.8803 6.2776 6.3790 5.9297 7.4545 8.5776 6.7601 6.1167 0.5453 1.3967 0.4556 0.5957 0.6566 0.6456 1.7384 1.0547 0.6239 0.6213 0.9142 0.3222 0.5282 0.4621 0.5432 6.0000 8.0000 6.0000 6.0000 6.0000 6.0000 16.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3438 -0.4980 0.4775 -0.3863 -0.4467 0.2191 -0.1350 0.1129 -0.0160 -0.5046 0.1197 -0.2776 -0.3790 0.0703 -0.4545 -0.5776 -0.7601 -0.1167 0.4547 -0.3967 0.5444 0.4043 0.3434 0.3544 -0.7384 -0.0547 0.3761 0.3787 0.0858 0.6778 0.4718 0.5379 0.4568 3.3876 1.8154 3.0805 2.5462 2.3013 3.9657 2.2232 1.1289 2.3213 4.6007 2.4391 2.4197 2.7032 3.5532 3.1423 1.8467 3.3819 2.5555 0.4243 1.2789 0.3089 0.8406 0.9647 0.9271 0.9422 1.0571 0.5336 0.8015 1.1945 0.3179 0.7833 0.4990 0.4943 3.3876 1.8153 3.0795 2.5448 2.2987 3.9618 2.1406 1.0910 2.2320 4.5806 2.4346 2.3100 2.7021 3.5516 3.1354 1.8458 3.3781 2.5530 0.4243 1.2789 0.3089 0.8405 0.9647 0.9255 0.9425 1.0562 0.5327 0.7990 1.1945 0.3169 0.7838 0.4974 0.4937 0.0001 0.0001 0.0009 0.0013 0.0026 0.0039 0.0826 0.0379 0.0893 0.0201 0.0045 0.1097 0.0011 0.0016 0.0069 0.0009 0.0038 0.0025 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0016 -0.0003 0.0009 0.0008 0.0025 0.0000 0.0009 -0.0005 0.0016 0.0006 0.9998 -0.1393 -0.1482 0.6132 1.5949 0.4762 1.0182 -0.1322 1.1202 -0.2895 0.6235 0.3688 0.7064 -0.1010 -0.1189 1.1176 0.3637 0.2952 -0.4874 0.5644 -0.1593 0.6273 -0.1533 0.1509 1.0948 1.2161 -0.1400 0.1399 0.1277 1.3142 -0.1264 -0.2769 0.8606 0.1147 0.1534 -0.1276 0.1363 0.2927 -0.1499 1.2241 -0.7403 0.2627 -0.1213 1.1860 -0.1332 -0.1224 1.0209 -0.1602 -0.2184 -0.1844 0.8565 1.4191 0.1474 0.1676 0.2191 0.1234 0.1257 -0.6045 -0.1246 1.5057 1.0255 0.5242 -0.1503 0.6185 -0.1106 0.1341 -0.6667 0.8162 0.8283 -0.1549 -0.2419 0.4859 0.6216 1.3138 1.8896 -0.1091 0.5185 0.7151 0.2287 0.6836 0.1313 1.3787 0.1212 -0.1436 -0.2207 -0.1338 0.1656 -0.2457 0.1529 0.1554 0 1 0 2 0 3 0 18 0 19 0 20 1 2 1 28 2 3 2 4 2 5 2 16 2 17 2 22 2 30 3 4 3 5 3 16 3 17 3 21 3 28 4 5 4 13 4 21 4 22 5 6 5 7 5 9 5 12 5 16 5 17 5 28 6 7 6 9 6 11 6 22 7 12 7 24 7 25 8 9 8 10 8 11 8 13 8 14 8 16 8 17 8 23 8 24 8 25 8 29 9 10 9 11 9 12 9 13 9 24 9 25 9 27 10 11 10 23 10 24 10 25 10 26 10 27 11 12 11 13 11 14 11 24 11 27 12 13 12 14 12 15 12 31 12 32 13 14 13 15 13 32 14 29 16 17 16 28 16 30 17 22 17 28 17 30 18 19 19 20 23 25 23 26 24 26 25 27 28 30 -0.002146097 -1108.420024145840 -5.157631622 3.287954463 -1.869677159 3.129799699 -2.496526623 0.633273076 -2.658986501 1.550371510 -1.108614992 SCF 2.264012956 5.754663605