Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.074,.7475,1.8083;-3.2364,1.6904,1.9147;-3.7629,.3137,2.322;1.6133,1.4325,.63;1.4818,-3.0978,-1.6647;-.8677,-2.9595,.7653;-2.3945,-.3444,-.7568;-2.7509,.067,.0491;.6455,1.7034,.8226;.2092,.9601,1.4384;-1.8222,-1.06,-.4147;.1654,1.6399,-.0733;1.6468,-2.436,-.9876;1.7381,-1.5946,-1.4771;3.0042,.9825,.1497;3.2323,.1856,.6416;-.5917,-2.1011,.429;.2382,-2.26,-.0871;-.4507,-.0413,2.2035;-.4475,-.842,1.6279;-1.3887,.2445,2.2055;1.8649,.0464,-2.1557;2.17,.2115,-3.0536;1.0051,.504,-2.0684;-.4937,1.335,-1.4503;-.8615,2.1144,-1.8808;-1.2598,.7249,-1.2472;2.7579,.6589,-.7438; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 625.5265048791 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.394e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.021 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.074,.7475,1.8083;-3.2364,1.6904,1.9147;-3.7629,.3137,2.322;1.6133,1.4325,.63;1.4818,-3.0978,-1.6647;-.8677,-2.9595,.7653;-2.3945,-.3444,-.7568;-2.7509,.067,.0491;.6455,1.7034,.8226;.2092,.9601,1.4384;-1.8222,-1.06,-.4147;.1654,1.6399,-.0733;1.6468,-2.436,-.9876;1.7381,-1.5946,-1.4771;3.0042,.9825,.1497;3.2323,.1856,.6416;-.5917,-2.1011,.429;.2382,-2.26,-.0871;-.4507,-.0413,2.2035;-.4475,-.842,1.6279;-1.3887,.2445,2.2055;1.8649,.0464,-2.1557;2.17,.2115,-3.0536;1.0051,.504,-2.0684;-.4937,1.335,-1.4503;-.8615,2.1144,-1.8808;-1.2598,.7249,-1.2472;2.7579,.6589,-.7438; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1983 GEPOL Volume 1045.8586 GEPOL Surface-area 823.8227 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04962384 625.52650488 -1312.57612872 -2178.96335508 866.38722636 -0.13968739 -1369.66092969 682.61130585 2.00650197 45.000117239551 45.000117239551 90.000234479103 -45.134555836458 -4.029793147491 -49.164348983949 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4448 -530.8649 -530.7182 -530.6553 -530.6248 -530.4691 -530.4112 -530.2555 -530.1435 -31.9457 -30.8647 -30.7873 -30.6416 -30.5729 -30.3258 -30.2161 -29.9509 -29.8346 -17.1583 -17.0586 -16.5812 -16.4543 -16.4391 -16.3003 -16.2117 -16.1993 -16.0646 -15.8952 -13.9328 -13.6986 -13.1513 -12.8263 -12.6310 -12.4472 -12.2056 -11.9736 -11.5609 -10.7091 -10.6404 -10.5100 -10.4638 -10.4002 -10.3324 -10.1280 -10.0766 2.6799 3.4804 4.1753 4.3819 4.7517 5.2745 6.1065 6.1702 6.3704 7.2218 7.6131 8.2796 8.3405 8.7929 9.0940 9.3935 9.7565 9.8946 10.3505 20.5467 21.3396 21.4983 22.6636 23.1830 23.2588 23.3713 23.9435 23.9757 24.3714 24.5753 24.6431 25.3035 25.8044 26.1989 26.4388 26.8068 27.1392 27.2745 27.3027 27.6069 28.1124 29.0022 29.1469 29.4125 30.1567 30.3557 30.6941 31.1606 31.4584 31.5836 31.8913 32.1384 32.2915 32.9988 33.4978 33.6688 34.0558 34.3932 34.8104 35.3417 37.1915 37.3845 37.6995 38.3775 39.6647 46.4663 46.6728 46.7927 47.0731 47.8058 47.8800 47.9356 47.9496 48.0438 48.0859 48.1011 48.1429 48.1539 48.3000 48.3342 48.4177 48.5251 48.5785 48.6168 48.7205 48.7573 48.8852 49.2415 49.6340 50.4804 50.7449 51.3446 52.4777 53.0634 53.1915 53.5148 54.0039 54.2236 54.4407 54.5594 65.0846 67.4537 67.9246 68.8679 69.1204 69.3659 70.0534 70.3490 72.1407 72.4662 72.7319 73.5828 74.1475 74.2835 74.9404 75.6441 76.2697 77.7426 79.0816 686.8741 687.8066 690.1621 692.8260 692.8841 694.8099 695.8220 696.2489 698.2982 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.850352 0.482803 0.482948 0.500754 0.464459 0.471610 -0.929662 0.458755 -0.905085 0.506043 0.462480 0.503896 -0.908223 0.469838 -0.894478 0.474430 -0.899801 0.475970 -0.930194 0.474265 0.473101 -0.886391 0.479245 0.480838 -0.898265 0.482052 0.482959 0.476005 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8504 0.5172 0.5171 0.4992 0.5355 0.5284 8.9297 0.5412 8.9051 0.4940 0.5375 0.4961 8.9082 0.5302 8.8945 0.5256 8.8998 0.5240 8.9302 0.5257 0.5269 8.8864 0.5208 0.5192 8.8983 0.5179 0.5170 0.5240 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8504 0.4828 0.4829 0.5008 0.4645 0.4716 -0.9297 0.4588 -0.9051 0.5060 0.4625 0.5039 -0.9082 0.4698 -0.8945 0.4744 -0.8998 0.4760 -0.9302 0.4743 0.4731 -0.8864 0.4792 0.4808 -0.8983 0.4821 0.4830 0.4760 1.7466 0.7513 0.7512 0.7777 0.7691 0.7623 1.6274 0.8070 1.6784 0.7667 0.8071 0.7733 1.6417 0.7997 1.6784 0.7603 1.6919 0.7994 1.6449 0.7998 0.7971 1.7112 0.7565 0.7850 1.7075 0.7536 0.7931 0.7944 1.7466 0.7513 0.7512 0.7777 0.7691 0.7623 1.6274 0.8070 1.6784 0.7667 0.8071 0.7733 1.6417 0.7997 1.6784 0.7603 1.6919 0.7994 1.6449 0.7998 0.7971 1.7112 0.7565 0.7850 1.7075 0.7536 0.7931 0.7944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7506 0.7506 0.1012 0.1254 0.5533 0.2255 0.7698 0.7605 0.7045 0.6827 0.1963 0.4960 0.5659 0.2710 0.1239 0.2033 0.6703 0.1735 0.1275 0.7601 0.6606 0.6239 0.1450 0.6515 0.6700 0.7543 0.6627 0.1321 0.1176 0.7509 0.5941 0 1 0 2 0 7 0 20 3 8 3 14 4 12 5 16 6 7 6 10 6 26 8 9 8 11 9 18 10 16 11 24 12 13 12 17 13 21 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 27 23 24 24 25 24 26 -0.011049440 -686.977863342262 -1.75130 0.08843 -1.66287 -0.69344 0.71210 0.01866 -1.03282 0.27827 -0.75456 1.82615 4.64171 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.0757,.7472,1.8089;-3.2375,1.6908,1.9136;-3.7645,.3147,2.3245;1.6131,1.4318,.6304;1.4739,-3.0947,-1.6701;-.8656,-2.9582,.7661;-2.3946,-.3448,-.7561;-2.7507,.0684,.049;.6452,1.7037,.8225;.2076,.9633,1.4408;-1.8217,-1.0592,-.4124;.1646,1.639,-.073;1.6483,-2.4388,-.9881;1.7438,-1.5938,-1.4718;3.0036,.9829,.1482;3.2323,.1885,.6441;-.5892,-2.0998,.4301;.236,-2.2602,-.0939;-.4504,-.0414,2.2037;-.4442,-.8424,1.6285;-1.389,.2426,2.2035;1.8644,.0452,-2.1556;2.1707,.2108,-3.0529;1.006,.5052,-2.0679;-.4935,1.3344,-1.4505;-.862,2.1128,-1.8822;-1.2588,.7227,-1.2488;2.7581,.6547,-.744; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 625.4852500622 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.397e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.020 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.0757,.7472,1.8089;-3.2375,1.6908,1.9136;-3.7645,.3147,2.3245;1.6131,1.4318,.6304;1.4739,-3.0947,-1.6701;-.8656,-2.9582,.7661;-2.3946,-.3448,-.7561;-2.7507,.0684,.049;.6452,1.7037,.8225;.2076,.9633,1.4408;-1.8217,-1.0592,-.4124;.1646,1.639,-.073;1.6483,-2.4388,-.9881;1.7438,-1.5938,-1.4718;3.0036,.9829,.1482;3.2323,.1885,.6441;-.5892,-2.0998,.4301;.236,-2.2602,-.0939;-.4504,-.0414,2.2037;-.4442,-.8424,1.6285;-1.389,.2426,2.2035;1.8644,.0452,-2.1556;2.1707,.2108,-3.0529;1.006,.5052,-2.0679;-.4935,1.3344,-1.4505;-.862,2.1128,-1.8822;-1.2588,.7227,-1.2488;2.7581,.6547,-.744; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1979 GEPOL Volume 1045.7916 GEPOL Surface-area 823.8447 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04966734 625.48525006 -1312.53491740 -2178.87788192 866.34296452 -0.13979941 -1369.65295485 682.60328752 2.00651386 45.000118003426 45.000118003426 90.000236006853 -45.133543620579 -4.029727097019 -49.163270717598 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4440 -530.8659 -530.7191 -530.6550 -530.6253 -530.4676 -530.4135 -530.2589 -530.1439 -31.9434 -30.8600 -30.7866 -30.6402 -30.5699 -30.3241 -30.2117 -29.9475 -29.8320 -17.1583 -17.0589 -16.5802 -16.4501 -16.4393 -16.2970 -16.2092 -16.1993 -16.0589 -15.8929 -13.9322 -13.6970 -13.1529 -12.8232 -12.6279 -12.4482 -12.2052 -11.9714 -11.5619 -10.7090 -10.6397 -10.5095 -10.4633 -10.3983 -10.3277 -10.1301 -10.0763 2.6781 3.4774 4.1739 4.3799 4.7487 5.2710 6.1037 6.1686 6.3690 7.2223 7.6111 8.2803 8.3391 8.7896 9.0963 9.3928 9.7523 9.8910 10.3504 20.5479 21.3422 21.4973 22.6619 23.1793 23.2618 23.3718 23.9384 23.9765 24.3691 24.5736 24.6435 25.2991 25.7979 26.1930 26.4381 26.7986 27.1350 27.2851 27.3011 27.6091 28.1128 28.9911 29.1440 29.4100 30.1450 30.3622 30.6901 31.1608 31.4555 31.5769 31.8922 32.1374 32.2855 32.9898 33.5061 33.6648 34.0741 34.3811 34.8087 35.3514 37.1961 37.3870 37.6999 38.3853 39.6651 46.4675 46.6710 46.7941 47.0677 47.8076 47.8811 47.9382 47.9505 48.0451 48.0894 48.1046 48.1404 48.1564 48.3017 48.3368 48.4188 48.5209 48.5831 48.6213 48.7216 48.7606 48.8959 49.2399 49.6352 50.4840 50.7266 51.3326 52.4773 53.0587 53.1866 53.5195 54.0036 54.2323 54.4541 54.5567 65.0730 67.4616 67.9198 68.8588 69.1239 69.3452 70.0419 70.3398 72.1262 72.4525 72.7315 73.5661 74.1488 74.2949 74.9486 75.6363 76.2543 77.7435 79.0783 686.8690 687.8042 690.1606 692.8317 692.8886 694.8073 695.8166 696.2560 698.2911 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.850387 0.482766 0.482947 0.500760 0.464485 0.471615 -0.929628 0.458723 -0.905161 0.506104 0.462432 0.503914 -0.908037 0.469900 -0.894524 0.474430 -0.899798 0.475839 -0.930239 0.474316 0.473010 -0.886543 0.479298 0.480876 -0.898232 0.482079 0.482949 0.476106 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8504 0.5172 0.5171 0.4992 0.5355 0.5284 8.9296 0.5413 8.9052 0.4939 0.5376 0.4961 8.9080 0.5301 8.8945 0.5256 8.8998 0.5242 8.9302 0.5257 0.5270 8.8865 0.5207 0.5191 8.8982 0.5179 0.5171 0.5239 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8504 0.4828 0.4829 0.5008 0.4645 0.4716 -0.9296 0.4587 -0.9052 0.5061 0.4624 0.5039 -0.9080 0.4699 -0.8945 0.4744 -0.8998 0.4758 -0.9302 0.4743 0.4730 -0.8865 0.4793 0.4809 -0.8982 0.4821 0.4829 0.4761 1.7464 0.7514 0.7512 0.7776 0.7691 0.7623 1.6274 0.8071 1.6783 0.7667 0.8071 0.7732 1.6423 0.7996 1.6784 0.7602 1.6919 0.7996 1.6449 0.7998 0.7971 1.7110 0.7564 0.7850 1.7076 0.7536 0.7931 0.7943 1.7464 0.7514 0.7512 0.7776 0.7691 0.7623 1.6274 0.8071 1.6783 0.7667 0.8071 0.7732 1.6423 0.7996 1.6784 0.7602 1.6919 0.7996 1.6449 0.7998 0.7971 1.7110 0.7564 0.7850 1.7076 0.7536 0.7931 0.7943 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7507 0.7506 0.1011 0.1252 0.5532 0.2256 0.7698 0.7605 0.7045 0.6827 0.1963 0.4961 0.5660 0.2710 0.1239 0.2032 0.6703 0.1740 0.1273 0.7601 0.6604 0.6236 0.1452 0.6513 0.6701 0.7542 0.6626 0.1321 0.1177 0.7508 0.5941 0 1 0 2 0 7 0 20 3 8 3 14 4 12 5 16 6 7 6 10 6 26 8 9 8 11 9 18 10 16 11 24 12 13 12 17 13 21 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 27 23 24 24 25 24 26 -0.011049592 -686.977895146022 -1.75509 0.08958 -1.66552 -0.68496 0.71201 0.02705 -1.03407 0.27665 -0.75742 1.82985 4.65112 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.0776,.7475,1.8097;-3.2391,1.6913,1.9133;-3.7663,.3156,2.3261;1.6141,1.436,.6298;1.467,-3.0935,-1.6735;-.8632,-2.9569,.7652;-2.3944,-.3448,-.7557;-2.751,.0676,.0496;.6447,1.7027,.8227;.2098,.9584,1.4381;-1.8209,-1.0589,-.4123;.1649,1.639,-.0732;1.6491,-2.44,-.9905;1.7417,-1.5935,-1.4726;3.0034,.983,.1487;3.2301,.1883,.6452;-.5872,-2.0986,.4285;.243,-2.2577,-.0885;-.4509,-.0422,2.2038;-.4461,-.8439,1.6293;-1.3889,.2437,2.203;1.8652,.0446,-2.1543;2.1722,.2098,-3.0514;1.0063,.504,-2.0674;-.493,1.3335,-1.451;-.8608,2.1116,-1.884;-1.2591,.7234,-1.2478;2.7573,.6554,-.7437; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 625.4955604475 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.396e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.035 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.0776,.7475,1.8097;-3.2391,1.6913,1.9133;-3.7663,.3156,2.3261;1.6141,1.436,.6298;1.467,-3.0935,-1.6735;-.8632,-2.9569,.7652;-2.3944,-.3448,-.7557;-2.751,.0676,.0496;.6447,1.7027,.8227;.2098,.9584,1.4381;-1.8209,-1.0589,-.4123;.1649,1.639,-.0732;1.6491,-2.44,-.9905;1.7417,-1.5935,-1.4726;3.0034,.983,.1487;3.2301,.1883,.6452;-.5872,-2.0986,.4285;.243,-2.2577,-.0885;-.4509,-.0422,2.2038;-.4461,-.8439,1.6293;-1.3889,.2437,2.203;1.8652,.0446,-2.1543;2.1722,.2098,-3.0514;1.0063,.504,-2.0674;-.493,1.3335,-1.451;-.8608,2.1116,-1.884;-1.2591,.7234,-1.2478;2.7573,.6554,-.7437; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1981 GEPOL Volume 1045.8844 GEPOL Surface-area 823.9464 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04963443 625.49556045 -1312.54519488 -2178.89381282 866.34861794 -0.13987793 -1369.65069689 682.60106246 2.00651709 45.000120978112 45.000120978112 90.000241956224 -45.133327455450 -4.029725764825 -49.163053220275 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4444 -530.8631 -530.7179 -530.6583 -530.6258 -530.4680 -530.4128 -530.2606 -530.1439 -31.9433 -30.8564 -30.7876 -30.6393 -30.5690 -30.3235 -30.2105 -29.9458 -29.8304 -17.1592 -17.0583 -16.5806 -16.4469 -16.4391 -16.2960 -16.2080 -16.2008 -16.0550 -15.8927 -13.9295 -13.6976 -13.1526 -12.8243 -12.6272 -12.4473 -12.2072 -11.9705 -11.5623 -10.7082 -10.6384 -10.5083 -10.4642 -10.3989 -10.3317 -10.1248 -10.0764 2.6772 3.4762 4.1732 4.3800 4.7471 5.2693 6.1034 6.1685 6.3689 7.2198 7.6108 8.2796 8.3392 8.7913 9.0956 9.3921 9.7533 9.8901 10.3512 20.5459 21.3492 21.4940 22.6612 23.1723 23.2625 23.3716 23.9374 23.9791 24.3723 24.5712 24.6428 25.2981 25.7949 26.1891 26.4350 26.7966 27.1328 27.2816 27.2971 27.6081 28.1085 28.9929 29.1412 29.4106 30.1468 30.3674 30.7022 31.1657 31.4562 31.5745 31.8868 32.1355 32.2892 32.9942 33.5094 33.6655 34.0665 34.3775 34.8104 35.3554 37.2045 37.3863 37.7032 38.3675 39.6684 46.4640 46.6742 46.7971 47.0683 47.8103 47.8799 47.9421 47.9515 48.0458 48.0891 48.1060 48.1442 48.1545 48.2996 48.3348 48.4193 48.5241 48.5808 48.6217 48.7205 48.7593 48.8925 49.2408 49.6395 50.4792 50.7305 51.3356 52.4830 53.0620 53.1841 53.5114 53.9980 54.2412 54.4474 54.5517 65.0677 67.4588 67.9116 68.8616 69.1098 69.3473 70.0447 70.3354 72.1265 72.4501 72.7368 73.5813 74.1417 74.2956 74.9391 75.6357 76.2618 77.7324 79.0753 686.8687 687.8052 690.1670 692.8278 692.8877 694.8155 695.8217 696.2529 698.2923 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.850450 0.482739 0.482940 0.500761 0.464521 0.471611 -0.929620 0.458714 -0.905148 0.506088 0.462453 0.503905 -0.908121 0.469960 -0.894599 0.474438 -0.899838 0.475821 -0.930222 0.474365 0.472958 -0.886454 0.479344 0.480935 -0.898242 0.482064 0.482950 0.476130 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8505 0.5173 0.5171 0.4992 0.5355 0.5284 8.9296 0.5413 8.9051 0.4939 0.5375 0.4961 8.9081 0.5300 8.8946 0.5256 8.8998 0.5242 8.9302 0.5256 0.5270 8.8865 0.5207 0.5191 8.8982 0.5179 0.5171 0.5239 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8505 0.4827 0.4829 0.5008 0.4645 0.4716 -0.9296 0.4587 -0.9051 0.5061 0.4625 0.5039 -0.9081 0.4700 -0.8946 0.4744 -0.8998 0.4758 -0.9302 0.4744 0.4730 -0.8865 0.4793 0.4809 -0.8982 0.4821 0.4829 0.4761 1.7462 0.7514 0.7512 0.7777 0.7691 0.7623 1.6274 0.8071 1.6783 0.7667 0.8071 0.7733 1.6423 0.7996 1.6783 0.7603 1.6919 0.7996 1.6449 0.7997 0.7972 1.7112 0.7564 0.7850 1.7076 0.7536 0.7931 0.7943 1.7462 0.7514 0.7512 0.7777 0.7691 0.7623 1.6274 0.8071 1.6783 0.7667 0.8071 0.7733 1.6423 0.7996 1.6783 0.7603 1.6919 0.7996 1.6449 0.7997 0.7972 1.7112 0.7564 0.7850 1.7076 0.7536 0.7931 0.7943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7507 0.7506 0.1011 0.1251 0.5531 0.2257 0.7697 0.7605 0.7046 0.6826 0.1963 0.4960 0.5660 0.2710 0.1240 0.2032 0.6700 0.1742 0.1275 0.7601 0.6602 0.6234 0.1453 0.6512 0.6703 0.7542 0.6625 0.1323 0.1178 0.7509 0.5941 0 1 0 2 0 7 0 20 3 8 3 14 4 12 5 16 6 7 6 10 6 26 8 9 8 11 9 18 10 16 11 24 12 13 12 17 13 21 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 27 23 24 24 25 24 26 -0.011051639 -686.977842457497 -1.75784 0.09037 -1.66746 -0.67733 0.71219 0.03487 -1.03026 0.27586 -0.75440 1.83051 4.65279 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.0781,.7479,1.8099;-3.2395,1.6916,1.9142;-3.7672,.3158,2.3256;1.6135,1.4317,.63;1.4696,-3.0941,-1.6737;-.8624,-2.9563,.7662;-2.3941,-.345,-.7552;-2.7509,.0677,.0498;.6453,1.7029,.8223;.2077,.9621,1.44;-1.8209,-1.0591,-.4114;.165,1.6386,-.0733;1.6469,-2.4391,-.9915;1.7407,-1.5937,-1.475;3.0036,.9835,.1489;3.2317,.1888,.6448;-.5864,-2.098,.4295;.2408,-2.258,-.0919;-.4511,-.0416,2.2039;-.4443,-.8424,1.6281;-1.3897,.2421,2.2038;1.8657,.0442,-2.1536;2.1729,.2093,-3.0508;1.0066,.5033,-2.067;-.4926,1.333,-1.4513;-.8606,2.1111,-1.884;-1.2586,.7227,-1.2482;2.7569,.6562,-.7435; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 625.5371283453 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.396e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.026 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.0781,.7479,1.8099;-3.2395,1.6916,1.9142;-3.7672,.3158,2.3256;1.6135,1.4317,.63;1.4696,-3.0941,-1.6737;-.8624,-2.9563,.7662;-2.3941,-.345,-.7552;-2.7509,.0677,.0498;.6453,1.7029,.8223;.2077,.9621,1.44;-1.8209,-1.0591,-.4114;.165,1.6386,-.0733;1.6469,-2.4391,-.9915;1.7407,-1.5937,-1.475;3.0036,.9835,.1489;3.2317,.1888,.6448;-.5864,-2.098,.4295;.2408,-2.258,-.0919;-.4511,-.0416,2.2039;-.4443,-.8424,1.6281;-1.3897,.2421,2.2038;1.8657,.0442,-2.1536;2.1729,.2093,-3.0508;1.0066,.5033,-2.067;-.4926,1.333,-1.4513;-.8606,2.1111,-1.884;-1.2586,.7227,-1.2482;2.7569,.6562,-.7435; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1981 GEPOL Volume 1045.7371 GEPOL Surface-area 823.8145 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04974665 625.53712835 -1312.58687500 -2178.97946858 866.39259358 -0.13983265 -1369.65492700 682.60518035 2.00651118 45.000119632224 45.000119632224 90.000239264448 -45.133526411578 -4.029779002248 -49.163305413826 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4449 -530.8684 -530.7204 -530.6578 -530.6247 -530.4679 -530.4143 -530.2699 -530.1456 -31.9441 -30.8585 -30.7894 -30.6406 -30.5717 -30.3245 -30.2133 -29.9483 -29.8323 -17.1600 -17.0587 -16.5826 -16.4490 -16.4399 -16.2968 -16.2110 -16.2017 -16.0608 -15.8930 -13.9314 -13.6973 -13.1542 -12.8260 -12.6283 -12.4479 -12.2070 -11.9720 -11.5630 -10.7095 -10.6400 -10.5098 -10.4652 -10.3985 -10.3303 -10.1305 -10.0772 2.6784 3.4767 4.1747 4.3804 4.7477 5.2701 6.1030 6.1681 6.3678 7.2221 7.6133 8.2815 8.3419 8.7934 9.0976 9.3944 9.7582 9.8917 10.3524 20.5455 21.3445 21.4951 22.6613 23.1749 23.2593 23.3695 23.9362 23.9781 24.3710 24.5739 24.6445 25.2954 25.7932 26.1943 26.4348 26.7949 27.1335 27.2813 27.2979 27.6085 28.1084 28.9903 29.1403 29.4103 30.1534 30.3676 30.6976 31.1632 31.4575 31.5742 31.8904 32.1341 32.2902 32.9966 33.5120 33.6683 34.0650 34.3816 34.8133 35.3487 37.1976 37.3851 37.7034 38.3810 39.6670 46.4664 46.6711 46.7948 47.0725 47.8085 47.8806 47.9402 47.9513 48.0450 48.0876 48.1048 48.1398 48.1529 48.3006 48.3345 48.4171 48.5233 48.5801 48.6210 48.7232 48.7601 48.8940 49.2404 49.6368 50.4817 50.7287 51.3290 52.4770 53.0573 53.1869 53.5115 53.9973 54.2393 54.4401 54.5549 65.0694 67.4689 67.9267 68.8610 69.1227 69.3527 70.0456 70.3411 72.1261 72.4548 72.7355 73.5888 74.1426 74.3013 74.9536 75.6377 76.2838 77.7460 79.0761 686.8669 687.8032 690.1633 692.8354 692.8953 694.8242 695.8171 696.2627 698.2933 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.850507 0.482728 0.482918 0.500809 0.464471 0.471606 -0.929599 0.458701 -0.905182 0.506059 0.462470 0.503901 -0.908221 0.470081 -0.894626 0.474435 -0.899939 0.475928 -0.930257 0.474395 0.472921 -0.886402 0.479383 0.480992 -0.898245 0.482074 0.482948 0.476157 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8505 0.5173 0.5171 0.4992 0.5355 0.5284 8.9296 0.5413 8.9052 0.4939 0.5375 0.4961 8.9082 0.5299 8.8946 0.5256 8.8999 0.5241 8.9303 0.5256 0.5271 8.8864 0.5206 0.5190 8.8982 0.5179 0.5171 0.5238 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8505 0.4827 0.4829 0.5008 0.4645 0.4716 -0.9296 0.4587 -0.9052 0.5061 0.4625 0.5039 -0.9082 0.4701 -0.8946 0.4744 -0.8999 0.4759 -0.9303 0.4744 0.4729 -0.8864 0.4794 0.4810 -0.8982 0.4821 0.4829 0.4762 1.7461 0.7514 0.7512 0.7776 0.7691 0.7623 1.6274 0.8071 1.6782 0.7667 0.8071 0.7733 1.6422 0.7995 1.6783 0.7603 1.6918 0.7995 1.6449 0.7997 0.7972 1.7114 0.7563 0.7849 1.7076 0.7536 0.7931 0.7943 1.7461 0.7514 0.7512 0.7776 0.7691 0.7623 1.6274 0.8071 1.6782 0.7667 0.8071 0.7733 1.6422 0.7995 1.6783 0.7603 1.6918 0.7995 1.6449 0.7997 0.7972 1.7114 0.7563 0.7849 1.7076 0.7536 0.7931 0.7943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7507 0.7506 0.1010 0.1250 0.5529 0.2258 0.7698 0.7605 0.7046 0.6826 0.1963 0.4961 0.5661 0.2710 0.1240 0.2031 0.6697 0.1743 0.1277 0.7601 0.6601 0.6231 0.1454 0.6510 0.6704 0.7541 0.6624 0.1324 0.1178 0.7509 0.5941 0 1 0 2 0 7 0 20 3 8 3 14 4 12 5 16 6 7 6 10 6 26 8 9 8 11 9 18 10 16 11 24 12 13 12 17 13 21 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 27 23 24 24 25 24 26 -0.011052269 -686.977946715254 -1.75769 0.09182 -1.66587 -0.68292 0.71166 0.02874 -1.03314 0.27425 -0.75889 1.83081 4.65355 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.08,.748,1.8106;-3.2415,1.6918,1.9134;-3.7685,.3168,2.3276;1.6134,1.4328,.6297;1.4604,-3.0906,-1.6804;-.8598,-2.9548,.7666;-2.3937,-.3458,-.7542;-2.7505,.0678,.0503;.6448,1.703,.8221;.2078,.9621,1.44;-1.8196,-1.0589,-.4097;.1645,1.6381,-.0733;1.6461,-2.4414,-.9947;1.7446,-1.5937,-1.4737;3.003,.9844,.1486;3.2315,.192,.6478;-.5831,-2.0965,.4307;.2413,-2.2576,-.0953;-.4512,-.0412,2.2043;-.4441,-.8423,1.6289;-1.3897,.2427,2.2035;1.866,.0428,-2.1521;2.1744,.2078,-3.0488;1.0078,.5035,-2.0657;-.4922,1.3317,-1.4518;-.8608,2.1092,-1.8852;-1.2576,.7204,-1.2496;2.757,.6533,-.7427; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 625.5537436399 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.395e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.018 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.08,.748,1.8106;-3.2415,1.6918,1.9134;-3.7685,.3168,2.3276;1.6134,1.4328,.6297;1.4604,-3.0906,-1.6804;-.8598,-2.9548,.7666;-2.3937,-.3458,-.7542;-2.7505,.0678,.0503;.6448,1.703,.8221;.2078,.9621,1.44;-1.8196,-1.0589,-.4097;.1645,1.6381,-.0733;1.6461,-2.4414,-.9947;1.7446,-1.5937,-1.4737;3.003,.9844,.1486;3.2315,.192,.6478;-.5831,-2.0965,.4307;.2413,-2.2576,-.0953;-.4512,-.0412,2.2043;-.4441,-.8423,1.6289;-1.3897,.2427,2.2035;1.866,.0428,-2.1521;2.1744,.2078,-3.0488;1.0078,.5035,-2.0657;-.4922,1.3317,-1.4518;-.8608,2.1092,-1.8852;-1.2576,.7204,-1.2496;2.757,.6533,-.7427; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1979 GEPOL Volume 1045.6126 GEPOL Surface-area 823.7640 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04965621 625.55374364 -1312.60339985 -2179.00674804 866.40334819 -0.13990568 -1369.65333393 682.60367772 2.00651326 45.000122240907 45.000122240907 90.000244481814 -45.133699771261 -4.029815314934 -49.163515086196 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4429 -530.8606 -530.7192 -530.6633 -530.6251 -530.4656 -530.4108 -530.2541 -530.1448 -31.9433 -30.8555 -30.7911 -30.6404 -30.5700 -30.3246 -30.2104 -29.9458 -29.8301 -17.1597 -17.0584 -16.5838 -16.4461 -16.4403 -16.2944 -16.2102 -16.2034 -16.0575 -15.8918 -13.9303 -13.6971 -13.1556 -12.8249 -12.6265 -12.4484 -12.2053 -11.9706 -11.5626 -10.7088 -10.6380 -10.5094 -10.4663 -10.3972 -10.3269 -10.1268 -10.0765 2.6790 3.4773 4.1761 4.3808 4.7469 5.2728 6.1045 6.1692 6.3676 7.2229 7.6156 8.2842 8.3425 8.7970 9.1013 9.3949 9.7622 9.8899 10.3563 20.5447 21.3486 21.4910 22.6591 23.1701 23.2618 23.3711 23.9343 23.9802 24.3711 24.5721 24.6470 25.2952 25.7872 26.1926 26.4349 26.7906 27.1337 27.2902 27.2989 27.6138 28.1090 28.9850 29.1386 29.4090 30.1499 30.3768 30.6984 31.1679 31.4591 31.5723 31.8904 32.1340 32.2911 32.9930 33.5236 33.6684 34.0749 34.3762 34.8198 35.3598 37.2072 37.3876 37.7034 38.3817 39.6696 46.4668 46.6715 46.7962 47.0721 47.8086 47.8812 47.9424 47.9524 48.0459 48.0879 48.1074 48.1406 48.1521 48.3011 48.3349 48.4183 48.5225 48.5838 48.6251 48.7237 48.7617 48.9012 49.2408 49.6386 50.4828 50.7190 51.3241 52.4794 53.0568 53.1834 53.5134 53.9958 54.2482 54.4448 54.5533 65.0716 67.4791 67.9356 68.8579 69.1333 69.3526 70.0427 70.3391 72.1285 72.4526 72.7352 73.5960 74.1460 74.3181 74.9720 75.6326 76.3018 77.7496 79.0767 686.8704 687.8058 690.1751 692.8409 692.9036 694.8363 695.8145 696.2729 698.2946 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.850521 0.482660 0.482868 0.500783 0.464452 0.471587 -0.929582 0.458672 -0.905192 0.506061 0.462474 0.503887 -0.908151 0.470071 -0.894661 0.474433 -0.899984 0.475944 -0.930294 0.474446 0.472860 -0.886433 0.479454 0.481080 -0.898202 0.482084 0.482931 0.476272 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8505 0.5173 0.5171 0.4992 0.5355 0.5284 8.9296 0.5413 8.9052 0.4939 0.5375 0.4961 8.9082 0.5299 8.8947 0.5256 8.9000 0.5241 8.9303 0.5256 0.5271 8.8864 0.5205 0.5189 8.8982 0.5179 0.5171 0.5237 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8505 0.4827 0.4829 0.5008 0.4645 0.4716 -0.9296 0.4587 -0.9052 0.5061 0.4625 0.5039 -0.9082 0.4701 -0.8947 0.4744 -0.9000 0.4759 -0.9303 0.4744 0.4729 -0.8864 0.4795 0.4811 -0.8982 0.4821 0.4829 0.4763 1.7459 0.7515 0.7512 0.7776 0.7691 0.7623 1.6274 0.8071 1.6782 0.7668 0.8071 0.7733 1.6424 0.7995 1.6783 0.7602 1.6917 0.7995 1.6448 0.7996 0.7973 1.7115 0.7563 0.7849 1.7077 0.7536 0.7931 0.7942 1.7459 0.7515 0.7512 0.7776 0.7691 0.7623 1.6274 0.8071 1.6782 0.7668 0.8071 0.7733 1.6424 0.7995 1.6783 0.7602 1.6917 0.7995 1.6448 0.7996 0.7973 1.7115 0.7563 0.7849 1.7077 0.7536 0.7931 0.7942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7508 0.7507 0.1010 0.1248 0.5528 0.2260 0.7698 0.7605 0.7047 0.6826 0.1962 0.4961 0.5662 0.2710 0.1240 0.2030 0.6696 0.1746 0.1279 0.7601 0.6598 0.6228 0.1455 0.6508 0.6706 0.7540 0.6622 0.1325 0.1179 0.7508 0.5942 0 1 0 2 0 7 0 20 3 8 3 14 4 12 5 16 6 7 6 10 6 26 8 9 8 11 9 18 10 16 11 24 12 13 12 17 13 21 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 27 23 24 24 25 24 26 -0.011053470 -686.977839815280 -1.75892 0.09343 -1.66549 -0.67547 0.71227 0.03680 -1.03452 0.27233 -0.76219 1.83198 4.65653 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.0799,.7481,1.8107;-3.2413,1.6919,1.9138;-3.7689,.3169,2.3272;1.6135,1.4331,.6302;1.4617,-3.0919,-1.6792;-.8594,-2.9549,.7667;-2.3937,-.3459,-.7542;-2.7505,.0671,.0507;.6447,1.7032,.8221;.2075,.9627,1.4402;-1.8195,-1.0592,-.4103;.1649,1.6381,-.0735;1.6463,-2.4407,-.9953;1.74,-1.5935,-1.4762;3.003,.984,.1495;3.2306,.1902,.6469;-.5834,-2.0967,.4297;.2434,-2.2571,-.0926;-.4512,-.0413,2.204;-.4443,-.8423,1.6283;-1.3896,.2426,2.2037;1.8667,.0434,-2.1518;2.1747,.208,-3.0487;1.0076,.5027,-2.0658;-.492,1.3312,-1.4521;-.8598,2.1089,-1.8858;-1.2581,.7213,-1.2485;2.7574,.6552,-.7427; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 625.5612271434 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.397e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.0799,.7481,1.8107;-3.2413,1.6919,1.9138;-3.7689,.3169,2.3272;1.6135,1.4331,.6302;1.4617,-3.0919,-1.6792;-.8594,-2.9549,.7667;-2.3937,-.3459,-.7542;-2.7505,.0671,.0507;.6447,1.7032,.8221;.2075,.9627,1.4402;-1.8195,-1.0592,-.4103;.1649,1.6381,-.0735;1.6463,-2.4407,-.9953;1.74,-1.5935,-1.4762;3.003,.984,.1495;3.2306,.1902,.6469;-.5834,-2.0967,.4297;.2434,-2.2571,-.0926;-.4512,-.0413,2.204;-.4443,-.8423,1.6283;-1.3896,.2426,2.2037;1.8667,.0434,-2.1518;2.1747,.208,-3.0487;1.0076,.5027,-2.0658;-.492,1.3312,-1.4521;-.8598,2.1089,-1.8858;-1.2581,.7213,-1.2485;2.7574,.6552,-.7427; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1979 GEPOL Volume 1045.6633 GEPOL Surface-area 823.8030 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04975560 625.56122714 -1312.61098274 -2179.02258108 866.41159834 -0.13988799 -1369.65446264 682.60470704 2.00651189 45.000121699427 45.000121699427 90.000243398855 -45.133555641692 -4.029813157132 -49.163368798824 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4439 -530.8652 -530.7196 -530.6579 -530.6275 -530.4679 -530.4146 -530.2678 -530.1450 -31.9432 -30.8565 -30.7912 -30.6409 -30.5719 -30.3248 -30.2127 -29.9472 -29.8314 -17.1600 -17.0583 -16.5833 -16.4469 -16.4407 -16.2957 -16.2113 -16.2036 -16.0602 -15.8926 -13.9307 -13.6972 -13.1549 -12.8272 -12.6277 -12.4476 -12.2077 -11.9713 -11.5638 -10.7091 -10.6390 -10.5098 -10.4652 -10.3983 -10.3302 -10.1289 -10.0770 2.6789 3.4774 4.1754 4.3812 4.7472 5.2719 6.1039 6.1685 6.3677 7.2219 7.6155 8.2817 8.3430 8.7980 9.0995 9.3954 9.7603 9.8905 10.3536 20.5453 21.3487 21.4912 22.6602 23.1714 23.2589 23.3700 23.9338 23.9793 24.3711 24.5726 24.6462 25.2947 25.7897 26.1946 26.4329 26.7921 27.1331 27.2850 27.2975 27.6095 28.1074 28.9877 29.1385 29.4091 30.1554 30.3755 30.7025 31.1677 31.4594 31.5720 31.8902 32.1334 32.2917 32.9976 33.5187 33.6689 34.0651 34.3776 34.8178 35.3530 37.2024 37.3859 37.7059 38.3787 39.6675 46.4666 46.6716 46.7964 47.0746 47.8084 47.8799 47.9421 47.9524 48.0451 48.0872 48.1063 48.1393 48.1512 48.3002 48.3343 48.4170 48.5232 48.5807 48.6222 48.7236 48.7608 48.8962 49.2399 49.6372 50.4812 50.7240 51.3248 52.4780 53.0560 53.1849 53.5094 53.9924 54.2480 54.4348 54.5529 65.0707 67.4737 67.9331 68.8632 69.1283 69.3568 70.0462 70.3406 72.1272 72.4525 72.7387 73.6024 74.1436 74.3098 74.9596 75.6363 76.2957 77.7441 79.0744 686.8681 687.8043 690.1701 692.8390 692.8969 694.8359 695.8166 696.2680 698.2914 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.850538 0.482652 0.482850 0.500805 0.464408 0.471595 -0.929586 0.458668 -0.905193 0.506069 0.462465 0.503883 -0.908296 0.470228 -0.894682 0.474471 -0.900039 0.475975 -0.930288 0.474482 0.472827 -0.886406 0.479470 0.481106 -0.898222 0.482082 0.482955 0.476259 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8505 0.5173 0.5172 0.4992 0.5356 0.5284 8.9296 0.5413 8.9052 0.4939 0.5375 0.4961 8.9083 0.5298 8.8947 0.5255 8.9000 0.5240 8.9303 0.5255 0.5272 8.8864 0.5205 0.5189 8.8982 0.5179 0.5170 0.5237 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8505 0.4827 0.4828 0.5008 0.4644 0.4716 -0.9296 0.4587 -0.9052 0.5061 0.4625 0.5039 -0.9083 0.4702 -0.8947 0.4745 -0.9000 0.4760 -0.9303 0.4745 0.4728 -0.8864 0.4795 0.4811 -0.8982 0.4821 0.4830 0.4763 1.7459 0.7515 0.7513 0.7776 0.7691 0.7623 1.6274 0.8071 1.6782 0.7668 0.8071 0.7733 1.6422 0.7994 1.6783 0.7602 1.6917 0.7995 1.6448 0.7996 0.7973 1.7116 0.7563 0.7848 1.7077 0.7536 0.7931 0.7942 1.7459 0.7515 0.7513 0.7776 0.7691 0.7623 1.6274 0.8071 1.6782 0.7668 0.8071 0.7733 1.6422 0.7994 1.6783 0.7602 1.6917 0.7995 1.6448 0.7996 0.7973 1.7116 0.7563 0.7848 1.7077 0.7536 0.7931 0.7942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7508 0.7507 0.1009 0.1248 0.5527 0.2261 0.7698 0.7605 0.7047 0.6825 0.1962 0.4962 0.5662 0.2710 0.1240 0.2030 0.6693 0.1747 0.1281 0.7600 0.6598 0.6228 0.1455 0.6508 0.6707 0.7540 0.6621 0.1325 0.1180 0.7509 0.5942 0 1 0 2 0 7 0 20 3 8 3 14 4 12 5 16 6 7 6 10 6 26 8 9 8 11 9 18 10 16 11 24 12 13 12 17 13 21 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 27 23 24 24 25 24 26 -0.011053831 -686.977936355718 -1.76132 0.09412 -1.66721 -0.67698 0.71231 0.03533 -1.03241 0.27224 -0.76017 1.83268 4.65829 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.0806,.7483,1.8106;-3.2417,1.6922,1.9137;-3.7696,.3173,2.3273;1.6135,1.4336,.6301;1.4589,-3.0911,-1.6826;-.8583,-2.9544,.7673;-2.3932,-.3465,-.7538;-2.7507,.0667,.0505;.6446,1.7035,.8221;.2077,.9624,1.4397;-1.8192,-1.0595,-.4092;.165,1.6384,-.0736;1.6443,-2.4414,-.9975;1.7413,-1.5938,-1.4769;3.0029,.9845,.15;3.2312,.1911,.6478;-.5824,-2.0961,.4306;.2437,-2.2566,-.093;-.4515,-.0407,2.2044;-.4434,-.8417,1.6285;-1.3901,.2423,2.2037;1.8671,.0429,-2.151;2.1757,.2078,-3.0477;1.0077,.5018,-2.0655;-.4916,1.3305,-1.4523;-.8594,2.108,-1.8865;-1.2578,.7208,-1.2483;2.7564,.655,-.7417; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 625.5718576494 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.396e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.023 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.0806,.7483,1.8106;-3.2417,1.6922,1.9137;-3.7696,.3173,2.3273;1.6135,1.4336,.6301;1.4589,-3.0911,-1.6826;-.8583,-2.9544,.7673;-2.3932,-.3465,-.7538;-2.7507,.0667,.0505;.6446,1.7035,.8221;.2077,.9624,1.4397;-1.8192,-1.0595,-.4092;.165,1.6384,-.0736;1.6443,-2.4414,-.9975;1.7413,-1.5938,-1.4769;3.0029,.9845,.15;3.2312,.1911,.6478;-.5824,-2.0961,.4306;.2437,-2.2566,-.093;-.4515,-.0407,2.2044;-.4434,-.8417,1.6285;-1.3901,.2423,2.2037;1.8671,.0429,-2.151;2.1757,.2078,-3.0477;1.0077,.5018,-2.0655;-.4916,1.3305,-1.4523;-.8594,2.108,-1.8865;-1.2578,.7208,-1.2483;2.7564,.655,-.7417; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1980 GEPOL Volume 1045.6194 GEPOL Surface-area 823.7880 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04971027 625.57185765 -1312.62156792 -2179.04319529 866.42162737 -0.13988101 -1369.65381746 682.60410719 2.00651271 45.000122325429 45.000122325429 90.000244650858 -45.133679791191 -4.029836424378 -49.163516215568 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4445 -530.8605 -530.7193 -530.6649 -530.6240 -530.4660 -530.4113 -530.2575 -530.1445 -31.9438 -30.8546 -30.7924 -30.6404 -30.5703 -30.3250 -30.2108 -29.9460 -29.8299 -17.1601 -17.0580 -16.5846 -16.4452 -16.4406 -16.2950 -16.2108 -16.2041 -16.0585 -15.8925 -13.9297 -13.6974 -13.1554 -12.8267 -12.6272 -12.4477 -12.2053 -11.9712 -11.5621 -10.7085 -10.6375 -10.5093 -10.4669 -10.3978 -10.3289 -10.1254 -10.0768 2.6794 3.4777 4.1766 4.3817 4.7465 5.2730 6.1044 6.1690 6.3677 7.2221 7.6162 8.2846 8.3444 8.7996 9.1011 9.3953 9.7638 9.8909 10.3550 20.5445 21.3479 21.4908 22.6604 23.1700 23.2596 23.3706 23.9352 23.9806 24.3726 24.5732 24.6465 25.2947 25.7853 26.1948 26.4334 26.7912 27.1336 27.2856 27.2958 27.6120 28.1067 28.9869 29.1383 29.4103 30.1577 30.3784 30.7034 31.1688 31.4620 31.5725 31.8888 32.1327 32.2922 32.9976 33.5235 33.6711 34.0672 34.3787 34.8205 35.3539 37.2050 37.3860 37.7061 38.3768 39.6675 46.4669 46.6721 46.7961 47.0769 47.8089 47.8809 47.9432 47.9531 48.0455 48.0862 48.1075 48.1427 48.1494 48.3009 48.3341 48.4169 48.5249 48.5816 48.6243 48.7240 48.7608 48.8975 49.2410 49.6371 50.4809 50.7256 51.3262 52.4780 53.0562 53.1849 53.5077 53.9929 54.2489 54.4359 54.5527 65.0715 67.4799 67.9393 68.8632 69.1312 69.3577 70.0473 70.3401 72.1275 72.4537 72.7371 73.6080 74.1431 74.3181 74.9703 75.6372 76.3091 77.7430 79.0727 686.8704 687.8060 690.1750 692.8411 692.9048 694.8427 695.8179 696.2727 698.2931 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.850534 0.482622 0.482821 0.500806 0.464392 0.471581 -0.929589 0.458655 -0.905180 0.506061 0.462475 0.503872 -0.908265 0.470214 -0.894683 0.474461 -0.900072 0.475998 -0.930294 0.474494 0.472796 -0.886422 0.479517 0.481165 -0.898216 0.482081 0.482949 0.476293 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8505 0.5174 0.5172 0.4992 0.5356 0.5284 8.9296 0.5413 8.9052 0.4939 0.5375 0.4961 8.9083 0.5298 8.8947 0.5255 8.9001 0.5240 8.9303 0.5255 0.5272 8.8864 0.5205 0.5188 8.8982 0.5179 0.5171 0.5237 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8505 0.4826 0.4828 0.5008 0.4644 0.4716 -0.9296 0.4587 -0.9052 0.5061 0.4625 0.5039 -0.9083 0.4702 -0.8947 0.4745 -0.9001 0.4760 -0.9303 0.4745 0.4728 -0.8864 0.4795 0.4812 -0.8982 0.4821 0.4829 0.4763 1.7458 0.7515 0.7513 0.7775 0.7691 0.7623 1.6274 0.8071 1.6782 0.7668 0.8071 0.7733 1.6423 0.7994 1.6783 0.7602 1.6917 0.7994 1.6448 0.7996 0.7973 1.7117 0.7562 0.7848 1.7077 0.7536 0.7931 0.7942 1.7458 0.7515 0.7513 0.7775 0.7691 0.7623 1.6274 0.8071 1.6782 0.7668 0.8071 0.7733 1.6423 0.7994 1.6783 0.7602 1.6917 0.7994 1.6448 0.7996 0.7973 1.7117 0.7562 0.7848 1.7077 0.7536 0.7931 0.7942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7508 0.7507 0.1009 0.1247 0.5526 0.2261 0.7698 0.7605 0.7048 0.6825 0.1962 0.4962 0.5663 0.2709 0.1241 0.2029 0.6692 0.1748 0.1282 0.7600 0.6597 0.6226 0.1456 0.6507 0.6708 0.7540 0.6620 0.1326 0.1181 0.7509 0.5942 0 1 0 2 0 7 0 20 3 8 3 14 4 12 5 16 6 7 6 10 6 26 8 9 8 11 9 18 10 16 11 24 12 13 12 17 13 21 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 27 23 24 24 25 24 26 -0.011054122 -686.977883411734 -1.75898 0.09534 -1.66365 -0.67557 0.71260 0.03702 -1.03371 0.27140 -0.76231 1.83036 4.65239 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.0819,.7482,1.8112;-3.2433,1.6923,1.9127;-3.7711,.318,2.3282;1.6132,1.4334,.6303;1.4504,-3.0895,-1.6886;-.8553,-2.953,.7687;-2.3925,-.3479,-.7528;-2.7498,.0658,.0515;.6443,1.7043,.8219;.2068,.9645,1.4405;-1.8173,-1.06,-.408;.1648,1.6382,-.0737;1.6431,-2.443,-1.0023;1.7386,-1.5937,-1.4795;3.0024,.9852,.1513;3.2308,.1926,.6503;-.5791,-2.0949,.4316;.2456,-2.2563,-.0942;-.4515,-.0398,2.2048;-.4432,-.8405,1.6286;-1.3902,.2429,2.2046;1.8683,.0424,-2.1493;2.1779,.2066,-3.0457;1.0094,.5025,-2.0645;-.4909,1.3287,-1.4529;-.859,2.1056,-1.888;-1.2566,.7183,-1.2496;2.7567,.6543,-.7403; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 625.5873335837 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.396e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.0819,.7482,1.8112;-3.2433,1.6923,1.9127;-3.7711,.318,2.3282;1.6132,1.4334,.6303;1.4504,-3.0895,-1.6886;-.8553,-2.953,.7687;-2.3925,-.3479,-.7528;-2.7498,.0658,.0515;.6443,1.7043,.8219;.2068,.9645,1.4405;-1.8173,-1.06,-.408;.1648,1.6382,-.0737;1.6431,-2.443,-1.0023;1.7386,-1.5937,-1.4795;3.0024,.9852,.1513;3.2308,.1926,.6503;-.5791,-2.0949,.4316;.2456,-2.2563,-.0942;-.4515,-.0398,2.2048;-.4432,-.8405,1.6286;-1.3902,.2429,2.2046;1.8683,.0424,-2.1493;2.1779,.2066,-3.0457;1.0094,.5025,-2.0645;-.4909,1.3287,-1.4529;-.859,2.1056,-1.888;-1.2566,.7183,-1.2496;2.7567,.6543,-.7403; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1982 GEPOL Volume 1045.5521 GEPOL Surface-area 823.8007 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04974313 625.58733358 -1312.63707671 -2179.07017814 866.43310143 -0.13996738 -1369.65355933 682.60381620 2.00651319 45.000123673931 45.000123673931 90.000247347862 -45.133592955481 -4.029859780264 -49.163452735745 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4442 -530.8621 -530.7207 -530.6615 -530.6275 -530.4662 -530.4127 -530.2600 -530.1443 -31.9440 -30.8542 -30.7931 -30.6410 -30.5707 -30.3250 -30.2105 -29.9452 -29.8293 -17.1600 -17.0579 -16.5851 -16.4448 -16.4416 -16.2941 -16.2117 -16.2048 -16.0583 -15.8920 -13.9300 -13.6974 -13.1556 -12.8274 -12.6275 -12.4476 -12.2066 -11.9707 -11.5638 -10.7092 -10.6379 -10.5101 -10.4661 -10.3978 -10.3285 -10.1256 -10.0765 2.6797 3.4781 4.1766 4.3822 4.7454 5.2738 6.1042 6.1687 6.3675 7.2224 7.6189 8.2841 8.3451 8.8041 9.1033 9.3968 9.7646 9.8893 10.3555 20.5441 21.3487 21.4895 22.6607 23.1674 23.2593 23.3706 23.9326 23.9807 24.3727 24.5738 24.6481 25.2931 25.7826 26.1967 26.4311 26.7880 27.1318 27.2886 27.2976 27.6122 28.1058 28.9843 29.1377 29.4084 30.1582 30.3855 30.7053 31.1700 31.4638 31.5707 31.8887 32.1318 32.2933 32.9978 33.5284 33.6707 34.0663 34.3751 34.8234 35.3552 37.2051 37.3880 37.7057 38.3804 39.6692 46.4676 46.6707 46.7958 47.0789 47.8078 47.8805 47.9435 47.9538 48.0451 48.0862 48.1081 48.1413 48.1484 48.3006 48.3345 48.4169 48.5242 48.5827 48.6252 48.7249 48.7620 48.9001 49.2405 49.6344 50.4808 50.7210 51.3208 52.4763 53.0530 53.1855 53.5069 53.9887 54.2541 54.4290 54.5528 65.0708 67.4855 67.9468 68.8644 69.1362 69.3601 70.0438 70.3417 72.1263 72.4512 72.7409 73.6197 74.1473 74.3190 74.9750 75.6320 76.3162 77.7484 79.0695 686.8690 687.8052 690.1790 692.8456 692.9081 694.8548 695.8138 696.2788 698.2926 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.850591 0.482590 0.482804 0.500822 0.464394 0.471579 -0.929600 0.458625 -0.905161 0.506040 0.462487 0.503868 -0.908363 0.470247 -0.894700 0.474485 -0.900117 0.476013 -0.930321 0.474528 0.472763 -0.886360 0.479545 0.481242 -0.898194 0.482094 0.482931 0.476348 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8506 0.5174 0.5172 0.4992 0.5356 0.5284 8.9296 0.5414 8.9052 0.4940 0.5375 0.4961 8.9084 0.5298 8.8947 0.5255 8.9001 0.5240 8.9303 0.5255 0.5272 8.8864 0.5205 0.5188 8.8982 0.5179 0.5171 0.5237 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8506 0.4826 0.4828 0.5008 0.4644 0.4716 -0.9296 0.4586 -0.9052 0.5060 0.4625 0.5039 -0.9084 0.4702 -0.8947 0.4745 -0.9001 0.4760 -0.9303 0.4745 0.4728 -0.8864 0.4795 0.4812 -0.8982 0.4821 0.4829 0.4763 1.7456 0.7515 0.7513 0.7775 0.7691 0.7623 1.6274 0.8072 1.6783 0.7668 0.8071 0.7733 1.6422 0.7994 1.6783 0.7602 1.6916 0.7994 1.6448 0.7996 0.7973 1.7119 0.7562 0.7847 1.7078 0.7535 0.7932 0.7941 1.7456 0.7515 0.7513 0.7775 0.7691 0.7623 1.6274 0.8072 1.6783 0.7668 0.8071 0.7733 1.6422 0.7994 1.6783 0.7602 1.6916 0.7994 1.6448 0.7996 0.7973 1.7119 0.7562 0.7847 1.7078 0.7535 0.7932 0.7941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7509 0.7507 0.1009 0.1246 0.5524 0.2263 0.7698 0.7605 0.7048 0.6824 0.1962 0.4963 0.5664 0.2709 0.1241 0.2028 0.6689 0.1750 0.1285 0.7600 0.6596 0.6224 0.1457 0.6505 0.6710 0.7539 0.6618 0.1327 0.1182 0.7508 0.5942 0 1 0 2 0 7 0 20 3 8 3 14 4 12 5 16 6 7 6 10 6 26 8 9 8 11 9 18 10 16 11 24 12 13 12 17 13 21 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 27 23 24 24 25 24 26 -0.011055229 -686.977897618716 -1.76517 0.09629 -1.66887 -0.67162 0.71355 0.04193 -1.03466 0.27024 -0.76442 1.83609 4.66698 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.0819,.7482,1.8112;-3.2433,1.6923,1.9127;-3.7711,.318,2.3282;1.6132,1.4334,.6303;1.4504,-3.0895,-1.6886;-.8553,-2.953,.7687;-2.3925,-.3479,-.7528;-2.7498,.0658,.0515;.6443,1.7043,.8219;.2068,.9645,1.4405;-1.8173,-1.06,-.408;.1648,1.6382,-.0737;1.6431,-2.443,-1.0023;1.7386,-1.5937,-1.4795;3.0024,.9852,.1513;3.2308,.1926,.6503;-.5791,-2.0949,.4316;.2456,-2.2563,-.0942;-.4515,-.0398,2.2048;-.4432,-.8405,1.6286;-1.3902,.2429,2.2046;1.8683,.0424,-2.1493;2.1779,.2066,-3.0457;1.0094,.5025,-2.0645;-.4909,1.3287,-1.4529;-.859,2.1056,-1.888;-1.2566,.7183,-1.2496;2.7567,.6543,-.7403; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 625.5873335837 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.396e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.023 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.0819,.7482,1.8112;-3.2433,1.6923,1.9127;-3.7711,.318,2.3282;1.6132,1.4334,.6303;1.4504,-3.0895,-1.6886;-.8553,-2.953,.7687;-2.3925,-.3479,-.7528;-2.7498,.0658,.0515;.6443,1.7043,.8219;.2068,.9645,1.4405;-1.8173,-1.06,-.408;.1648,1.6382,-.0737;1.6431,-2.443,-1.0023;1.7386,-1.5937,-1.4795;3.0024,.9852,.1513;3.2308,.1926,.6503;-.5791,-2.0949,.4316;.2456,-2.2563,-.0942;-.4515,-.0398,2.2048;-.4432,-.8405,1.6286;-1.3902,.2429,2.2046;1.8683,.0424,-2.1493;2.1779,.2066,-3.0457;1.0094,.5025,-2.0645;-.4909,1.3287,-1.4529;-.859,2.1056,-1.888;-1.2566,.7183,-1.2496;2.7567,.6543,-.7403; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1982 GEPOL Volume 1045.5521 GEPOL Surface-area 823.8007 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04976063 625.58733358 -1312.63709421 -2179.07023516 866.43314094 -0.13995813 -1369.65360033 682.60383970 2.00651318 45.000123689448 45.000123689448 90.000247378897 -45.133564692223 -4.029860311238 -49.163425003461 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4445 -530.8609 -530.7197 -530.6652 -530.6261 -530.4660 -530.4130 -530.2608 -530.1447 -31.9441 -30.8538 -30.7939 -30.6408 -30.5707 -30.3254 -30.2107 -29.9454 -29.8294 -17.1600 -17.0581 -16.5858 -16.4443 -16.4415 -16.2940 -16.2116 -16.2052 -16.0587 -15.8919 -13.9298 -13.6974 -13.1560 -12.8273 -12.6273 -12.4475 -12.2066 -11.9709 -11.5639 -10.7090 -10.6376 -10.5099 -10.4671 -10.3976 -10.3286 -10.1257 -10.0766 2.6797 3.4781 4.1766 4.3822 4.7453 5.2734 6.1043 6.1688 6.3675 7.2223 7.6186 8.2841 8.3448 8.8039 9.1033 9.3966 9.7646 9.8893 10.3556 20.5441 21.3488 21.4895 22.6607 23.1671 23.2593 23.3707 23.9326 23.9807 24.3726 24.5738 24.6481 25.2930 25.7823 26.1967 26.4311 26.7880 27.1318 27.2886 27.2976 27.6120 28.1057 28.9844 29.1378 29.4084 30.1579 30.3850 30.7052 31.1701 31.4634 31.5709 31.8886 32.1318 32.2929 32.9978 33.5285 33.6706 34.0661 34.3751 34.8233 35.3550 37.2051 37.3880 37.7056 38.3803 39.6690 46.4675 46.6707 46.7958 47.0787 47.8078 47.8806 47.9437 47.9539 48.0452 48.0855 48.1083 48.1412 48.1479 48.3006 48.3345 48.4167 48.5242 48.5826 48.6253 48.7249 48.7619 48.9001 49.2406 49.6343 50.4809 50.7208 51.3207 52.4765 53.0530 53.1855 53.5067 53.9885 54.2543 54.4287 54.5527 65.0712 67.4853 67.9466 68.8643 69.1359 69.3600 70.0438 70.3418 72.1265 72.4513 72.7402 73.6196 74.1473 74.3189 74.9750 75.6322 76.3165 77.7482 79.0696 686.8688 687.8050 690.1791 692.8444 692.9088 694.8538 695.8139 696.2789 698.2926 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.850577 0.482576 0.482784 0.500824 0.464360 0.471581 -0.929606 0.458611 -0.905156 0.506041 0.462483 0.503852 -0.908398 0.470309 -0.894705 0.474502 -0.900162 0.476040 -0.930318 0.474548 0.472740 -0.886416 0.479583 0.481286 -0.898183 0.482095 0.482933 0.476371 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8506 0.5174 0.5172 0.4992 0.5356 0.5284 8.9296 0.5414 8.9052 0.4940 0.5375 0.4961 8.9084 0.5297 8.8947 0.5255 8.9002 0.5240 8.9303 0.5255 0.5273 8.8864 0.5204 0.5187 8.8982 0.5179 0.5171 0.5236 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8506 0.4826 0.4828 0.5008 0.4644 0.4716 -0.9296 0.4586 -0.9052 0.5060 0.4625 0.5039 -0.9084 0.4703 -0.8947 0.4745 -0.9002 0.4760 -0.9303 0.4745 0.4727 -0.8864 0.4796 0.4813 -0.8982 0.4821 0.4829 0.4764 1.7456 0.7515 0.7513 0.7775 0.7692 0.7623 1.6274 0.8072 1.6783 0.7668 0.8071 0.7733 1.6422 0.7993 1.6783 0.7602 1.6916 0.7994 1.6448 0.7995 0.7973 1.7119 0.7562 0.7847 1.7078 0.7535 0.7931 0.7941 1.7456 0.7515 0.7513 0.7775 0.7692 0.7623 1.6274 0.8072 1.6783 0.7668 0.8071 0.7733 1.6422 0.7993 1.6783 0.7602 1.6916 0.7994 1.6448 0.7995 0.7973 1.7119 0.7562 0.7847 1.7078 0.7535 0.7931 0.7941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7509 0.7508 0.1009 0.1245 0.5523 0.2264 0.7699 0.7605 0.7048 0.6824 0.1962 0.4963 0.5665 0.2709 0.1241 0.2028 0.6688 0.1751 0.1286 0.7600 0.6595 0.6223 0.1457 0.6505 0.6710 0.7539 0.6617 0.1327 0.1182 0.7508 0.5943 0 1 0 2 0 7 0 20 3 8 3 14 4 12 5 16 6 7 6 10 6 26 8 9 8 11 9 18 10 16 11 24 12 13 12 17 13 21 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 27 23 24 24 25 24 26 -0.011055229 -686.977915118845 -1.76517 0.09709 -1.66808 -0.67162 0.71372 0.04210 -1.03466 0.26996 -0.76470 1.83549 4.66543