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:11,1,4,18,5,17,13,12,9,3,6,14,10,15,16,2,7,33/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,18.2/rA:33nCOC3C3C3C3SHCCCC3C3C3NO1C3C3HHHHHHHHHHHHHHH2/rB:s1;s2;s3;s4;s5;s6;;s8;s9;s10;s10;s12;s13;s9s14;s14;s6;s3s17;s1;s1;s1;s4;s5;s9;s11;s11;s11;s12;s13;s15;s17;s18;s7s10;/rC:3.2614,-2.3595,-.7187;2.6543,-2.2237,.5581;2.8299,-1.0601,1.2215;3.5613,.0192,.7277;3.6842,1.1696,1.4952;3.0875,1.2689,2.7506;3.2893,2.7127,3.7316;6.4154,3.5061,4.5019;6.7079,2.4552,4.4762;5.651,1.605,5.1255;5.3536,1.9298,6.5631;5.5896,.2412,4.6824;6.1438,-.152,3.5144;6.8106,.8116,2.6204;6.9393,2.0695,3.0956;7.1887,.497,1.492;2.35,.1785,3.2294;2.2232,-.9718,2.4782;2.9987,-3.352,-1.0725;4.347,-2.2703,-.6436;2.8796,-1.6082,-1.4127;4.042,-.0263,-.2387;4.2667,2.0001,1.1159;7.6334,2.361,5.0628;5.1007,2.9852,6.6769;6.231,1.726,7.1842;4.5244,1.3267,6.9316;5.033,-.4695,5.2848;6.0732,-1.1685,3.1527;7.4409,2.7156,2.5027;1.8805,.2399,4.2032;1.658,-1.8189,2.8453;4.4887,2.1207,4.5018; 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 1341.3971195077 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. (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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 0 2 M062X D3zero def2-TZVP DEF2/J RIJCOSX DEFGRID3 CPCM(Acetonitrile) FREQ maxcore 1000 0 2 M062X D3zero def2-QZVPPD DEF2/J RIJCOSX DEFGRID3 CPCM(Acetonitrile) TightSCF maxcore 1000 0.00 0.00 0.00 0.00 0.00 0.00 -1227.10 24.15 31.00 46.43 66.68 95.30 106.27 136.41 148.53 179.04 206.83 212.78 217.98 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-0.007112 0.012893 -0.010948 -0.032393 -0.039072 -0.002401 0.014892 0.030743 0.004752 0.023440 0.009536 0.028231 -0.028958 -0.003146 -0.012152 -0.078232 -0.072583 -0.005013 -0.009044 0.011671 -0.006284 -0.060911 -0.073947 -0.019137 -0.077346 -0.066545 -0.028094 -0.052732 -0.015241 0.021094 0.017803 -0.002022 0.014094 0.012238 0.002874 0.005594 0.006784 -0.002959 0.007187 0.011216 0.002298 0.017032 -0.012493 0.005240 0.006657 0.009576 0.002491 -0.006668 -0.026651 -0.013721 -0.008816 -0.006488 -0.007447 0.018705 -0.013684 0.007339 0.008168 0.033447 0.026472 -0.053140 -0.055859 0.015318 -0.001672 -0.073066 -0.058624 0.002697 0.057543 0.047441 0.016840 0.029311 -0.000753 -0.029103 -0.049755 -0.048461 -0.071823 0.088634 0.167787 -0.016807 -0.007452 -0.023496 0.004193 0.006500 0.020197 0.009036 -0.007685 -0.029441 -0.001792 0.014364 0.005502 0.011308 -0.010005 -0.003826 -0.019639 0.008825 -0.010237 0.007650 0.012146 -0.002312 0.004757 0.015957 0.005393 0.000896 -0.005365 0.005047 0.001137 -0.004095 -0.004370 0.001120 0.004157 -0.001500 0.004454 0.004269 0.001332 0.000828 0.002962 0.001942 0.002851 0.004435 0.003204 -0.025696 -0.034850 0.015737 234.2095999999999 AuxInfo=1/0/N:11,1,4,18,5,17,13,12,9,3,6,14,10,15,16,2,7,33/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,18.2/rA:33nCOC3C3C3C3SHCCCC3C3C3NO1C3C3HHHHHHHHHHHHHHH2/rB:s1;s2;s3;s4;s5;s6;;s8;s9;s10;s10;s12;s13;s9s14;s14;s6;s3s17;s1;s1;s1;s4;s5;s9;s11;s11;s11;s12;s13;s15;s17;s18;s7s10;/rC:3.2614,-2.3595,-.7187;2.6543,-2.2237,.5581;2.8299,-1.0601,1.2215;3.5613,.0192,.7277;3.6842,1.1696,1.4952;3.0875,1.2689,2.7506;3.2893,2.7127,3.7316;6.4154,3.5061,4.5019;6.7079,2.4552,4.4762;5.651,1.605,5.1255;5.3536,1.9298,6.5631;5.5896,.2412,4.6824;6.1438,-.152,3.5144;6.8106,.8116,2.6204;6.9393,2.0695,3.0956;7.1887,.497,1.492;2.35,.1785,3.2294;2.2232,-.9718,2.4782;2.9987,-3.352,-1.0725;4.347,-2.2703,-.6436;2.8796,-1.6082,-1.4127;4.042,-.0263,-.2387;4.2667,2.0001,1.1159;7.6334,2.361,5.0628;5.1007,2.9852,6.6769;6.231,1.726,7.1842;4.5244,1.3267,6.9316;5.033,-.4695,5.2848;6.0732,-1.1685,3.1527;7.4409,2.7156,2.5027;1.8805,.2399,4.2032;1.658,-1.8189,2.8453;4.4887,2.1207,4.5018; 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 2885 Cavity Volume 2043.5664 Cavity Surface-area 1047.1180 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1108.33322975989859 1341.39711950767787 -2449.70212007951204 -4179.80623622322582 1730.10411614371378 -0.02822004025762 -2212.75053521669815 1104.41730545679957 2.00354569263244 66.999980223933 65.999980208219 132.999960432152 -60.668098009003 0.771054 0.5 0.750000 0.021054 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 -2446.1538 -535.0903 -533.2822 -402.0505 -289.7582 -288.7827 -288.0076 -287.9818 -287.8160 -287.5954 -287.4576 -287.2025 -287.1372 -287.1183 -286.9452 -286.9141 -286.6942 -224.5442 -168.0186 -167.8984 -167.8118 -32.7032 -31.7046 -28.5376 -26.4897 -25.5418 -24.0057 -23.8194 -23.3135 -22.1669 -21.6558 -20.7039 -20.1505 -19.1731 -19.0558 -18.1231 -16.7850 -16.4923 -16.0966 -15.6096 -15.4432 -15.1393 -15.0917 -14.4855 -14.3498 -14.1071 -13.7295 -13.5051 -13.4258 -13.2452 -13.0886 -12.7933 -12.5991 -12.0864 -11.9331 -11.8164 -11.3873 -11.1529 -10.8092 -10.7243 -9.8624 -9.3857 -9.0345 -8.7344 -8.2728 -7.9534 -6.4368 -0.3407 0.3711 0.7355 1.7710 1.8721 2.1716 2.2791 2.5880 2.7384 3.2284 3.2955 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 -2446.0527 -535.0819 -533.2718 -402.0375 -289.7645 -288.7754 -288.0157 -287.9820 -287.7179 -287.6021 -287.4843 -287.1501 -287.1280 -287.1119 -286.9494 -286.9177 -286.7012 -224.5134 -167.8696 -167.7768 -167.7468 -32.6788 -31.6750 -28.4779 -26.4610 -25.3646 -23.9111 -23.6702 -23.2973 -22.0692 -21.6068 -20.5393 -20.0464 -19.1453 -18.9339 -18.0720 -16.7457 -16.2936 -16.0088 -15.4601 -15.4232 -15.0697 -15.0179 -14.4242 -14.2631 -14.0338 -13.6094 -13.4130 -13.3453 -13.2351 -12.9480 -12.7370 -12.4799 -11.8999 -11.8369 -11.7451 -11.3105 -11.0699 -10.7994 -10.5115 -9.3704 -9.2725 -8.8432 -8.6893 -8.0781 -7.6728 -2.6486 -0.1762 0.4497 0.9282 1.7682 1.8613 2.1840 2.2740 2.6053 2.8294 3.2246 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 -0.303971 -0.303922 0.323428 -0.288186 -0.187061 0.027599 -0.245941 0.200587 -0.186684 -0.074802 -0.436314 -0.148243 -0.198007 0.288240 -0.305981 -0.491064 -0.176864 -0.235620 0.169846 0.167146 0.168144 0.199542 0.185687 0.176567 0.176346 0.177588 0.172868 0.196926 0.194358 0.279233 0.181827 0.178270 0.118455 -0.000626 0.009122 0.051561 -0.027413 0.056210 -0.042554 0.337694 0.011582 -0.030133 0.441497 -0.021264 -0.180981 0.359346 -0.035668 0.033070 0.020434 0.051586 -0.029215 -0.000005 0.000651 0.000655 0.000272 -0.003138 0.032751 0.007052 0.024303 0.002564 0.004894 -0.019115 -0.002058 -0.001595 0.000020 -0.051497 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 -0.316580 0.226111 -0.256310 -0.138714 -0.141978 -0.448153 0.279141 0.152729 -0.239025 -0.252008 -0.270026 -0.113808 -0.106652 -0.459956 0.148883 -0.022859 -0.145197 -0.120462 0.120309 0.116100 0.116217 0.161030 0.154783 0.154083 0.136824 0.141611 0.137591 0.165596 0.158839 0.204935 0.154561 0.158199 0.144186 0.000525 0.010299 0.025628 -0.004975 0.033323 0.003550 0.287749 0.006532 0.023068 0.278123 0.022028 -0.027265 0.211833 0.019285 0.022117 0.016910 0.024109 -0.004544 -0.000033 0.000308 0.000268 -0.000080 -0.000240 0.018961 0.003712 0.014706 0.001021 0.000054 -0.000859 -0.000285 -0.000360 -0.000041 0.014574 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 6.3040 8.3039 5.6766 6.2882 6.1871 5.9724 16.2459 0.7994 6.1867 6.0748 6.4363 6.1482 6.1980 5.7118 7.3060 8.4911 6.1769 6.2356 0.8302 0.8329 0.8319 0.8005 0.8143 0.8234 0.8237 0.8224 0.8271 0.8031 0.8056 0.7208 0.8182 0.8217 0.8815 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 -0.3040 -0.3039 0.3234 -0.2882 -0.1871 0.0276 -0.2459 0.2006 -0.1867 -0.0748 -0.4363 -0.1482 -0.1980 0.2882 -0.3060 -0.4911 -0.1769 -0.2356 0.1698 0.1671 0.1681 0.1995 0.1857 0.1766 0.1763 0.1776 0.1729 0.1969 0.1944 0.2792 0.1818 0.1783 0.1185 3.8237 2.0317 3.8089 3.8781 3.9051 3.6933 2.1325 0.9429 3.7926 3.7555 3.8197 3.7300 3.6884 4.3231 2.9979 1.9914 3.9223 3.9480 0.9594 0.9442 0.9427 0.9641 0.9792 0.9465 0.9513 0.9500 0.9552 0.9599 0.9608 0.9328 0.9701 0.9704 1.0267 3.8237 2.0316 3.8076 3.8777 3.9030 3.6920 2.0096 0.9428 3.7916 3.6201 3.8190 3.7146 3.6131 4.3225 2.9973 1.9910 3.9211 3.9476 0.9594 0.9442 0.9427 0.9641 0.9792 0.9454 0.9513 0.9494 0.9552 0.9599 0.9604 0.9328 0.9701 0.9704 1.0217 0.0000 0.0001 0.0013 0.0004 0.0021 0.0013 0.1230 0.0002 0.0009 0.1354 0.0008 0.0154 0.0752 0.0006 0.0006 0.0004 0.0013 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0001 0.0006 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0050 0.9031 0.9678 0.9622 0.9629 1.0940 1.3268 1.3457 1.4454 0.9264 1.3346 0.9292 0.9990 1.2985 0.6730 0.9643 0.9775 0.8970 0.9416 1.0116 1.1288 0.3618 0.9576 0.9469 0.9601 1.5688 0.9370 1.0396 0.9591 1.2450 1.9171 0.8961 1.5236 0.9484 0.9508 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 32 7 8 8 9 8 14 8 23 9 10 9 11 9 32 10 24 10 25 10 26 11 12 11 27 12 13 12 28 13 14 13 15 14 29 16 17 16 30 17 31 -0.002038365 -1108.335268125248 3.073159204 -2.560567627 0.512591577 -1.835200903 1.854315142 0.019114239 5.104118806 -3.580996712 1.523122094 SCF 1.607176528 4.085118085 298.15 1.00 250.34 -1108.33526813 0.26341005 0.01408168 0.00141627 0.00141627 -1108.05494385 0.01691423 0.26341005 0.28032428 -1108.05494385 0.00094421 -1108.05399964 0.00065446 0.02499292 0.01574063 0.02017086 0.06155887 -1108.05399964 -0.06155887 -1108.11555851 0.21970961 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:11,1,4,18,5,17,13,12,9,3,6,14,10,15,16,2,7,33/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,18.2/rA:33nCOC3C3C3C3SHCCCC3C3C3NO1C3C3HHHHHHHHHHHHHHH2/rB:s1;s2;s3;s4;s5;s6;;s8;s9;s10;s10;s12;s13;s9s14;s14;s6;s3s17;s1;s1;s1;s4;s5;s9;s11;s11;s11;s12;s13;s15;s17;s18;s7s10;/rC:3.2614,-2.3595,-.7187;2.6543,-2.2237,.5581;2.8299,-1.0601,1.2215;3.5613,.0192,.7277;3.6842,1.1696,1.4952;3.0875,1.2689,2.7506;3.2893,2.7127,3.7316;6.4154,3.5061,4.5019;6.7079,2.4552,4.4762;5.651,1.605,5.1255;5.3536,1.9298,6.5631;5.5896,.2412,4.6824;6.1438,-.152,3.5144;6.8106,.8116,2.6204;6.9393,2.0695,3.0956;7.1887,.497,1.492;2.35,.1785,3.2294;2.2232,-.9718,2.4782;2.9987,-3.352,-1.0725;4.347,-2.2703,-.6436;2.8796,-1.6082,-1.4127;4.042,-.0263,-.2387;4.2667,2.0001,1.1159;7.6334,2.361,5.0628;5.1007,2.9852,6.6769;6.231,1.726,7.1842;4.5244,1.3267,6.9316;5.033,-.4695,5.2848;6.0732,-1.1685,3.1527;7.4409,2.7156,2.5027;1.8805,.2399,4.2032;1.658,-1.8189,2.8453;4.4887,2.1207,4.5018; 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 1341.3971195077 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:11,1,4,18,5,17,13,12,9,3,6,14,10,15,16,2,7,33/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1,18.2/rA:33nCOC3C3C3C3SHCCCC3C3C3NO1C3C3HHHHHHHHHHHHHHH2/rB:s1;s2;s3;s4;s5;s6;;s8;s9;s10;s10;s12;s13;s9s14;s14;s6;s3s17;s1;s1;s1;s4;s5;s9;s11;s11;s11;s12;s13;s15;s17;s18;s7s10;/rC:3.2614,-2.3595,-.7187;2.6543,-2.2237,.5581;2.8299,-1.0601,1.2215;3.5613,.0192,.7277;3.6842,1.1696,1.4952;3.0875,1.2689,2.7506;3.2893,2.7127,3.7316;6.4154,3.5061,4.5019;6.7079,2.4552,4.4762;5.651,1.605,5.1255;5.3536,1.9298,6.5631;5.5896,.2412,4.6824;6.1438,-.152,3.5144;6.8106,.8116,2.6204;6.9393,2.0695,3.0956;7.1887,.497,1.492;2.35,.1785,3.2294;2.2232,-.9718,2.4782;2.9987,-3.352,-1.0725;4.347,-2.2703,-.6436;2.8796,-1.6082,-1.4127;4.042,-.0263,-.2387;4.2667,2.0001,1.1159;7.6334,2.361,5.0628;5.1007,2.9852,6.6769;6.231,1.726,7.1842;4.5244,1.3267,6.9316;5.033,-.4695,5.2848;6.0732,-1.1685,3.1527;7.4409,2.7156,2.5027;1.8805,.2399,4.2032;1.658,-1.8189,2.8453;4.4887,2.1207,4.5018; 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 2885 Cavity Volume 2043.5664 Cavity Surface-area 1047.1180 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1108.40952566629471 1341.39711950767787 -2449.77834118248666 -4179.66332054850500 1729.88497936601834 -0.02830132867159 -2213.28799809503380 1104.87847242873931 2.00319587477326 66.999995609253 65.999996880147 132.999992489399 -60.680428092388 0.772168 0.5 0.750000 0.022168 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 -2446.2648 -535.1096 -533.3110 -402.1459 -289.8987 -288.9042 -288.1359 -288.0917 -287.9500 -287.7174 -287.5877 -287.3316 -287.2613 -287.2421 -287.0599 -287.0268 -286.8161 -224.5643 -168.1062 -167.9828 -167.8971 -32.7241 -31.7401 -28.5686 -26.5116 -25.5679 -24.0255 -23.8458 -23.3332 -22.1875 -21.6787 -20.7259 -20.1756 -19.1943 -19.0809 -18.1454 -16.8097 -16.5187 -16.1248 -15.6398 -15.4658 -15.1669 -15.1172 -14.5076 -14.3756 -14.1302 -13.7554 -13.5345 -13.4510 -13.2654 -13.1146 -12.8176 -12.6246 -12.1073 -11.9558 -11.8380 -11.4093 -11.1716 -10.8297 -10.7494 -9.8889 -9.4197 -9.0710 -8.7539 -8.2907 -7.9791 -6.4672 -0.4306 0.1028 0.2684 0.2910 0.3936 0.4340 0.6810 0.7457 0.8324 0.9020 1.0379 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 -2446.1659 -535.1010 -533.2998 -402.1322 -289.9051 -288.8963 -288.1440 -288.0919 -287.8476 -287.7242 -287.6163 -287.2748 -287.2514 -287.2351 -287.0645 -287.0307 -286.8231 -224.5336 -167.9545 -167.8614 -167.8391 -32.7000 -31.7097 -28.5087 -26.4831 -25.3913 -23.9310 -23.6954 -23.3170 -22.0904 -21.6307 -20.5614 -20.0731 -19.1655 -18.9592 -18.0949 -16.7704 -16.3191 -16.0371 -15.4901 -15.4474 -15.0951 -15.0446 -14.4455 -14.2909 -14.0572 -13.6330 -13.4445 -13.3711 -13.2555 -12.9732 -12.7607 -12.5047 -11.9240 -11.8595 -11.7680 -11.3347 -11.0909 -10.8203 -10.5376 -9.4031 -9.2999 -8.8760 -8.7089 -8.1010 -7.6987 -2.6750 -0.2725 0.1208 0.2852 0.3534 0.4244 0.4606 0.7460 0.7985 0.8418 0.9280 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 -0.351500 -0.470976 0.436069 -0.314797 -0.667550 0.436384 -0.116022 0.119087 -0.550007 -0.266586 -0.911727 0.183773 -0.459859 -0.085332 -0.413785 -0.594525 -0.598449 0.148051 -0.377442 0.503860 0.462429 0.209465 0.221038 0.394180 0.133929 -0.036308 0.391763 0.590327 0.784860 0.424623 0.418968 0.031031 0.325026 0.026102 0.007624 0.061699 0.032615 -0.037695 -0.091596 0.349457 0.017512 -0.097778 0.295238 -0.047211 -0.262378 0.660134 -0.183679 0.070306 0.015884 0.004389 -0.075741 0.003314 -0.023914 0.000975 -0.005029 0.009818 0.030884 -0.052996 0.014798 0.010867 -0.026779 0.021948 -0.004105 -0.007777 0.010022 0.273092 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 0.208453 0.227703 -0.378709 0.120278 0.019968 -0.597496 0.894793 -0.017260 0.070639 -0.247891 0.348033 0.111739 0.160673 -0.711679 0.478786 0.191564 0.029445 0.138767 -0.050097 -0.049186 -0.049220 -0.057403 -0.057003 -0.006563 -0.055876 -0.049375 -0.056245 -0.027739 -0.046697 -0.133753 -0.058336 -0.042646 -0.307668 0.000805 0.012615 0.019181 0.001791 0.026079 0.021567 0.245301 0.004783 0.032658 0.218604 0.032691 0.010405 0.156187 0.033081 0.018328 0.017389 0.016973 0.000683 -0.000096 0.000175 0.000155 -0.001633 0.003522 0.016501 0.002441 0.013450 0.000171 -0.010560 0.026642 0.002258 0.002260 -0.001344 0.076934 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 6.3515 8.4710 5.5639 6.3148 6.6676 5.5636 16.1160 0.8809 6.5500 6.2666 6.9117 5.8162 6.4599 6.0853 7.4138 8.5945 6.5984 5.8519 1.3774 0.4961 0.5376 0.7905 0.7790 0.6058 0.8661 1.0363 0.6082 0.4097 0.2151 0.5754 0.5810 0.9690 0.6750 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 -0.3515 -0.4710 0.4361 -0.3148 -0.6676 0.4364 -0.1160 0.1191 -0.5500 -0.2666 -0.9117 0.1838 -0.4599 -0.0853 -0.4138 -0.5945 -0.5984 0.1481 -0.3774 0.5039 0.4624 0.2095 0.2210 0.3942 0.1339 -0.0363 0.3918 0.5903 0.7849 0.4246 0.4190 0.0310 0.3250 3.4082 1.7636 3.0491 2.6956 2.9165 3.3845 2.1846 1.1149 3.3205 3.8062 3.0740 1.4264 2.7385 4.0524 2.6563 1.7696 3.2842 2.2700 1.2772 0.3773 0.4855 1.0756 1.0589 0.7722 1.1549 1.3856 0.7206 0.6525 0.1109 0.9194 0.8537 1.2643 0.7582 3.4075 1.7634 3.0455 2.6901 2.9107 3.3849 2.0636 1.1141 3.3170 3.6319 3.0745 1.3895 2.6114 4.0269 2.6558 1.7690 3.2784 2.2658 1.2772 0.3767 0.4855 1.0757 1.0586 0.7711 1.1517 1.3858 0.7204 0.6501 0.1060 0.9193 0.8538 1.2643 0.6945 0.0007 0.0002 0.0036 0.0055 0.0058 -0.0004 0.1209 0.0008 0.0036 0.1744 -0.0005 0.0368 0.1271 0.0255 0.0005 0.0006 0.0059 0.0041 0.0000 0.0006 -0.0000 -0.0002 0.0003 0.0010 0.0032 -0.0002 0.0002 0.0024 0.0049 0.0000 -0.0001 0.0000 0.0636 0.9330 -0.1669 -0.1114 1.5196 0.5899 0.6240 1.0002 -0.1412 1.0958 0.6384 0.4940 0.7340 -0.1239 -0.2357 -0.1505 -0.1315 0.8756 0.3611 0.1793 -0.5406 0.9188 -0.1584 0.8468 0.1850 -0.1756 -0.1763 0.1658 1.2953 1.1827 -0.1489 1.1255 -0.1884 -0.3133 0.3790 0.1174 -0.1365 -0.1187 -0.1045 0.8464 1.1323 1.1140 -0.4967 -0.1437 -0.1154 0.8965 0.7330 0.4336 0.6469 0.5564 0.3590 0.1952 -0.1102 -0.4445 0.3849 -0.1679 -0.1131 1.3110 1.3716 0.8830 -0.5311 0.9433 -0.3642 -0.1386 -0.1436 -0.1286 0.4300 0.3404 1.0927 -0.2472 -0.1389 0.1412 -0.1010 0.1089 0.1753 1.1528 1.8612 -0.1291 0.6853 0.7832 0.6455 0.2066 0.1535 1.4385 -0.1487 -0.1463 0.1727 0.1306 -0.2186 0.2410 0.2050 0 1 0 2 0 3 0 18 0 19 0 20 1 2 1 31 2 3 2 5 2 16 2 17 2 21 2 22 2 30 2 31 3 4 3 5 3 16 3 17 3 21 3 31 4 5 4 13 4 16 4 17 4 21 4 22 5 6 5 12 5 16 5 22 5 31 6 9 6 10 6 16 6 24 6 30 6 32 7 8 8 9 8 10 8 11 8 13 8 14 8 23 9 10 9 11 9 12 9 13 9 14 9 24 9 26 9 32 10 11 10 12 10 24 10 25 10 26 10 32 11 12 11 13 11 14 11 24 11 26 11 27 11 28 12 13 12 14 12 15 12 16 12 17 12 24 12 27 13 14 13 15 13 28 14 29 16 17 16 30 16 31 17 30 17 31 18 19 18 20 21 22 24 25 25 32 26 32 30 31 -0.002038365 -1108.411564031645 3.073159204 -2.572678775 0.500480429 -1.835200903 1.860639181 0.025438278 5.104118806 -3.553559326 1.550559480 SCF 1.629528296 4.141931764